<?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">Sep07-2020 20:52:10</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Vanadium (TZP, 2p frozen)</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:runtype">
                  <scalar dataType="xsd:string">GEOMETRY OPTIMIZATION</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.0">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.1">TZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="V"
                        id="a1"
                        x3="3.2588"
                        y3="1.7594"
                        z3="10.9452"/>
                  <atom elementType="V"
                        id="a2"
                        x3="3.9727"
                        y3="5.3084"
                        z3="10.6629"/>
                  <atom elementType="V"
                        id="a3"
                        x3="3.9034"
                        y3="8.2415"
                        z3="12.8070"/>
                  <atom elementType="O" id="a4" x3="3.8146" y3="5.5354" z3="8.9359"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.6715"
                        y3="5.1204"
                        z3="11.0085"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.5843"
                        y3="1.2119"
                        z3="10.7699"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.3100"
                        y3="0.6422"
                        z3="10.0642"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.2848"
                        y3="6.8338"
                        z3="11.5416"/>
                  <atom elementType="O"
                        id="a9"
                        x3="5.4013"
                        y3="8.9820"
                        z3="12.2239"/>
                  <atom elementType="O"
                        id="a10"
                        x3="4.2079"
                        y3="7.5446"
                        z3="14.4050"/>
                  <atom elementType="O"
                        id="a11"
                        x3="2.6628"
                        y3="9.4958"
                        z3="12.9544"/>
                  <atom elementType="O"
                        id="a12"
                        x3="3.0166"
                        y3="3.7616"
                        z3="11.1654"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.6873"
                        y3="1.7040"
                        z3="12.6626"/>
                  <atom elementType="V"
                        id="a14"
                        x3="3.2774"
                        y3="1.2443"
                        z3="14.5429"/>
                  <atom elementType="V"
                        id="a15"
                        x3="3.0216"
                        y3="4.0194"
                        z3="16.9511"/>
                  <atom elementType="V"
                        id="a16"
                        x3="4.4723"
                        y3="7.2948"
                        z3="16.3411"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.6786"
                        y3="3.5549"
                        z3="18.6021"/>
                  <atom elementType="O"
                        id="a18"
                        x3="1.5258"
                        y3="4.5724"
                        z3="16.2459"/>
                  <atom elementType="O"
                        id="a19"
                        x3="3.3887"
                        y3="-0.4132"
                        z3="15.1548"/>
                  <atom elementType="O"
                        id="a20"
                        x3="1.6617"
                        y3="1.4851"
                        z3="13.8642"/>
                  <atom elementType="O"
                        id="a21"
                        x3="4.2998"
                        y3="5.4114"
                        z3="16.9648"/>
                  <atom elementType="O"
                        id="a22"
                        x3="3.0943"
                        y3="8.2578"
                        z3="16.8940"/>
                  <atom elementType="O"
                        id="a23"
                        x3="3.6811"
                        y3="2.5176"
                        z3="16.0190"/>
                  <atom elementType="O"
                        id="a24"
                        x3="5.9619"
                        y3="8.0011"
                        z3="16.9864"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
               </bondArray>
               <formula concise="O18V6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">593.6382000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/18O.6V/rO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;1;2;3;14;15;16/rA:24nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;/rC:3.2588,1.7594,10.9452;3.9727,5.3084,10.6629;3.9034,8.2415,12.807;3.8146,5.5354,8.9359;5.6715,5.1204,11.0085;1.5843,1.2119,10.7699;4.31,.6422,10.0642;3.2848,6.8338,11.5416;5.4013,8.982,12.2239;4.2079,7.5446,14.405;2.6628,9.4958,12.9544;3.0166,3.7616,11.1654;3.6873,1.704,12.6626;3.2774,1.2443,14.5429;3.0216,4.0194,16.9511;4.4723,7.2948,16.3411;2.6786,3.5549,18.6021;1.5258,4.5724,16.2459;3.3887,-.4132,15.1548;1.6617,1.4851,13.8642;4.2998,5.4114,16.9648;3.0943,8.2578,16.894;3.6811,2.5176,16.019;5.9619,8.0011,16.9864;/R:/0/N:4,5,6,7,9,11,19,20,22,24,17,18,12,8,13,10,23,21,2,1,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="1781" startLine="1779">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="1785" startLine="1783">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="1794" startLine="1787">
                     <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="V" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.V</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Sep07-2020 20:52:08</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Vanadium</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">2p</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">Sep07-2020 20:52:09</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>
            </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">-7.77511227</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14982738</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">0.06136638</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">0.14982738</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06136638</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30299207</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">0.07044996</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="V"
                                 id="a1"
                                 x3="3.29935"
                                 y3="1.84391"
                                 z3="10.997564"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.008809"
                                 y3="5.347942"
                                 z3="10.619726"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.893223"
                                 y3="8.205085"
                                 z3="12.77341"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.887672"
                                 y3="5.572382"
                                 z3="8.914952"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.669172"
                                 y3="5.161814"
                                 z3="11.01715"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.686262"
                                 y3="1.273501"
                                 z3="10.701249"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.410635"
                                 y3="0.807592"
                                 z3="10.149803"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.29169"
                                 y3="6.842267"
                                 z3="11.491675"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.36166"
                                 y3="8.946215"
                                 z3="12.216865"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.189518"
                                 y3="7.480578"
                                 z3="14.360643"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.665623"
                                 y3="9.425584"
                                 z3="12.923819"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.045261"
                                 y3="3.831836"
                                 z3="11.121134"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.630336"
                                 y3="1.750566"
                                 z3="12.729596"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="3.144854"
                                 y3="1.261712"
                                 z3="14.571804"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.024792"
                                 y3="3.999372"
                                 z3="16.954166"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.441359"
                                 y3="7.232513"
                                 z3="16.276656"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.788447"
                                 y3="3.540767"
                                 z3="18.596312"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.521526"
                                 y3="4.538697"
                                 z3="16.333489"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.418675"
                                 y3="-0.352858"
                                 z3="15.142318"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.468591"
                                 y3="1.411645"
                                 z3="14.167144"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.294913"
                                 y3="5.377297"
                                 z3="16.899317"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.127553"
                                 y3="8.175559"
                                 z3="16.891911"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.640615"
                                 y3="2.514032"
                                 z3="15.998479"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.928788"
                                 y3="7.898554"
                                 z3="16.863813"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="O18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/18O.6V/rO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;1;2;3;14;15;16/rA:24nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;/rC:3.2994,1.8439,10.9976;4.0088,5.3479,10.6197;3.8932,8.2051,12.7734;3.8877,5.5724,8.915;5.6692,5.1618,11.0172;1.6863,1.2735,10.7012;4.4106,.8076,10.1498;3.2917,6.8423,11.4917;5.3617,8.9462,12.2169;4.1895,7.4806,14.3606;2.6656,9.4256,12.9238;3.0453,3.8318,11.1211;3.6303,1.7506,12.7296;3.1449,1.2617,14.5718;3.0248,3.9994,16.9542;4.4414,7.2325,16.2767;2.7884,3.5408,18.5963;1.5215,4.5387,16.3335;3.4187,-.3529,15.1423;1.4686,1.4116,14.1671;4.2949,5.3773,16.8993;3.1276,8.1756,16.8919;3.6406,2.514,15.9985;5.9288,7.8986,16.8638;/R:/0/N:4,5,6,7,9,11,19,20,22,24,17,18,12,8,13,10,23,21,2,1,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</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">-7.86184924</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10247121</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">0.04702369</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">0.10247121</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04702369</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30102877</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">0.08078511</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="V"
                                 id="a1"
                                 x3="3.28441"
                                 y3="1.987695"
                                 z3="11.130115"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.045353"
                                 y3="5.384469"
                                 z3="10.605129"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.899847"
                                 y3="8.133916"
                                 z3="12.726451"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.964822"
                                 y3="5.582908"
                                 z3="8.933669"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.64889"
                                 y3="5.196713"
                                 z3="11.056574"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.760851"
                                 y3="1.392952"
                                 z3="10.755873"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.441538"
                                 y3="1.108621"
                                 z3="10.270252"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.302388"
                                 y3="6.84509"
                                 z3="11.447221"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.334207"
                                 y3="8.842148"
                                 z3="12.208028"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.165315"
                                 y3="7.366042"
                                 z3="14.306968"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.717289"
                                 y3="9.32369"
                                 z3="12.86894"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.064389"
                                 y3="3.931858"
                                 z3="11.130852"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.577069"
                                 y3="1.831775"
                                 z3="12.868044"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="3.070594"
                                 y3="1.281571"
                                 z3="14.629467"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.015764"
                                 y3="3.977069"
                                 z3="16.917667"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.376486"
                                 y3="7.138876"
                                 z3="16.183661"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.867311"
                                 y3="3.543331"
                                 z3="18.532742"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.526943"
                                 y3="4.476531"
                                 z3="16.357169"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.47534"
                                 y3="-0.277905"
                                 z3="15.082238"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.431214"
                                 y3="1.365593"
                                 z3="14.379118"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.257145"
                                 y3="5.34154"
                                 z3="16.800436"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.151176"
                                 y3="8.046202"
                                 z3="16.854415"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.618002"
                                 y3="2.511759"
                                 z3="15.972288"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.842982"
                                 y3="7.754121"
                                 z3="16.695676"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="O18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/18O.6V/rO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;1;2;3;14;15;16/rA:24nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;/rC:3.2844,1.9877,11.1301;4.0454,5.3845,10.6051;3.8998,8.1339,12.7265;3.9648,5.5829,8.9337;5.6489,5.1967,11.0566;1.7609,1.393,10.7559;4.4415,1.1086,10.2703;3.3024,6.8451,11.4472;5.3342,8.8421,12.208;4.1653,7.366,14.307;2.7173,9.3237,12.8689;3.0644,3.9319,11.1309;3.5771,1.8318,12.868;3.0706,1.2816,14.6295;3.0158,3.9771,16.9177;4.3765,7.1389,16.1837;2.8673,3.5433,18.5327;1.5269,4.4765,16.3572;3.4753,-.2779,15.0822;1.4312,1.3656,14.3791;4.2571,5.3415,16.8004;3.1512,8.0462,16.8544;3.618,2.5118,15.9723;5.843,7.7541,16.6957;/R:/0/N:4,5,6,7,9,11,19,20,22,24,17,18,12,8,13,10,23,21,2,1,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</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">-7.94233527</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05561561</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">0.02097265</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">0.05561561</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02097265</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30132751</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">0.07790031</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="V"
                                 id="a1"
                                 x3="3.253705"
                                 y3="2.122985"
                                 z3="11.251337"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.05777"
                                 y3="5.4150"
                                 z3="10.582335"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.940284"
                                 y3="8.074849"
                                 z3="12.691967"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.986796"
                                 y3="5.606648"
                                 z3="8.924531"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.637179"
                                 y3="5.202188"
                                 z3="11.048127"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.803399"
                                 y3="1.465684"
                                 z3="10.809826"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.466895"
                                 y3="1.409949"
                                 z3="10.363259"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.32801"
                                 y3="6.869535"
                                 z3="11.406331"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.375766"
                                 y3="8.750047"
                                 z3="12.210581"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.157247"
                                 y3="7.257096"
                                 z3="14.270788"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.79978"
                                 y3="9.272552"
                                 z3="12.835052"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.04859"
                                 y3="4.009153"
                                 z3="11.114227"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.524117"
                                 y3="1.903565"
                                 z3="12.99876"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="3.006188"
                                 y3="1.283424"
                                 z3="14.681161"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.982067"
                                 y3="3.965621"
                                 z3="16.879871"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.321975"
                                 y3="7.064191"
                                 z3="16.114059"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.879895"
                                 y3="3.55511"
                                 z3="18.488564"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.49622"
                                 y3="4.449173"
                                 z3="16.344932"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.664121"
                                 y3="-0.193889"
                                 z3="15.026382"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.375316"
                                 y3="1.176148"
                                 z3="14.611347"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.212441"
                                 y3="5.310494"
                                 z3="16.709586"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.148044"
                                 y3="7.968623"
                                 z3="16.82497"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.577301"
                                 y3="2.508358"
                                 z3="15.946305"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.79622"
                                 y3="7.640062"
                                 z3="16.578698"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="O18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/18O.6V/rO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;1;2;3;14;15;16/rA:24nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;/rC:3.2537,2.123,11.2513;4.0578,5.415,10.5823;3.9403,8.0748,12.692;3.9868,5.6066,8.9245;5.6372,5.2022,11.0481;1.8034,1.4657,10.8098;4.4669,1.4099,10.3633;3.328,6.8695,11.4063;5.3758,8.75,12.2106;4.1572,7.2571,14.2708;2.7998,9.2726,12.8351;3.0486,4.0092,11.1142;3.5241,1.9036,12.9988;3.0062,1.2834,14.6812;2.9821,3.9656,16.8799;4.322,7.0642,16.1141;2.8799,3.5551,18.4886;1.4962,4.4492,16.3449;3.6641,-.1939,15.0264;1.3753,1.1761,14.6113;4.2124,5.3105,16.7096;3.148,7.9686,16.825;3.5773,2.5084,15.9463;5.7962,7.6401,16.5787;/R:/0/N:4,5,6,7,9,11,19,20,22,24,17,18,12,8,13,10,23,21,2,1,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</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">-7.96822003</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04711586</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">0.01458030</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">0.04711586</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01458030</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.20431553</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">0.05875281</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="V"
                                 id="a1"
                                 x3="3.17932"
                                 y3="2.21158"
                                 z3="11.309801"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.063843"
                                 y3="5.414656"
                                 z3="10.591749"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.977313"
                                 y3="8.030414"
                                 z3="12.68437"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.037016"
                                 y3="5.62215"
                                 z3="8.937938"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.619139"
                                 y3="5.155216"
                                 z3="11.099374"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.763357"
                                 y3="1.485204"
                                 z3="10.863567"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.42463"
                                 y3="1.614264"
                                 z3="10.392435"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.360197"
                                 y3="6.888075"
                                 z3="11.390091"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.427331"
                                 y3="8.69126"
                                 z3="12.233579"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.157636"
                                 y3="7.170081"
                                 z3="14.262181"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.85624"
                                 y3="9.24177"
                                 z3="12.837539"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.997103"
                                 y3="4.038807"
                                 z3="11.073453"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.494879"
                                 y3="1.946116"
                                 z3="13.060285"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="3.019151"
                                 y3="1.288649"
                                 z3="14.700872"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.959192"
                                 y3="3.974549"
                                 z3="16.825966"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.289612"
                                 y3="7.030891"
                                 z3="16.080112"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.82709"
                                 y3="3.58661"
                                 z3="18.436495"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.488641"
                                 y3="4.456601"
                                 z3="16.249662"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.843861"
                                 y3="-0.124098"
                                 z3="14.971957"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.398903"
                                 y3="1.008339"
                                 z3="14.800558"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.193004"
                                 y3="5.30003"
                                 z3="16.644052"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.115579"
                                 y3="7.934657"
                                 z3="16.807943"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.573791"
                                 y3="2.51365"
                                 z3="15.924472"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.772497"
                                 y3="7.607093"
                                 z3="16.534543"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="O18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/18O.6V/rO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;1;2;3;14;15;16/rA:24nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;/rC:3.1793,2.2116,11.3098;4.0638,5.4147,10.5917;3.9773,8.0304,12.6844;4.037,5.6222,8.9379;5.6191,5.1552,11.0994;1.7634,1.4852,10.8636;4.4246,1.6143,10.3924;3.3602,6.8881,11.3901;5.4273,8.6913,12.2336;4.1576,7.1701,14.2622;2.8562,9.2418,12.8375;2.9971,4.0388,11.0735;3.4949,1.9461,13.0603;3.0192,1.2886,14.7009;2.9592,3.9745,16.826;4.2896,7.0309,16.0801;2.8271,3.5866,18.4365;1.4886,4.4566,16.2497;3.8439,-.1241,14.972;1.3989,1.0083,14.8006;4.193,5.3,16.6441;3.1156,7.9347,16.8079;3.5738,2.5137,15.9245;5.7725,7.6071,16.5345;/R:/0/N:4,5,6,7,9,11,19,20,22,24,17,18,12,8,13,10,23,21,2,1,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</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">-7.97484888</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02868187</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">0.00750364</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">0.02868187</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00750364</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12330410</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">0.03269972</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="V"
                                 id="a1"
                                 x3="3.130538"
                                 y3="2.225224"
                                 z3="11.310943"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.061057"
                                 y3="5.404152"
                                 z3="10.620581"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.980192"
                                 y3="8.027718"
                                 z3="12.697179"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.087704"
                                 y3="5.621709"
                                 z3="8.967032"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.597167"
                                 y3="5.119659"
                                 z3="11.174914"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.702627"
                                 y3="1.486506"
                                 z3="10.895391"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.35899"
                                 y3="1.62544"
                                 z3="10.366783"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.36659"
                                 y3="6.896966"
                                 z3="11.398666"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.43407"
                                 y3="8.696114"
                                 z3="12.251462"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.164715"
                                 y3="7.144323"
                                 z3="14.269182"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.854522"
                                 y3="9.238397"
                                 z3="12.867893"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.955795"
                                 y3="4.031984"
                                 z3="11.047987"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.505179"
                                 y3="1.941419"
                                 z3="13.05633"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="3.070432"
                                 y3="1.281679"
                                 z3="14.699278"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.951375"
                                 y3="3.990109"
                                 z3="16.78287"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.300595"
                                 y3="7.035475"
                                 z3="16.080278"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.736899"
                                 y3="3.629572"
                                 z3="18.394069"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.512692"
                                 y3="4.478312"
                                 z3="16.126358"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.922523"
                                 y3="-0.124245"
                                 z3="14.959238"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.451027"
                                 y3="0.959918"
                                 z3="14.846014"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.203342"
                                 y3="5.302285"
                                 z3="16.628628"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.111903"
                                 y3="7.939632"
                                 z3="16.802397"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.593687"
                                 y3="2.511103"
                                 z3="15.929293"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.785705"
                                 y3="7.623115"
                                 z3="16.540227"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="O18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/18O.6V/rO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;1;2;3;14;15;16/rA:24nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;/rC:3.1305,2.2252,11.3109;4.0611,5.4042,10.6206;3.9802,8.0277,12.6972;4.0877,5.6217,8.967;5.5972,5.1197,11.1749;1.7026,1.4865,10.8954;4.359,1.6254,10.3668;3.3666,6.897,11.3987;5.4341,8.6961,12.2515;4.1647,7.1443,14.2692;2.8545,9.2384,12.8679;2.9558,4.032,11.048;3.5052,1.9414,13.0563;3.0704,1.2817,14.6993;2.9514,3.9901,16.7829;4.3006,7.0355,16.0803;2.7369,3.6296,18.3941;1.5127,4.4783,16.1264;3.9225,-.1242,14.9592;1.451,.9599,14.846;4.2033,5.3023,16.6286;3.1119,7.9396,16.8024;3.5937,2.5111,15.9293;5.7857,7.6231,16.5402;/R:/0/N:4,5,6,7,9,11,19,20,22,24,17,18,12,8,13,10,23,21,2,1,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</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">-7.97581314</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01083592</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">0.00287285</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">0.01083592</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00287285</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12575903</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">0.03345779</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="V"
                                 id="a1"
                                 x3="3.096606"
                                 y3="2.220597"
                                 z3="11.305588"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.055205"
                                 y3="5.392287"
                                 z3="10.653319"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.968047"
                                 y3="8.031597"
                                 z3="12.717956"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.139652"
                                 y3="5.618911"
                                 z3="9.002048"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.571067"
                                 y3="5.086664"
                                 z3="11.254365"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.650682"
                                 y3="1.480691"
                                 z3="10.931035"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.303875"
                                 y3="1.59313"
                                 z3="10.344865"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.361626"
                                 y3="6.900761"
                                 z3="11.414365"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.415883"
                                 y3="8.722822"
                                 z3="12.268156"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.174712"
                                 y3="7.126834"
                                 z3="14.278379"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.827263"
                                 y3="9.230492"
                                 z3="12.913107"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.918196"
                                 y3="4.01541"
                                 z3="11.0231"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.522944"
                                 y3="1.931903"
                                 z3="13.046311"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="3.108874"
                                 y3="1.274451"
                                 z3="14.693785"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.941992"
                                 y3="4.011983"
                                 z3="16.739036"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.33039"
                                 y3="7.044522"
                                 z3="16.085809"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.638169"
                                 y3="3.682017"
                                 z3="18.346211"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.544231"
                                 y3="4.512132"
                                 z3="16.000599"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.995023"
                                 y3="-0.117889"
                                 z3="14.952626"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.4869"
                                 y3="0.923847"
                                 z3="14.829038"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.22344"
                                 y3="5.303924"
                                 z3="16.624602"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.137273"
                                 y3="7.957953"
                                 z3="16.80506"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.603715"
                                 y3="2.507557"
                                 z3="15.940455"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.823558"
                                 y3="7.63397"
                                 z3="16.54318"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="O18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/18O.6V/rO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;1;2;3;14;15;16/rA:24nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;/rC:3.0966,2.2206,11.3056;4.0552,5.3923,10.6533;3.968,8.0316,12.718;4.1397,5.6189,9.002;5.5711,5.0867,11.2544;1.6507,1.4807,10.931;4.3039,1.5931,10.3449;3.3616,6.9008,11.4144;5.4159,8.7228,12.2682;4.1747,7.1268,14.2784;2.8273,9.2305,12.9131;2.9182,4.0154,11.0231;3.5229,1.9319,13.0463;3.1089,1.2745,14.6938;2.942,4.012,16.739;4.3304,7.0445,16.0858;2.6382,3.682,18.3462;1.5442,4.5121,16.0006;3.995,-.1179,14.9526;1.4869,.9238,14.829;4.2234,5.3039,16.6246;3.1373,7.958,16.8051;3.6037,2.5076,15.9405;5.8236,7.634,16.5432;/R:/0/N:4,5,6,7,9,11,19,20,22,24,17,18,12,8,13,10,23,21,2,1,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</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">-7.97599213</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00838181</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">0.00299119</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">0.00838181</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00299119</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08132253</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">0.02238989</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="V"
                                 id="a1"
                                 x3="3.070049"
                                 y3="2.228364"
                                 z3="11.314027"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.056277"
                                 y3="5.385761"
                                 z3="10.672132"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.967778"
                                 y3="8.028648"
                                 z3="12.727808"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.174857"
                                 y3="5.611346"
                                 z3="9.024773"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.555475"
                                 y3="5.064131"
                                 z3="11.300902"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.611292"
                                 y3="1.499998"
                                 z3="10.975293"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.246989"
                                 y3="1.587712"
                                 z3="10.326707"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.36508"
                                 y3="6.902404"
                                 z3="11.420916"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.410878"
                                 y3="8.727971"
                                 z3="12.280564"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.179723"
                                 y3="7.110418"
                                 z3="14.281114"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.823308"
                                 y3="9.220121"
                                 z3="12.932093"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.897312"
                                 y3="4.0153"
                                 z3="11.015848"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.537294"
                                 y3="1.933022"
                                 z3="13.047175"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="3.139879"
                                 y3="1.272334"
                                 z3="14.693025"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.936776"
                                 y3="4.021828"
                                 z3="16.707901"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.335335"
                                 y3="7.045407"
                                 z3="16.085659"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.577117"
                                 y3="3.710531"
                                 z3="18.306616"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.568527"
                                 y3="4.522361"
                                 z3="15.919276"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.046854"
                                 y3="-0.106089"
                                 z3="14.946306"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.525143"
                                 y3="0.898585"
                                 z3="14.82388"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.230066"
                                 y3="5.304879"
                                 z3="16.623175"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.140821"
                                 y3="7.958377"
                                 z3="16.799322"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.615827"
                                 y3="2.50577"
                                 z3="15.946788"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.826668"
                                 y3="7.637389"
                                 z3="16.541694"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="O18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/18O.6V/rO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;1;2;3;14;15;16/rA:24nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;/rC:3.07,2.2284,11.314;4.0563,5.3858,10.6721;3.9678,8.0286,12.7278;4.1749,5.6113,9.0248;5.5555,5.0641,11.3009;1.6113,1.5,10.9753;4.247,1.5877,10.3267;3.3651,6.9024,11.4209;5.4109,8.728,12.2806;4.1797,7.1104,14.2811;2.8233,9.2201,12.9321;2.8973,4.0153,11.0158;3.5373,1.933,13.0472;3.1399,1.2723,14.693;2.9368,4.0218,16.7079;4.3353,7.0454,16.0857;2.5771,3.7105,18.3066;1.5685,4.5224,15.9193;4.0469,-.1061,14.9463;1.5251,.8986,14.8239;4.2301,5.3049,16.6232;3.1408,7.9584,16.7993;3.6158,2.5058,15.9468;5.8267,7.6374,16.5417;/R:/0/N:4,5,6,7,9,11,19,20,22,24,17,18,12,8,13,10,23,21,2,1,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</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">-7.97571883</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00515888</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">0.00197375</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">0.00515888</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00197375</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06108745</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">0.01818316</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="V"
                                 id="a1"
                                 x3="3.042368"
                                 y3="2.236603"
                                 z3="11.320372"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.062575"
                                 y3="5.381029"
                                 z3="10.681134"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.97885"
                                 y3="8.028687"
                                 z3="12.730939"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.201533"
                                 y3="5.601383"
                                 z3="9.035552"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.55065"
                                 y3="5.042641"
                                 z3="11.324992"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.567138"
                                 y3="1.527598"
                                 z3="11.021813"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.185902"
                                 y3="1.573516"
                                 z3="10.309156"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.378243"
                                 y3="6.905854"
                                 z3="11.419688"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.423657"
                                 y3="8.726608"
                                 z3="12.290413"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.183541"
                                 y3="7.103057"
                                 z3="14.280515"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.83625"
                                 y3="9.22064"
                                 z3="12.934106"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.882722"
                                 y3="4.023354"
                                 z3="11.014297"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.547946"
                                 y3="1.937478"
                                 z3="13.043602"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="3.167283"
                                 y3="1.271264"
                                 z3="14.690229"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.938102"
                                 y3="4.022276"
                                 z3="16.692174"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.323403"
                                 y3="7.048707"
                                 z3="16.086568"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.548717"
                                 y3="3.717165"
                                 z3="18.284773"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.584221"
                                 y3="4.516837"
                                 z3="15.877848"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.092124"
                                 y3="-0.095379"
                                 z3="14.936987"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.55917"
                                 y3="0.877772"
                                 z3="14.817956"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.23099"
                                 y3="5.308155"
                                 z3="16.629626"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.116238"
                                 y3="7.952948"
                                 z3="16.786598"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.633029"
                                 y3="2.503654"
                                 z3="15.951183"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.804673"
                                 y3="7.654718"
                                 z3="16.552476"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="O18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/18O.6V/rO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;1;2;3;14;15;16/rA:24nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;/rC:3.0424,2.2366,11.3204;4.0626,5.381,10.6811;3.9788,8.0287,12.7309;4.2015,5.6014,9.0356;5.5507,5.0426,11.325;1.5671,1.5276,11.0218;4.1859,1.5735,10.3092;3.3782,6.9059,11.4197;5.4237,8.7266,12.2904;4.1835,7.1031,14.2805;2.8363,9.2206,12.9341;2.8827,4.0234,11.0143;3.5479,1.9375,13.0436;3.1673,1.2713,14.6902;2.9381,4.0223,16.6922;4.3234,7.0487,16.0866;2.5487,3.7172,18.2848;1.5842,4.5168,15.8778;4.0921,-.0954,14.937;1.5592,.8778,14.818;4.231,5.3082,16.6296;3.1162,7.9529,16.7866;3.633,2.5037,15.9512;5.8047,7.6547,16.5525;/R:/0/N:4,5,6,7,9,11,19,20,22,24,17,18,12,8,13,10,23,21,2,1,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</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">-7.97555278</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00453520</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">0.00131885</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">0.00453520</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00131885</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07138790</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">0.02132534</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="V"
                                 id="a1"
                                 x3="3.011833"
                                 y3="2.24961"
                                 z3="11.32994"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.069606"
                                 y3="5.377194"
                                 z3="10.682591"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.999734"
                                 y3="8.026179"
                                 z3="12.731705"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.219796"
                                 y3="5.590311"
                                 z3="9.037462"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.549481"
                                 y3="5.019177"
                                 z3="11.333731"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.518419"
                                 y3="1.564736"
                                 z3="11.076384"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.114514"
                                 y3="1.563918"
                                 z3="10.288777"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.398437"
                                 y3="6.910972"
                                 z3="11.41347"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.452134"
                                 y3="8.713568"
                                 z3="12.301504"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.187416"
                                 y3="7.093575"
                                 z3="14.278577"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.865488"
                                 y3="9.22597"
                                 z3="12.929776"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.868252"
                                 y3="4.03709"
                                 z3="11.014331"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.560005"
                                 y3="1.946593"
                                 z3="13.040181"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="3.199058"
                                 y3="1.271946"
                                 z3="14.68768"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.938653"
                                 y3="4.018807"
                                 z3="16.683412"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.300375"
                                 y3="7.050772"
                                 z3="16.087656"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.526761"
                                 y3="3.714017"
                                 z3="18.270276"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.595181"
                                 y3="4.50459"
                                 z3="15.848684"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.145936"
                                 y3="-0.080535"
                                 z3="14.924894"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.599335"
                                 y3="0.852189"
                                 z3="14.817561"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.226231"
                                 y3="5.311996"
                                 z3="16.641694"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.073101"
                                 y3="7.942559"
                                 z3="16.765945"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.653496"
                                 y3="2.50263"
                                 z3="15.956857"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.766083"
                                 y3="7.6787"
                                 z3="16.569905"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="O18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/18O.6V/rO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;1;2;3;14;15;16/rA:24nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;/rC:3.0118,2.2496,11.3299;4.0696,5.3772,10.6826;3.9997,8.0262,12.7317;4.2198,5.5903,9.0375;5.5495,5.0192,11.3337;1.5184,1.5647,11.0764;4.1145,1.5639,10.2888;3.3984,6.911,11.4135;5.4521,8.7136,12.3015;4.1874,7.0936,14.2786;2.8655,9.226,12.9298;2.8683,4.0371,11.0143;3.56,1.9466,13.0402;3.1991,1.2719,14.6877;2.9387,4.0188,16.6834;4.3004,7.0508,16.0877;2.5268,3.714,18.2703;1.5952,4.5046,15.8487;4.1459,-.0805,14.9249;1.5993,.8522,14.8176;4.2262,5.312,16.6417;3.0731,7.9426,16.7659;3.6535,2.5026,15.9569;5.7661,7.6787,16.5699;/R:/0/N:4,5,6,7,9,11,19,20,22,24,17,18,12,8,13,10,23,21,2,1,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</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">-7.97547402</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00363204</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">0.00093963</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">0.00363204</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00093963</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07510191</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">0.02322311</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="V"
                                 id="a1"
                                 x3="2.980328"
                                 y3="2.264255"
                                 z3="11.340506"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.075794"
                                 y3="5.373844"
                                 z3="10.680049"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.025219"
                                 y3="8.021708"
                                 z3="12.732395"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.231408"
                                 y3="5.579653"
                                 z3="9.034651"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.549042"
                                 y3="4.995435"
                                 z3="11.334507"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.469287"
                                 y3="1.604944"
                                 z3="11.135556"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.039412"
                                 y3="1.554204"
                                 z3="10.270739"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.421379"
                                 y3="6.916488"
                                 z3="11.405819"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.488049"
                                 y3="8.693401"
                                 z3="12.31387"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.19163"
                                 y3="7.082408"
                                 z3="14.276868"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.903216"
                                 y3="9.233278"
                                 z3="12.924398"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.854158"
                                 y3="4.052923"
                                 z3="11.015366"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.572591"
                                 y3="1.959228"
                                 z3="13.036037"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="3.233551"
                                 y3="1.274551"
                                 z3="14.684591"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.938188"
                                 y3="4.014002"
                                 z3="16.67732"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.272841"
                                 y3="7.05234"
                                 z3="16.089279"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.505605"
                                 y3="3.705417"
                                 z3="18.257842"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.603924"
                                 y3="4.488784"
                                 z3="15.822823"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.2037"
                                 y3="-0.062731"
                                 z3="14.910261"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.643016"
                                 y3="0.82633"
                                 z3="14.819813"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.217783"
                                 y3="5.316714"
                                 z3="16.657291"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.022854"
                                 y3="7.93082"
                                 z3="16.740989"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.675814"
                                 y3="2.503542"
                                 z3="15.961975"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.720534"
                                 y3="7.705027"
                                 z3="16.590047"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="O18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/18O.6V/rO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;1;2;3;14;15;16/rA:24nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;/rC:2.9803,2.2643,11.3405;4.0758,5.3738,10.68;4.0252,8.0217,12.7324;4.2314,5.5797,9.0347;5.549,4.9954,11.3345;1.4693,1.6049,11.1356;4.0394,1.5542,10.2707;3.4214,6.9165,11.4058;5.488,8.6934,12.3139;4.1916,7.0824,14.2769;2.9032,9.2333,12.9244;2.8542,4.0529,11.0154;3.5726,1.9592,13.036;3.2336,1.2746,14.6846;2.9382,4.014,16.6773;4.2728,7.0523,16.0893;2.5056,3.7054,18.2578;1.6039,4.4888,15.8228;4.2037,-.0627,14.9103;1.643,.8263,14.8198;4.2178,5.3167,16.6573;3.0229,7.9308,16.741;3.6758,2.5035,15.962;5.7205,7.705,16.59;/R:/0/N:4,5,6,7,9,11,19,20,22,24,17,18,12,8,13,10,23,21,2,1,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</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">-7.97520459</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00276686</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">0.00080675</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">0.00276686</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00080675</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07368681</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">0.02555538</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="V"
                                 id="a1"
                                 x3="2.951005"
                                 y3="2.282046"
                                 z3="11.352166"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.082965"
                                 y3="5.372141"
                                 z3="10.668362"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.057847"
                                 y3="8.014937"
                                 z3="12.730324"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.232475"
                                 y3="5.570805"
                                 z3="9.02109"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.553998"
                                 y3="4.972814"
                                 z3="11.316634"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.4237"
                                 y3="1.649384"
                                 z3="11.195349"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.965725"
                                 y3="1.547451"
                                 z3="10.256027"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.450156"
                                 y3="6.923202"
                                 z3="11.392988"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.53579"
                                 y3="8.662832"
                                 z3="12.327021"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.194857"
                                 y3="7.069609"
                                 z3="14.272984"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.954156"
                                 y3="9.244427"
                                 z3="12.913751"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.844304"
                                 y3="4.072703"
                                 z3="11.016922"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.585108"
                                 y3="1.977921"
                                 z3="13.032011"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="3.266224"
                                 y3="1.281024"
                                 z3="14.681031"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.938016"
                                 y3="4.004172"
                                 z3="16.682741"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.235444"
                                 y3="7.052336"
                                 z3="16.08929"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.502124"
                                 y3="3.683622"
                                 z3="18.260002"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.602029"
                                 y3="4.462644"
                                 z3="15.822429"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.257581"
                                 y3="-0.042592"
                                 z3="14.892582"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.684436"
                                 y3="0.806361"
                                 z3="14.826343"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.203286"
                                 y3="5.322192"
                                 z3="16.676442"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.957771"
                                 y3="7.914038"
                                 z3="16.707973"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.700008"
                                 y3="2.506508"
                                 z3="15.966362"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.66032"
                                 y3="7.73599"
                                 z3="16.612169"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="O18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/18O.6V/rO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;1;2;3;14;15;16/rA:24nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;/rC:2.951,2.282,11.3522;4.083,5.3721,10.6684;4.0578,8.0149,12.7303;4.2325,5.5708,9.0211;5.554,4.9728,11.3166;1.4237,1.6494,11.1953;3.9657,1.5475,10.256;3.4502,6.9232,11.393;5.5358,8.6628,12.327;4.1949,7.0696,14.273;2.9542,9.2444,12.9138;2.8443,4.0727,11.0169;3.5851,1.9779,13.032;3.2662,1.281,14.681;2.938,4.0042,16.6827;4.2354,7.0523,16.0893;2.5021,3.6836,18.26;1.602,4.4626,15.8224;4.2576,-.0426,14.8926;1.6844,.8064,14.8263;4.2033,5.3222,16.6764;2.9578,7.914,16.708;3.7,2.5065,15.9664;5.6603,7.736,16.6122;/R:/0/N:4,5,6,7,9,11,19,20,22,24,17,18,12,8,13,10,23,21,2,1,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</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">-7.97508957</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00222887</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">0.00063975</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">0.00222887</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00063975</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06928232</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">0.02318055</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="V"
                                 id="a1"
                                 x3="2.922521"
                                 y3="2.299199"
                                 z3="11.366393"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.087216"
                                 y3="5.370146"
                                 z3="10.662001"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.086044"
                                 y3="8.008541"
                                 z3="12.730793"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.234779"
                                 y3="5.563167"
                                 z3="9.013508"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.554721"
                                 y3="4.951265"
                                 z3="11.306926"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.382462"
                                 y3="1.689209"
                                 z3="11.255108"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.896443"
                                 y3="1.541666"
                                 z3="10.248522"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.475244"
                                 y3="6.930442"
                                 z3="11.383373"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.576101"
                                 y3="8.637554"
                                 z3="12.341493"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.199624"
                                 y3="7.053492"
                                 z3="14.268796"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.997855"
                                 y3="9.25219"
                                 z3="12.911585"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.832727"
                                 y3="4.089412"
                                 z3="11.017854"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.597882"
                                 y3="1.995922"
                                 z3="13.029943"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="3.297046"
                                 y3="1.286347"
                                 z3="14.677512"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.937505"
                                 y3="3.997033"
                                 z3="16.680687"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.205409"
                                 y3="7.050925"
                                 z3="16.086941"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.487427"
                                 y3="3.669719"
                                 z3="18.252638"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.607261"
                                 y3="4.443847"
                                 z3="15.805688"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.310864"
                                 y3="-0.022354"
                                 z3="14.875163"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.72456"
                                 y3="0.784314"
                                 z3="14.831597"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.192002"
                                 y3="5.326564"
                                 z3="16.691784"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.90307"
                                 y3="7.896563"
                                 z3="16.675636"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.721676"
                                 y3="2.508282"
                                 z3="15.9703"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.608886"
                                 y3="7.763121"
                                 z3="16.628754"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="O18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/18O.6V/rO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;1;2;3;14;15;16/rA:24nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;/rC:2.9225,2.2992,11.3664;4.0872,5.3701,10.662;4.086,8.0085,12.7308;4.2348,5.5632,9.0135;5.5547,4.9513,11.3069;1.3825,1.6892,11.2551;3.8964,1.5417,10.2485;3.4752,6.9304,11.3834;5.5761,8.6376,12.3415;4.1996,7.0535,14.2688;2.9979,9.2522,12.9116;2.8327,4.0894,11.0179;3.5979,1.9959,13.0299;3.297,1.2863,14.6775;2.9375,3.997,16.6807;4.2054,7.0509,16.0869;2.4874,3.6697,18.2526;1.6073,4.4438,15.8057;4.3109,-.0224,14.8752;1.7246,.7843,14.8316;4.192,5.3266,16.6918;2.9031,7.8966,16.6756;3.7217,2.5083,15.9703;5.6089,7.7631,16.6288;/R:/0/N:4,5,6,7,9,11,19,20,22,24,17,18,12,8,13,10,23,21,2,1,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</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">-7.97482847</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00174443</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">0.00057412</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">0.00174443</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00057412</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02239593</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">0.00767654</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="V"
                                 id="a1"
                                 x3="2.915012"
                                 y3="2.305565"
                                 z3="11.375105"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.086868"
                                 y3="5.370749"
                                 z3="10.660087"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.094605"
                                 y3="8.006467"
                                 z3="12.731807"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.230779"
                                 y3="5.562459"
                                 z3="9.010839"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.554909"
                                 y3="4.946688"
                                 z3="11.300745"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.371325"
                                 y3="1.70214"
                                 z3="11.277504"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.875775"
                                 y3="1.541011"
                                 z3="10.250209"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.483413"
                                 y3="6.935478"
                                 z3="11.379345"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.587073"
                                 y3="8.633616"
                                 z3="12.348013"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.20358"
                                 y3="7.04218"
                                 z3="14.26432"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.009314"
                                 y3="9.2521"
                                 z3="12.918232"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.829815"
                                 y3="4.094598"
                                 z3="11.019104"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.605169"
                                 y3="2.004399"
                                 z3="13.032609"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="3.307359"
                                 y3="1.287615"
                                 z3="14.677602"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.934536"
                                 y3="3.994744"
                                 z3="16.678395"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.199383"
                                 y3="7.047561"
                                 z3="16.082659"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.474128"
                                 y3="3.668337"
                                 z3="18.247621"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.609901"
                                 y3="4.439078"
                                 z3="15.793632"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.32839"
                                 y3="-0.016165"
                                 z3="14.871882"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.737748"
                                 y3="0.77587"
                                 z3="14.83191"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.187752"
                                 y3="5.326322"
                                 z3="16.696465"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.8897"
                                 y3="7.889629"
                                 z3="16.660805"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.72645"
                                 y3="2.50753"
                                 z3="15.973924"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.596343"
                                 y3="7.768594"
                                 z3="16.63018"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="O18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/18O.6V/rO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;1;2;3;14;15;16/rA:24nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;/rC:2.915,2.3056,11.3751;4.0869,5.3707,10.6601;4.0946,8.0065,12.7318;4.2308,5.5625,9.0108;5.5549,4.9467,11.3007;1.3713,1.7021,11.2775;3.8758,1.541,10.2502;3.4834,6.9355,11.3793;5.5871,8.6336,12.348;4.2036,7.0422,14.2643;3.0093,9.2521,12.9182;2.8298,4.0946,11.0191;3.6052,2.0044,13.0326;3.3074,1.2876,14.6776;2.9345,3.9947,16.6784;4.1994,7.0476,16.0827;2.4741,3.6683,18.2476;1.6099,4.4391,15.7936;4.3284,-.0162,14.8719;1.7377,.7759,14.8319;4.1878,5.3263,16.6965;2.8897,7.8896,16.6608;3.7264,2.5075,15.9739;5.5963,7.7686,16.6302;/R:/0/N:4,5,6,7,9,11,19,20,22,24,17,18,12,8,13,10,23,21,2,1,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</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">-7.97474896</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00131415</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">0.00039578</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">0.00131415</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00039578</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06610639</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">0.02049179</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="V"
                                 id="a1"
                                 x3="2.944282"
                                 y3="2.294488"
                                 z3="11.375723"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.073366"
                                 y3="5.378534"
                                 z3="10.654347"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.078218"
                                 y3="8.005548"
                                 z3="12.736487"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.19174"
                                 y3="5.58004"
                                 z3="9.003896"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.556828"
                                 y3="4.974122"
                                 z3="11.271651"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.412553"
                                 y3="1.66523"
                                 z3="11.243378"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.941881"
                                 y3="1.547498"
                                 z3="10.271143"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.465319"
                                 y3="6.93833"
                                 z3="11.383424"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.561473"
                                 y3="8.650768"
                                 z3="12.345462"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.20818"
                                 y3="7.030186"
                                 z3="14.261128"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.982347"
                                 y3="9.239298"
                                 z3="12.943692"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.841587"
                                 y3="4.082156"
                                 z3="11.020686"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.607855"
                                 y3="2.005428"
                                 z3="13.045156"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="3.287312"
                                 y3="1.286176"
                                 z3="14.684834"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.92045"
                                 y3="4.000702"
                                 z3="16.680527"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.229162"
                                 y3="7.039685"
                                 z3="16.078561"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.453595"
                                 y3="3.684245"
                                 z3="18.249918"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.602198"
                                 y3="4.456034"
                                 z3="15.790925"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.295143"
                                 y3="-0.026348"
                                 z3="14.891637"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.711053"
                                 y3="0.788476"
                                 z3="14.825235"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.187512"
                                 y3="5.319476"
                                 z3="16.692785"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.940151"
                                 y3="7.904529"
                                 z3="16.671014"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.701711"
                                 y3="2.506247"
                                 z3="15.980143"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.64541"
                                 y3="7.735717"
                                 z3="16.611242"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="O18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/18O.6V/rO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;1;2;3;14;15;16/rA:24nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;/rC:2.9443,2.2945,11.3757;4.0734,5.3785,10.6543;4.0782,8.0055,12.7365;4.1917,5.58,9.0039;5.5568,4.9741,11.2717;1.4126,1.6652,11.2434;3.9419,1.5475,10.2711;3.4653,6.9383,11.3834;5.5615,8.6508,12.3455;4.2082,7.0302,14.2611;2.9823,9.2393,12.9437;2.8416,4.0822,11.0207;3.6079,2.0054,13.0452;3.2873,1.2862,14.6848;2.9205,4.0007,16.6805;4.2292,7.0397,16.0786;2.4536,3.6842,18.2499;1.6022,4.456,15.7909;4.2951,-.0263,14.8916;1.7111,.7885,14.8252;4.1875,5.3195,16.6928;2.9402,7.9045,16.671;3.7017,2.5062,15.9801;5.6454,7.7357,16.6112;/R:/0/N:4,5,6,7,9,11,19,20,22,24,17,18,12,8,13,10,23,21,2,1,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</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">-7.97489853</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00146434</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">0.00044733</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">0.00146434</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00044733</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01810670</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">0.00622615</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="V"
                                 id="a1"
                                 x3="2.938804"
                                 y3="2.299771"
                                 z3="11.381084"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.073913"
                                 y3="5.379681"
                                 z3="10.650083"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.083878"
                                 y3="8.001066"
                                 z3="12.738637"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.19002"
                                 y3="5.578799"
                                 z3="8.999273"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.556793"
                                 y3="4.971344"
                                 z3="11.266574"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.40414"
                                 y3="1.675693"
                                 z3="11.261485"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.925186"
                                 y3="1.545248"
                                 z3="10.27168"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.471421"
                                 y3="6.941608"
                                 z3="11.37944"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.569989"
                                 y3="8.642916"
                                 z3="12.352708"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.208939"
                                 y3="7.018143"
                                 z3="14.258997"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.991975"
                                 y3="9.237731"
                                 z3="12.948189"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.840264"
                                 y3="4.086753"
                                 z3="11.020136"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.613788"
                                 y3="2.013781"
                                 z3="13.046439"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="3.295484"
                                 y3="1.288311"
                                 z3="14.684279"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.917637"
                                 y3="3.999438"
                                 z3="16.680631"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.222134"
                                 y3="7.038186"
                                 z3="16.076707"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.444748"
                                 y3="3.681624"
                                 z3="18.247933"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.602301"
                                 y3="4.452726"
                                 z3="15.786181"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.311232"
                                 y3="-0.018851"
                                 z3="14.88616"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.722135"
                                 y3="0.781976"
                                 z3="14.823162"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.181843"
                                 y3="5.321065"
                                 z3="16.699383"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.931439"
                                 y3="7.905787"
                                 z3="16.66111"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.704544"
                                 y3="2.506223"
                                 z3="15.983619"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.63672"
                                 y3="7.737546"
                                 z3="16.609102"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="O18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/18O.6V/rO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;1;2;3;14;15;16/rA:24nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;/rC:2.9388,2.2998,11.3811;4.0739,5.3797,10.6501;4.0839,8.0011,12.7386;4.19,5.5788,8.9993;5.5568,4.9713,11.2666;1.4041,1.6757,11.2615;3.9252,1.5452,10.2717;3.4714,6.9416,11.3794;5.57,8.6429,12.3527;4.2089,7.0181,14.259;2.992,9.2377,12.9482;2.8403,4.0868,11.0201;3.6138,2.0138,13.0464;3.2955,1.2883,14.6843;2.9176,3.9994,16.6806;4.2221,7.0382,16.0767;2.4447,3.6816,18.2479;1.6023,4.4527,15.7862;4.3112,-.0189,14.8862;1.7221,.782,14.8232;4.1818,5.3211,16.6994;2.9314,7.9058,16.6611;3.7045,2.5062,15.9836;5.6367,7.7375,16.6091;/R:/0/N:4,5,6,7,9,11,19,20,22,24,17,18,12,8,13,10,23,21,2,1,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</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">-7.97485859</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00095146</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">0.00032594</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">0.00095146</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00032594</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03497824</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">0.01311422</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="V"
                                 id="a1"
                                 x3="2.936023"
                                 y3="2.311558"
                                 z3="11.395028"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.072055"
                                 y3="5.38632"
                                 z3="10.634584"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.093997"
                                 y3="7.988561"
                                 z3="12.744422"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.172928"
                                 y3="5.582329"
                                 z3="8.982493"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.55877"
                                 y3="4.974197"
                                 z3="11.239931"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.397563"
                                 y3="1.694096"
                                 z3="11.296144"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.905534"
                                 y3="1.54328"
                                 z3="10.280355"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.481385"
                                 y3="6.950535"
                                 z3="11.369148"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.583406"
                                 y3="8.629329"
                                 z3="12.369281"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.214691"
                                 y3="6.983165"
                                 z3="14.250964"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.006856"
                                 y3="9.226698"
                                 z3="12.967828"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.841369"
                                 y3="4.096387"
                                 z3="11.019009"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.628595"
                                 y3="2.036512"
                                 z3="13.054874"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="3.309028"
                                 y3="1.294336"
                                 z3="14.686269"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.907884"
                                 y3="3.996883"
                                 z3="16.685643"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.213798"
                                 y3="7.029305"
                                 z3="16.068903"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.420721"
                                 y3="3.678773"
                                 z3="18.248406"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.600682"
                                 y3="4.447871"
                                 z3="15.77871"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.334717"
                                 y3="-0.006177"
                                 z3="14.879663"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.73983"
                                 y3="0.774218"
                                 z3="14.815927"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.168648"
                                 y3="5.321662"
                                 z3="16.716403"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.920883"
                                 y3="7.90702"
                                 z3="16.632082"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.70448"
                                 y3="2.504638"
                                 z3="15.99707"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.625482"
                                 y3="7.73507"
                                 z3="16.599857"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="O18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/18O.6V/rO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;1;2;3;14;15;16/rA:24nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;/rC:2.936,2.3116,11.395;4.0721,5.3863,10.6346;4.094,7.9886,12.7444;4.1729,5.5823,8.9825;5.5588,4.9742,11.2399;1.3976,1.6941,11.2961;3.9055,1.5433,10.2804;3.4814,6.9505,11.3691;5.5834,8.6293,12.3693;4.2147,6.9832,14.251;3.0069,9.2267,12.9678;2.8414,4.0964,11.019;3.6286,2.0365,13.0549;3.309,1.2943,14.6863;2.9079,3.9969,16.6856;4.2138,7.0293,16.0689;2.4207,3.6788,18.2484;1.6007,4.4479,15.7787;4.3347,-.0062,14.8797;1.7398,.7742,14.8159;4.1686,5.3217,16.7164;2.9209,7.907,16.6321;3.7045,2.5046,15.9971;5.6255,7.7351,16.5999;/R:/0/N:4,5,6,7,9,11,19,20,22,24,17,18,12,8,13,10,23,21,2,1,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</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">-7.97461547</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00132648</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">0.00034658</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">0.00132648</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00034658</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03367041</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">0.01172333</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="V"
                                 id="a1"
                                 x3="2.950181"
                                 y3="2.303491"
                                 z3="11.385374"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.072553"
                                 y3="5.387009"
                                 z3="10.635615"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.079252"
                                 y3="7.99016"
                                 z3="12.743344"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.176648"
                                 y3="5.585459"
                                 z3="8.984117"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.560508"
                                 y3="4.984979"
                                 z3="11.243964"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.417285"
                                 y3="1.675894"
                                 z3="11.265855"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.939205"
                                 y3="1.546015"
                                 z3="10.280744"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.468645"
                                 y3="6.945114"
                                 z3="11.37213"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.562972"
                                 y3="8.639847"
                                 z3="12.362095"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.210211"
                                 y3="6.991178"
                                 z3="14.25358"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.984673"
                                 y3="9.22176"
                                 z3="12.965634"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.847881"
                                 y3="4.088958"
                                 z3="11.016419"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.621798"
                                 y3="2.027229"
                                 z3="13.054138"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="3.292574"
                                 y3="1.293195"
                                 z3="14.687043"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.9113"
                                 y3="4.00005"
                                 z3="16.690467"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.22595"
                                 y3="7.030489"
                                 z3="16.071358"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.435678"
                                 y3="3.683701"
                                 z3="18.257105"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.598266"
                                 y3="4.456861"
                                 z3="15.794725"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.303598"
                                 y3="-0.017745"
                                 z3="14.887931"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.717834"
                                 y3="0.789792"
                                 z3="14.812926"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.176273"
                                 y3="5.31994"
                                 z3="16.711226"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.944075"
                                 y3="7.914685"
                                 z3="16.649356"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.695044"
                                 y3="2.5036"
                                 z3="15.995701"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.646921"
                                 y3="7.724905"
                                 z3="16.592146"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="O18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/18O.6V/rO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;1;2;3;14;15;16/rA:24nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;/rC:2.9502,2.3035,11.3854;4.0726,5.387,10.6356;4.0793,7.9902,12.7433;4.1766,5.5855,8.9841;5.5605,4.985,11.244;1.4173,1.6759,11.2659;3.9392,1.546,10.2807;3.4686,6.9451,11.3721;5.563,8.6398,12.3621;4.2102,6.9912,14.2536;2.9847,9.2218,12.9656;2.8479,4.089,11.0164;3.6218,2.0272,13.0541;3.2926,1.2932,14.687;2.9113,4,16.6905;4.226,7.0305,16.0714;2.4357,3.6837,18.2571;1.5983,4.4569,15.7947;4.3036,-.0177,14.8879;1.7178,.7898,14.8129;4.1763,5.3199,16.7112;2.9441,7.9147,16.6494;3.695,2.5036,15.9957;5.6469,7.7249,16.5921;/R:/0/N:4,5,6,7,9,11,19,20,22,24,17,18,12,8,13,10,23,21,2,1,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</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">-7.97482348</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00054813</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">0.00017046</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">0.00054813</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00017046</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03479419</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">0.01074922</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="V"
                                 id="a1"
                                 x3="2.964976"
                                 y3="2.300726"
                                 z3="11.380767"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.070582"
                                 y3="5.390704"
                                 z3="10.628287"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.069165"
                                 y3="7.983928"
                                 z3="12.745043"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.168493"
                                 y3="5.592711"
                                 z3="8.97679"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.563238"
                                 y3="4.99779"
                                 z3="11.230494"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.43861"
                                 y3="1.660544"
                                 z3="11.245502"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.973999"
                                 y3="1.550235"
                                 z3="10.289648"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.459449"
                                 y3="6.94351"
                                 z3="11.369656"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.548099"
                                 y3="8.643741"
                                 z3="12.36328"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.209021"
                                 y3="6.978953"
                                 z3="14.251106"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.968821"
                                 y3="9.208641"
                                 z3="12.975885"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.854095"
                                 y3="4.0850"
                                 z3="11.010832"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.619324"
                                 y3="2.032537"
                                 z3="13.058203"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="3.278972"
                                 y3="1.297831"
                                 z3="14.688435"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.907238"
                                 y3="4.002998"
                                 z3="16.701364"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.236914"
                                 y3="7.025584"
                                 z3="16.068594"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.440696"
                                 y3="3.68721"
                                 z3="18.270833"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.590084"
                                 y3="4.465589"
                                 z3="15.814468"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.284152"
                                 y3="-0.017014"
                                 z3="14.892508"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.701606"
                                 y3="0.80115"
                                 z3="14.805954"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.176789"
                                 y3="5.317665"
                                 z3="16.714828"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.966635"
                                 y3="7.922976"
                                 z3="16.651727"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.681309"
                                 y3="2.50402"
                                 z3="16.000891"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.667057"
                                 y3="7.709537"
                                 z3="16.577899"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="O18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/18O.6V/rO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;1;2;3;14;15;16/rA:24nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;/rC:2.965,2.3007,11.3808;4.0706,5.3907,10.6283;4.0692,7.9839,12.745;4.1685,5.5927,8.9768;5.5632,4.9978,11.2305;1.4386,1.6605,11.2455;3.974,1.5502,10.2896;3.4594,6.9435,11.3697;5.5481,8.6437,12.3633;4.209,6.979,14.2511;2.9688,9.2086,12.9759;2.8541,4.085,11.0108;3.6193,2.0325,13.0582;3.279,1.2978,14.6884;2.9072,4.003,16.7014;4.2369,7.0256,16.0686;2.4407,3.6872,18.2708;1.5901,4.4656,15.8145;4.2842,-.017,14.8925;1.7016,.8012,14.806;4.1768,5.3177,16.7148;2.9666,7.923,16.6517;3.6813,2.504,16.0009;5.6671,7.7095,16.5779;/R:/0/N:4,5,6,7,9,11,19,20,22,24,17,18,12,8,13,10,23,21,2,1,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</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">-7.97486489</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00064685</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">0.00016438</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">0.00064685</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00016438</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02211857</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">0.00735700</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="V"
                                 id="a1"
                                 x3="2.973563"
                                 y3="2.301601"
                                 z3="11.378079"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.071324"
                                 y3="5.393619"
                                 z3="10.621378"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.064282"
                                 y3="7.977633"
                                 z3="12.745738"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.167097"
                                 y3="5.597107"
                                 z3="8.969922"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.565884"
                                 y3="5.005578"
                                 z3="11.221803"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.450853"
                                 y3="1.65464"
                                 z3="11.234488"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.992809"
                                 y3="1.552295"
                                 z3="10.295674"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.456017"
                                 y3="6.943659"
                                 z3="11.364351"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.540766"
                                 y3="8.644119"
                                 z3="12.366557"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.208066"
                                 y3="6.964849"
                                 z3="14.246506"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.960625"
                                 y3="9.197798"
                                 z3="12.983905"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.857952"
                                 y3="4.08451"
                                 z3="11.003956"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.617694"
                                 y3="2.041197"
                                 z3="13.061112"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="3.270883"
                                 y3="1.303625"
                                 z3="14.688644"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.906737"
                                 y3="4.003275"
                                 z3="16.713562"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.240219"
                                 y3="7.021038"
                                 z3="16.063944"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.450885"
                                 y3="3.685917"
                                 z3="18.285859"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.583591"
                                 y3="4.467984"
                                 z3="15.836587"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.270248"
                                 y3="-0.015621"
                                 z3="14.892096"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.691334"
                                 y3="0.8124"
                                 z3="14.8003"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.176891"
                                 y3="5.316886"
                                 z3="16.720433"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.974103"
                                 y3="7.925196"
                                 z3="16.645271"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.673999"
                                 y3="2.504015"
                                 z3="16.006378"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.673503"
                                 y3="7.703245"
                                 z3="16.566454"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="O18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/18O.6V/rO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;1;2;3;14;15;16/rA:24nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;/rC:2.9736,2.3016,11.3781;4.0713,5.3936,10.6214;4.0643,7.9776,12.7457;4.1671,5.5971,8.9699;5.5659,5.0056,11.2218;1.4509,1.6546,11.2345;3.9928,1.5523,10.2957;3.456,6.9437,11.3644;5.5408,8.6441,12.3666;4.2081,6.9648,14.2465;2.9606,9.1978,12.9839;2.858,4.0845,11.004;3.6177,2.0412,13.0611;3.2709,1.3036,14.6886;2.9067,4.0033,16.7136;4.2402,7.021,16.0639;2.4509,3.6859,18.2859;1.5836,4.468,15.8366;4.2702,-.0156,14.8921;1.6913,.8124,14.8003;4.1769,5.3169,16.7204;2.9741,7.9252,16.6453;3.674,2.504,16.0064;5.6735,7.7032,16.5665;/R:/0/N:4,5,6,7,9,11,19,20,22,24,17,18,12,8,13,10,23,21,2,1,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</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>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.97496237</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00046735</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">0.00014770</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">0.00046735</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00014770</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00766656</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">0.00291808</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="24">V V V O O O O O O O O O O V V V O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="24">50.94396300 50.94396300 50.94396300 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 50.94396300 50.94396300 50.94396300 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">14118.8663 15979.5929 27245.4964</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">45.027</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">37.062</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">99.672</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">181.760</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">52.064</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">53.842</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">84.153</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">90.114</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">3325.13</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">633.63</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">4111.68</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">1.623527</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="66">-19.787 -17.029 -10.575 5.183 17.016 20.073 26.236 30.925 44.166 56.279 57.156 59.934 109.288 118.420 131.205 134.760 144.135 149.958 188.766 190.495 197.427 201.153 204.505 208.111 243.061 251.079 267.978 273.132 277.870 296.318 303.442 309.588 312.244 322.310 328.499 331.989 334.461 338.594 346.879 348.225 348.837 349.811 460.729 464.971 498.386 518.017 520.693 538.877 629.006 706.434 715.425 773.172 784.654 796.561 889.906 895.320 896.277 898.806 899.684 901.581 908.532 910.645 917.370 923.286 928.258 933.166</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="24">V V V O O O O O O O O O O V V V O O O O O O O O</array>
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                  </module>
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               <property dictRef="cc:intensities">
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                            size="66"
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                            dictRef="cc:absortion"
                            size="66"
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                  </module>
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               <property>
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                               dictRef="a:oldfreq"
                               size="3"
                               units="nonsi:cm-1">-19.787 -17.029 -10.575</array>
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                               dictRef="a:newfreq"
                               size="3"
                               units="nonsi:cm-1">39.187 -36.211 31.941</array>
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                               dictRef="a:dipolederivX"
                               size="3"
                               units="nonsi:hartree">-0.012 -0.013 0.028</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="3"
                               units="nonsi:hartree">0.018 -0.016 -0.003</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="3"
                               units="nonsi:hartree">0.020 0.016 -0.011</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="3"
                               units="nonsi2:km.mol-1">0.835 0.658 0.886</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="3"
                               units="nonsi:hartree">0.00137504 -0.00119242 0.00096502</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="3"
                               units="nonsi:hartree">23.661006 24.029583 24.995011</array>
                     </list>
                  </module>
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               <property dictRef="cc:thermochemistry">
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                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                     <module cmlx:templateRef="energies">
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                                   units="nonsi2:cal.mol-1.K-1">45.027</scalar>
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                                   units="nonsi2:cal.mol-1.K-1">37.062</scalar>
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                                   units="nonsi2:cal.mol-1.K-1">110.677</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">192.765</scalar>
                        </list>
                        <list cmlx:templateRef="internalEnergy">
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                           <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:kcal.mol-1">53.252</scalar>
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                        </list>
                        <list cmlx:templateRef="heat">
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                                   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">88.117</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">94.079</scalar>
                        </list>
                     </module>
                  </module>
               </property>
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                        z3="11.221803"/>
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                        id="a6"
                        x3="1.450853"
                        y3="1.65464"
                        z3="11.234488"/>
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                        y3="1.552295"
                        z3="10.295674"/>
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                        id="a8"
                        x3="3.456017"
                        y3="6.943659"
                        z3="11.364351"/>
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                        x3="5.540766"
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                        z3="12.366557"/>
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                        id="a10"
                        x3="4.208066"
                        y3="6.964849"
                        z3="14.246506"/>
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                        id="a11"
                        x3="2.960625"
                        y3="9.197798"
                        z3="12.983905"/>
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                        id="a12"
                        x3="2.857952"
                        y3="4.08451"
                        z3="11.003956"/>
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                        id="a13"
                        x3="3.617694"
                        y3="2.041197"
                        z3="13.061112"/>
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                        id="a14"
                        x3="3.270883"
                        y3="1.303625"
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                        x3="2.906737"
                        y3="4.003275"
                        z3="16.713562"/>
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                        x3="4.240219"
                        y3="7.021038"
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                        id="a17"
                        x3="2.450885"
                        y3="3.685917"
                        z3="18.285859"/>
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                        x3="1.583591"
                        y3="4.467984"
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                        x3="4.270248"
                        y3="-0.015621"
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                        x3="1.691334"
                        y3="0.8124"
                        z3="14.8003"/>
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                        id="a21"
                        x3="4.176891"
                        y3="5.316886"
                        z3="16.720433"/>
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                        id="a22"
                        x3="2.974103"
                        y3="7.925196"
                        z3="16.645271"/>
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                        id="a23"
                        x3="3.673999"
                        y3="2.504015"
                        z3="16.006378"/>
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                        id="a24"
                        x3="5.673503"
                        y3="7.703245"
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               <bondArray>
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                  <bond atomRefs2="a1 a7" order="S"/>
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                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
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                  <bond atomRefs2="a16 a22" order="S"/>
               </bondArray>
               <formula concise="O18V6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">593.6382000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/18O.6V/rO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;1;2;3;14;15;16/rA:24nVVVO1O1O1O1OO1OO1OOVVVO1O1O1O1OO1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;/rC:2.9736,2.3016,11.3781;4.0713,5.3936,10.6214;4.0643,7.9776,12.7457;4.1671,5.5971,8.9699;5.5659,5.0056,11.2218;1.4509,1.6546,11.2345;3.9928,1.5523,10.2957;3.456,6.9437,11.3644;5.5408,8.6441,12.3666;4.2081,6.9648,14.2465;2.9606,9.1978,12.9839;2.858,4.0845,11.004;3.6177,2.0412,13.0611;3.2709,1.3036,14.6886;2.9067,4.0033,16.7136;4.2402,7.021,16.0639;2.4509,3.6859,18.2859;1.5836,4.468,15.8366;4.2702,-.0156,14.8921;1.6913,.8124,14.8003;4.1769,5.3169,16.7204;2.9741,7.9252,16.6453;3.674,2.504,16.0064;5.6735,7.7032,16.5665;/R:/0/N:4,5,6,7,9,11,19,20,22,24,17,18,12,8,13,10,23,21,2,1,3,14,16,15/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</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">87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106</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">-5.901 -5.859 -5.807 -5.685 -5.500 -5.463 -5.450 -5.436 -5.380 -5.365 -2.383 -2.224 -2.021 -1.748 -1.744 -1.666 -1.591 -1.527 -1.428 -1.365</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">0.00000000038118</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00017083158654</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00008925911121</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">V V V O O O O O O O O O O V V V O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">1.7356 1.7362 1.7301 -0.8717 -0.8351 -0.8539 -0.8643 -1.0265 -0.8611 -1.0035 -0.8579 -1.0234 -1.0112 1.7323 1.7356 1.7296 -0.8739 -0.8261 -0.8732 -0.8445 -1.0276 -0.8518 -1.0278 -0.8660</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="24">1.9867 1.9854 1.9872 1.9622 1.9637 1.9633 1.9613 1.9501 1.9614 1.9498 1.9630 1.9499 1.9488 1.9874 1.9861 1.9874 1.9620 1.9648 1.9616 1.9626 1.9500 1.9620 1.9493 1.9623</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="24">6.2086 6.2096 6.2123 4.8869 4.8477 4.8675 4.8802 5.0537 4.8769 5.0322 4.8719 5.0510 5.0412 6.2118 6.2098 6.2126 4.8893 4.8375 4.8890 4.8586 5.0552 4.8667 5.0563 4.8808</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="24">3.0691 3.0688 3.0703 0.0227 0.0236 0.0232 0.0228 0.0228 0.0228 0.0215 0.0230 0.0225 0.0211 3.0685 3.0684 3.0704 0.0226 0.0238 0.0227 0.0233 0.0225 0.0231 0.0221 0.0228</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="24">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="24">V V V O O O O O O O O O O V V V O O O O O O O O</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="24">2.003908 1.998922 2.002885 -0.986012 -0.963216 -0.971117 -0.984973 -1.048968 -0.981897 -1.044852 -0.975211 -1.047815 -1.047955 2.003504 1.999517 2.003179 -0.988039 -0.956665 -0.987453 -0.968259 -1.050346 -0.974967 -1.052214 -0.981958</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="24">1.613653 1.614807 1.607299 -0.893000 -0.848510 -0.870458 -0.889296 -0.885694 -0.881503 -0.802385 -0.878002 -0.873476 -0.826755 1.609828 1.616111 1.605430 -0.896051 -0.835988 -0.905011 -0.855599 -0.885474 -0.867564 -0.879735 -0.892626</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="24">1.702836 1.657716 1.703491 -0.888513 -0.858919 -0.885324 -0.907309 -0.931973 -0.900866 -0.874546 -0.892631 -0.916149 -0.891186 1.696510 1.659872 1.704646 -0.894327 -0.848966 -0.912122 -0.874447 -0.933195 -0.888165 -0.922570 -0.903862</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-102.77666453 -134.73560955 -394.38796318</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">429.25352970</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2104.05861446 -586.28359855 -1544.74230895 1585.50841526 -2070.34950155 -3689.56702972</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-125.9391</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">198.6327</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-47.3460</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-192.6073</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-49.7501</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-217.0098</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep07-2020 20:52:07  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep07-2020 20:52:08  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep07-2020 20:52:08  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep07-2020 20:52:09  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">Sep07-2020 20:52:10  Nodes: 1  Procs: 28</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">-7.77511227</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.86184924</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.94233527</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.96822003</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97484888</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97581314</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97599213</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97571883</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97555278</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97547402</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97520459</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97508957</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97482847</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97474896</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97489853</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97485859</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97461547</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97482348</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97486489</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97496237</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
