<?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">Sep09-2020 17:23:18</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Hydrogen (TZP)</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:runtype">
                  <scalar dataType="xsd:string">GEOMETRY OPTIMIZATION</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.0">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.1">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.2">TZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="V"
                        id="a1"
                        x3="2.5424"
                        y3="0.0224"
                        z3="-0.1517"/>
                  <atom elementType="V"
                        id="a2"
                        x3="-2.3061"
                        y3="0.1058"
                        z3="-0.0314"/>
                  <atom elementType="V"
                        id="a3"
                        x3="-0.1365"
                        y3="-2.2168"
                        z3="-0.7055"/>
                  <atom elementType="V"
                        id="a4"
                        x3="-0.1259"
                        y3="2.1731"
                        z3="-1.1486"/>
                  <atom elementType="V" id="a5" x3="0.0703" y3="0.0135" z3="2.1726"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.5405"
                        y3="0.0507"
                        z3="-0.9763"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.2546"
                        y3="0.0098"
                        z3="-0.3399"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.9615"
                        y3="-0.0526"
                        z3="-0.4915"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.8283"
                        y3="-1.5458"
                        z3="-0.8047"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-2.0056"
                        y3="1.9306"
                        z3="-0.4493"/>
                  <atom elementType="O"
                        id="a11"
                        x3="2.0963"
                        y3="0.0284"
                        z3="1.6384"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-1.9186"
                        y3="-0.0332"
                        z3="1.8058"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-0.1791"
                        y3="-2.2021"
                        z3="-2.6126"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-0.3280"
                        y3="2.4528"
                        z3="-2.8393"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.0657"
                        y3="-3.8982"
                        z3="-0.4480"/>
                  <atom elementType="O"
                        id="a16"
                        x3="0.1316"
                        y3="3.7440"
                        z3="-0.4506"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.1384"
                        y3="-1.6128"
                        z3="1.2795"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.0903"
                        y3="1.6298"
                        z3="1.5207"/>
                  <atom elementType="O"
                        id="a19"
                        x3="0.1837"
                        y3="-0.1607"
                        z3="4.0273"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-1.9446"
                        y3="-1.8936"
                        z3="-0.3342"/>
                  <atom elementType="O"
                        id="a21"
                        x3="1.7869"
                        y3="1.4910"
                        z3="-1.0067"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.3047"
                        y3="-1.2974"
                        z3="-2.9808"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="HO16V5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">510.69789999999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5424,.0224,-.1517;-2.3061,.1058,-.0314;-.1365,-2.2168,-.7055;-.1259,2.1731,-1.1486;.0703,.0135,2.1726;-.5405,.0507,-.9763;4.2546,.0098,-.3399;-3.9615,-.0526,-.4915;1.8283,-1.5458,-.8047;-2.0056,1.9306,-.4493;2.0963,.0284,1.6384;-1.9186,-.0332,1.8058;-.1791,-2.2021,-2.6126;-.328,2.4528,-2.8393;.0657,-3.8982,-.448;.1316,3.744,-.4506;.1384,-1.6128,1.2795;.0903,1.6298,1.5207;.1837,-.1607,4.0273;-1.9446,-1.8936,-.3342;1.7869,1.491,-1.0067;-.3047,-1.2974,-2.9808;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2479" startLine="2477">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2483" startLine="2481">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2492" startLine="2485">
                     <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">Sep09-2020 17:23:16</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">Sep09-2020 17:23:17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.H</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Sep09-2020 17:23:16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">1</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.98014881</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13391612</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">0.03635220</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">0.13391612</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03635220</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13270505</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">0.03846761</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="2.464624"
                                 y3="0.013114"
                                 z3="-0.144861"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.291161"
                                 y3="0.104004"
                                 z3="-0.040689"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.128922"
                                 y3="-2.188098"
                                 z3="-0.67651"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.121032"
                                 y3="2.142645"
                                 z3="-1.131024"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.083697"
                                 y3="0.006394"
                                 z3="2.128627"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.560695"
                                 y3="0.053414"
                                 z3="-0.980127"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.132885"
                                 y3="0.018784"
                                 z3="-0.359884"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.916451"
                                 y3="-0.049341"
                                 z3="-0.478669"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.815775"
                                 y3="-1.524094"
                                 z3="-0.796622"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.996253"
                                 y3="1.904524"
                                 z3="-0.467973"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.107882"
                                 y3="0.017897"
                                 z3="1.604192"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.90779"
                                 y3="-0.025306"
                                 z3="1.756153"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.1636"
                                 y3="-2.170507"
                                 z3="-2.571989"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.292201"
                                 y3="2.398238"
                                 z3="-2.785484"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.070915"
                                 y3="-3.830212"
                                 z3="-0.463784"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.131982"
                                 y3="3.684246"
                                 z3="-0.475141"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.142981"
                                 y3="-1.610604"
                                 z3="1.28115"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.113066"
                                 y3="1.608069"
                                 z3="1.571502"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.183721"
                                 y3="-0.148844"
                                 z3="3.894598"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.915505"
                                 y3="-1.882936"
                                 z3="-0.34971"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.76659"
                                 y3="1.461386"
                                 z3="-0.984358"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.28328"
                                 y3="-1.243989"
                                 z3="-2.856391"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4646,.0131,-.1449;-2.2912,.104,-.0407;-.1289,-2.1881,-.6765;-.121,2.1426,-1.131;.0837,.0064,2.1286;-.5607,.0534,-.9801;4.1329,.0188,-.3599;-3.9165,-.0493,-.4787;1.8158,-1.5241,-.7966;-1.9963,1.9045,-.468;2.1079,.0179,1.6042;-1.9078,-.0253,1.7562;-.1636,-2.1705,-2.572;-.2922,2.3982,-2.7855;.0709,-3.8302,-.4638;.132,3.6842,-.4751;.143,-1.6106,1.2812;.1131,1.6081,1.5715;.1837,-.1488,3.8946;-1.9155,-1.8829,-.3497;1.7666,1.4614,-.9844;-.2833,-1.244,-2.8564;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-7.02925306</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09194366</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">0.02437312</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">0.09194366</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02437312</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.21123850</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">0.04976266</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="2.39278"
                                 y3="-0.001486"
                                 z3="-0.14236"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.258669"
                                 y3="0.100024"
                                 z3="-0.053036"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.127205"
                                 y3="-2.151278"
                                 z3="-0.628281"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.119129"
                                 y3="2.089541"
                                 z3="-1.113897"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.096015"
                                 y3="-0.000331"
                                 z3="2.074592"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.577774"
                                 y3="0.050516"
                                 z3="-0.988275"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.037211"
                                 y3="0.022562"
                                 z3="-0.395579"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.869688"
                                 y3="-0.051163"
                                 z3="-0.46884"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.793715"
                                 y3="-1.501791"
                                 z3="-0.784368"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.981144"
                                 y3="1.873729"
                                 z3="-0.483944"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.124642"
                                 y3="0.009701"
                                 z3="1.557704"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.905188"
                                 y3="-0.01629"
                                 z3="1.683863"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.144405"
                                 y3="-2.099219"
                                 z3="-2.523105"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.264236"
                                 y3="2.315174"
                                 z3="-2.746746"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.076269"
                                 y3="-3.77155"
                                 z3="-0.485024"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.130811"
                                 y3="3.612485"
                                 z3="-0.48851"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.140899"
                                 y3="-1.61764"
                                 z3="1.279373"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.127233"
                                 y3="1.603868"
                                 z3="1.633273"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.170101"
                                 y3="-0.139129"
                                 z3="3.7193"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.882195"
                                 y3="-1.87594"
                                 z3="-0.364309"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.73716"
                                 y3="1.419366"
                                 z3="-0.96367"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.259974"
                                 y3="-1.132365"
                                 z3="-2.645152"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.3928,-.0015,-.1424;-2.2587,.1,-.053;-.1272,-2.1513,-.6283;-.1191,2.0895,-1.1139;.096,-.0003,2.0746;-.5778,.0505,-.9883;4.0372,.0226,-.3956;-3.8697,-.0512,-.4688;1.7937,-1.5018,-.7844;-1.9811,1.8737,-.4839;2.1246,.0097,1.5577;-1.9052,-.0163,1.6839;-.1444,-2.0992,-2.5231;-.2642,2.3152,-2.7467;.0763,-3.7715,-.485;.1308,3.6125,-.4885;.1409,-1.6176,1.2794;.1272,1.6039,1.6333;.1701,-.1391,3.7193;-1.8822,-1.8759,-.3643;1.7372,1.4194,-.9637;-.26,-1.1324,-2.6452;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-7.04738147</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08197449</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">0.02152949</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">0.08197449</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02152949</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04424533</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">0.01116572</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="2.409898"
                                 y3="-0.002025"
                                 z3="-0.148452"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.246561"
                                 y3="0.09864"
                                 z3="-0.055988"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.131702"
                                 y3="-2.149947"
                                 z3="-0.618947"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.121561"
                                 y3="2.077733"
                                 z3="-1.118837"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.092497"
                                 y3="0.002157"
                                 z3="2.075179"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.574087"
                                 y3="0.046801"
                                 z3="-0.991325"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.068111"
                                 y3="0.019534"
                                 z3="-0.403577"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.868177"
                                 y3="-0.056047"
                                 z3="-0.473408"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.791859"
                                 y3="-1.506656"
                                 z3="-0.786132"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.977884"
                                 y3="1.874108"
                                 z3="-0.485188"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.127132"
                                 y3="0.014519"
                                 z3="1.562761"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.912695"
                                 y3="-0.015763"
                                 z3="1.676952"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.147789"
                                 y3="-2.074508"
                                 z3="-2.524418"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.271785"
                                 y3="2.301521"
                                 z3="-2.763799"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.075422"
                                 y3="-3.78561"
                                 z3="-0.494154"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.128958"
                                 y3="3.614551"
                                 z3="-0.493425"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.140705"
                                 y3="-1.625967"
                                 z3="1.27367"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.121221"
                                 y3="1.624741"
                                 z3="1.638015"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.157995"
                                 y3="-0.155148"
                                 z3="3.741233"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.885098"
                                 y3="-1.880896"
                                 z3="-0.364736"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.734069"
                                 y3="1.418791"
                                 z3="-0.97151"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.273301"
                                 y3="-1.101746"
                                 z3="-2.600907"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4099,-.002,-.1485;-2.2466,.0986,-.056;-.1317,-2.1499,-.6189;-.1216,2.0777,-1.1188;.0925,.0022,2.0752;-.5741,.0468,-.9913;4.0681,.0195,-.4036;-3.8682,-.056,-.4734;1.7919,-1.5067,-.7861;-1.9779,1.8741,-.4852;2.1271,.0145,1.5628;-1.9127,-.0158,1.677;-.1478,-2.0745,-2.5244;-.2718,2.3015,-2.7638;.0754,-3.7856,-.4942;.129,3.6146,-.4934;.1407,-1.626,1.2737;.1212,1.6247,1.638;.158,-.1551,3.7412;-1.8851,-1.8809,-.3647;1.7341,1.4188,-.9715;-.2733,-1.1017,-2.6009;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-7.05310152</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05702012</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">0.01316894</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">0.05702012</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01316894</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13238916</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">0.02626216</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="2.430705"
                                 y3="-0.004252"
                                 z3="-0.157566"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.211915"
                                 y3="0.097259"
                                 z3="-0.063657"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.141891"
                                 y3="-2.138878"
                                 z3="-0.588593"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.12806"
                                 y3="2.043552"
                                 z3="-1.128501"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.08855"
                                 y3="0.002838"
                                 z3="2.067015"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.566087"
                                 y3="0.040472"
                                 z3="-0.995378"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.101006"
                                 y3="0.018349"
                                 z3="-0.418808"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.846095"
                                 y3="-0.061648"
                                 z3="-0.479965"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.786114"
                                 y3="-1.505956"
                                 z3="-0.780968"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.965389"
                                 y3="1.873267"
                                 z3="-0.487622"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.131323"
                                 y3="0.02159"
                                 z3="1.561549"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.924365"
                                 y3="-0.013539"
                                 z3="1.654064"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.151041"
                                 y3="-2.00311"
                                 z3="-2.518388"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.28506"
                                 y3="2.249347"
                                 z3="-2.787215"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.076245"
                                 y3="-3.790907"
                                 z3="-0.518096"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.125461"
                                 y3="3.601615"
                                 z3="-0.522498"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.138961"
                                 y3="-1.642417"
                                 z3="1.256632"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.111801"
                                 y3="1.646098"
                                 z3="1.663217"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.132313"
                                 y3="-0.187706"
                                 z3="3.733488"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.88668"
                                 y3="-1.889046"
                                 z3="-0.367236"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.719439"
                                 y3="1.407013"
                                 z3="-0.979949"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.298112"
                                 y3="-1.025157"
                                 z3="-2.468518"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4307,-.0043,-.1576;-2.2119,.0973,-.0637;-.1419,-2.1389,-.5886;-.1281,2.0436,-1.1285;.0886,.0028,2.067;-.5661,.0405,-.9954;4.101,.0183,-.4188;-3.8461,-.0616,-.48;1.7861,-1.506,-.781;-1.9654,1.8733,-.4876;2.1313,.0216,1.5615;-1.9244,-.0135,1.6541;-.151,-2.0031,-2.5184;-.2851,2.2493,-2.7872;.0762,-3.7909,-.5181;.1255,3.6016,-.5225;.139,-1.6424,1.2566;.1118,1.6461,1.6632;.1323,-.1877,3.7335;-1.8867,-1.889,-.3672;1.7194,1.407,-.9799;-.2981,-1.0252,-2.4685;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-7.05756397</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02665305</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">0.00689508</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">0.02665305</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00689508</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01325222</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">0.00531598</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="2.441864"
                                 y3="-0.004144"
                                 z3="-0.160084"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.202506"
                                 y3="0.098285"
                                 z3="-0.064149"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.147031"
                                 y3="-2.138643"
                                 z3="-0.581685"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.132498"
                                 y3="2.038444"
                                 z3="-1.133186"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.086802"
                                 y3="0.005647"
                                 z3="2.070355"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.561093"
                                 y3="0.040405"
                                 z3="-0.99237"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.114259"
                                 y3="0.019684"
                                 z3="-0.418666"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.838652"
                                 y3="-0.059749"
                                 z3="-0.483202"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.788458"
                                 y3="-1.506355"
                                 z3="-0.779421"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.962107"
                                 y3="1.87881"
                                 z3="-0.483372"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.128633"
                                 y3="0.024186"
                                 z3="1.564026"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.927253"
                                 y3="-0.014285"
                                 z3="1.659126"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.152453"
                                 y3="-1.995844"
                                 z3="-2.524132"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.294823"
                                 y3="2.239191"
                                 z3="-2.795362"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.074981"
                                 y3="-3.794297"
                                 z3="-0.521428"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.126066"
                                 y3="3.601812"
                                 z3="-0.532402"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.13838"
                                 y3="-1.644073"
                                 z3="1.248086"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.106337"
                                 y3="1.651129"
                                 z3="1.670464"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.128864"
                                 y3="-0.198042"
                                 z3="3.744129"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.89409"
                                 y3="-1.893088"
                                 z3="-0.367734"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.715463"
                                 y3="1.40617"
                                 z3="-0.981388"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.300376"
                                 y3="-1.016459"
                                 z3="-2.464599"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4419,-.0041,-.1601;-2.2025,.0983,-.0641;-.147,-2.1386,-.5817;-.1325,2.0384,-1.1332;.0868,.0056,2.0704;-.5611,.0404,-.9924;4.1143,.0197,-.4187;-3.8387,-.0597,-.4832;1.7885,-1.5064,-.7794;-1.9621,1.8788,-.4834;2.1286,.0242,1.564;-1.9273,-.0143,1.6591;-.1525,-1.9958,-2.5241;-.2948,2.2392,-2.7954;.075,-3.7943,-.5214;.1261,3.6018,-.5324;.1384,-1.6441,1.2481;.1063,1.6511,1.6705;.1289,-.198,3.7441;-1.8941,-1.8931,-.3677;1.7155,1.4062,-.9814;-.3004,-1.0165,-2.4646;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-7.05815920</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02037363</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">0.00692002</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">0.02037363</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00692002</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02003256</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">0.00698188</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="2.444075"
                                 y3="-0.004497"
                                 z3="-0.161582"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.18947"
                                 y3="0.100958"
                                 z3="-0.063644"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.155095"
                                 y3="-2.136633"
                                 z3="-0.570262"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.140472"
                                 y3="2.032509"
                                 z3="-1.138605"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.086621"
                                 y3="0.009503"
                                 z3="2.073168"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.555784"
                                 y3="0.042204"
                                 z3="-0.985341"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.113722"
                                 y3="0.024735"
                                 z3="-0.418083"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.822908"
                                 y3="-0.051868"
                                 z3="-0.486547"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.79202"
                                 y3="-1.503098"
                                 z3="-0.777697"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.956881"
                                 y3="1.886625"
                                 z3="-0.47478"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.122439"
                                 y3="0.024634"
                                 z3="1.562906"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.927246"
                                 y3="-0.016378"
                                 z3="1.666127"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.149866"
                                 y3="-1.993968"
                                 z3="-2.530367"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.309295"
                                 y3="2.223073"
                                 z3="-2.800123"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.07109"
                                 y3="-3.79055"
                                 z3="-0.523008"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.129388"
                                 y3="3.596995"
                                 z3="-0.547466"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.136437"
                                 y3="-1.643804"
                                 z3="1.235043"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.101563"
                                 y3="1.65246"
                                 z3="1.690497"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.129664"
                                 y3="-0.207567"
                                 z3="3.741566"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.904223"
                                 y3="-1.896808"
                                 z3="-0.370843"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.707405"
                                 y3="1.403336"
                                 z3="-0.979185"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.285957"
                                 y3="-1.01308"
                                 z3="-2.468768"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4441,-.0045,-.1616;-2.1895,.101,-.0636;-.1551,-2.1366,-.5703;-.1405,2.0325,-1.1386;.0866,.0095,2.0732;-.5558,.0422,-.9853;4.1137,.0247,-.4181;-3.8229,-.0519,-.4865;1.792,-1.5031,-.7777;-1.9569,1.8866,-.4748;2.1224,.0246,1.5629;-1.9272,-.0164,1.6661;-.1499,-1.994,-2.5304;-.3093,2.2231,-2.8001;.0711,-3.7906,-.523;.1294,3.597,-.5475;.1364,-1.6438,1.235;.1016,1.6525,1.6905;.1297,-.2076,3.7416;-1.9042,-1.8968,-.3708;1.7074,1.4033,-.9792;-.286,-1.0131,-2.4688;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-7.05923315</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01200013</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">0.00529893</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">0.01200013</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00529893</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05346750</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">0.01672178</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="2.43479"
                                 y3="-0.001712"
                                 z3="-0.162027"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.170342"
                                 y3="0.107411"
                                 z3="-0.059671"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.170341"
                                 y3="-2.136749"
                                 z3="-0.551831"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.157606"
                                 y3="2.030248"
                                 z3="-1.152186"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.088356"
                                 y3="0.016931"
                                 z3="2.083759"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.546742"
                                 y3="0.046728"
                                 z3="-0.968425"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.099379"
                                 y3="0.041134"
                                 z3="-0.407241"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.794053"
                                 y3="-0.027198"
                                 z3="-0.494679"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.803926"
                                 y3="-1.493828"
                                 z3="-0.783169"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.946502"
                                 y3="1.903047"
                                 z3="-0.453395"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.10302"
                                 y3="0.0222"
                                 z3="1.560731"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.91891"
                                 y3="-0.024596"
                                 z3="1.683856"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.143052"
                                 y3="-2.012351"
                                 z3="-2.541509"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.34304"
                                 y3="2.202285"
                                 z3="-2.808548"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.060205"
                                 y3="-3.78311"
                                 z3="-0.517397"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.143567"
                                 y3="3.589578"
                                 z3="-0.577107"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.132735"
                                 y3="-1.641532"
                                 z3="1.2129"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.097216"
                                 y3="1.653955"
                                 z3="1.743964"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.140156"
                                 y3="-0.223994"
                                 z3="3.738183"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.92447"
                                 y3="-1.901293"
                                 z3="-0.380538"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.69553"
                                 y3="1.403936"
                                 z3="-0.974726"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.246598"
                                 y3="-1.032305"
                                 z3="-2.517937"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4348,-.0017,-.162;-2.1703,.1074,-.0597;-.1703,-2.1367,-.5518;-.1576,2.0302,-1.1522;.0884,.0169,2.0838;-.5467,.0467,-.9684;4.0994,.0411,-.4072;-3.7941,-.0272,-.4947;1.8039,-1.4938,-.7832;-1.9465,1.903,-.4534;2.103,.0222,1.5607;-1.9189,-.0246,1.6839;-.1431,-2.0124,-2.5415;-.343,2.2023,-2.8085;.0602,-3.7831,-.5174;.1436,3.5896,-.5771;.1327,-1.6415,1.2129;.0972,1.654,1.744;.1402,-.224,3.7382;-1.9245,-1.9013,-.3805;1.6955,1.4039,-.9747;-.2466,-1.0323,-2.5179;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-7.06051836</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00684121</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">0.00250094</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">0.00684121</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00250094</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03104959</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">0.00685242</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="2.429142"
                                 y3="0.001081"
                                 z3="-0.163134"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.165273"
                                 y3="0.109021"
                                 z3="-0.058742"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.174089"
                                 y3="-2.139171"
                                 z3="-0.546523"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.161922"
                                 y3="2.031582"
                                 z3="-1.160654"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.089324"
                                 y3="0.019062"
                                 z3="2.089409"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.543364"
                                 y3="0.046779"
                                 z3="-0.963699"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.096005"
                                 y3="0.050396"
                                 z3="-0.398028"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.787151"
                                 y3="-0.018715"
                                 z3="-0.500222"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.811061"
                                 y3="-1.490956"
                                 z3="-0.792841"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.940758"
                                 y3="1.907137"
                                 z3="-0.447519"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.092203"
                                 y3="0.021913"
                                 z3="1.55973"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.911348"
                                 y3="-0.029815"
                                 z3="1.684566"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.146999"
                                 y3="-2.018387"
                                 z3="-2.540763"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.354134"
                                 y3="2.198633"
                                 z3="-2.816379"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.057064"
                                 y3="-3.785277"
                                 z3="-0.513265"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.153276"
                                 y3="3.588585"
                                 z3="-0.590381"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.134077"
                                 y3="-1.643714"
                                 z3="1.209089"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.093107"
                                 y3="1.6615"
                                 z3="1.775014"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.142883"
                                 y3="-0.236283"
                                 z3="3.740634"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.928094"
                                 y3="-1.902356"
                                 z3="-0.383768"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.695788"
                                 y3="1.406312"
                                 z3="-0.978252"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.243572"
                                 y3="-1.038542"
                                 z3="-2.531263"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4291,.0011,-.1631;-2.1653,.109,-.0587;-.1741,-2.1392,-.5465;-.1619,2.0316,-1.1607;.0893,.0191,2.0894;-.5434,.0468,-.9637;4.096,.0504,-.398;-3.7872,-.0187,-.5002;1.8111,-1.491,-.7928;-1.9408,1.9071,-.4475;2.0922,.0219,1.5597;-1.9113,-.0298,1.6846;-.147,-2.0184,-2.5408;-.3541,2.1986,-2.8164;.0571,-3.7853,-.5133;.1533,3.5886,-.5904;.1341,-1.6437,1.2091;.0931,1.6615,1.775;.1429,-.2363,3.7406;-1.9281,-1.9024,-.3838;1.6958,1.4063,-.9783;-.2436,-1.0385,-2.5313;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-7.06089775</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00584247</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">0.00209727</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">0.00584247</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00209727</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07825194</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">0.01619751</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="2.416371"
                                 y3="0.008529"
                                 z3="-0.170041"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.157262"
                                 y3="0.112343"
                                 z3="-0.058737"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.181956"
                                 y3="-2.146928"
                                 z3="-0.536359"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.169687"
                                 y3="2.037546"
                                 z3="-1.181294"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.091876"
                                 y3="0.02351"
                                 z3="2.1011"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.535578"
                                 y3="0.046605"
                                 z3="-0.954869"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.089598"
                                 y3="0.070535"
                                 z3="-0.377642"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.778121"
                                 y3="-0.001225"
                                 z3="-0.512689"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.827869"
                                 y3="-1.486919"
                                 z3="-0.816594"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.9264"
                                 y3="1.91468"
                                 z3="-0.438349"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.062948"
                                 y3="0.027071"
                                 z3="1.553987"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.890823"
                                 y3="-0.038291"
                                 z3="1.677995"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.155246"
                                 y3="-2.030228"
                                 z3="-2.532061"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.377979"
                                 y3="2.195989"
                                 z3="-2.836606"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.050513"
                                 y3="-3.795165"
                                 z3="-0.501511"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.176106"
                                 y3="3.589204"
                                 z3="-0.618355"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.138324"
                                 y3="-1.652926"
                                 z3="1.204547"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.083416"
                                 y3="1.681548"
                                 z3="1.853266"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.146455"
                                 y3="-0.275581"
                                 z3="3.744862"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.93312"
                                 y3="-1.903175"
                                 z3="-0.389694"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.699062"
                                 y3="1.412238"
                                 z3="-0.995057"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.239139"
                                 y3="-1.050579"
                                 z3="-2.542892"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4164,.0085,-.17;-2.1573,.1123,-.0587;-.182,-2.1469,-.5364;-.1697,2.0375,-1.1813;.0919,.0235,2.1011;-.5356,.0466,-.9549;4.0896,.0705,-.3776;-3.7781,-.0012,-.5127;1.8279,-1.4869,-.8166;-1.9264,1.9147,-.4383;2.0629,.0271,1.554;-1.8908,-.0383,1.678;-.1552,-2.0302,-2.5321;-.378,2.196,-2.8366;.0505,-3.7952,-.5015;.1761,3.5892,-.6184;.1383,-1.6529,1.2045;.0834,1.6815,1.8533;.1465,-.2756,3.7449;-1.9331,-1.9032,-.3897;1.6991,1.4122,-.9951;-.2391,-1.0506,-2.5429;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-7.06156751</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00474481</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">0.00153099</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">0.00474481</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00153099</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04007386</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">0.00856242</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="2.413814"
                                 y3="0.010758"
                                 z3="-0.177855"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.155194"
                                 y3="0.113769"
                                 z3="-0.061247"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.18686"
                                 y3="-2.152018"
                                 z3="-0.533394"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.172234"
                                 y3="2.041048"
                                 z3="-1.19103"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.0945"
                                 y3="0.025975"
                                 z3="2.103987"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.531318"
                                 y3="0.047358"
                                 z3="-0.952436"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.087768"
                                 y3="0.077894"
                                 z3="-0.372301"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.777723"
                                 y3="0.004437"
                                 z3="-0.513573"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.83716"
                                 y3="-1.491563"
                                 z3="-0.816111"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.919373"
                                 y3="1.91791"
                                 z3="-0.438635"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.046786"
                                 y3="0.039165"
                                 z3="1.546436"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.880897"
                                 y3="-0.035119"
                                 z3="1.670958"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.150979"
                                 y3="-2.031216"
                                 z3="-2.52442"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.389798"
                                 y3="2.197628"
                                 z3="-2.84557"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.043786"
                                 y3="-3.801762"
                                 z3="-0.498156"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.181773"
                                 y3="3.591149"
                                 z3="-0.628509"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.138978"
                                 y3="-1.660425"
                                 z3="1.202114"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.079996"
                                 y3="1.689797"
                                 z3="1.893339"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.146122"
                                 y3="-0.303482"
                                 z3="3.742316"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.936011"
                                 y3="-1.902335"
                                 z3="-0.392225"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.698623"
                                 y3="1.410559"
                                 z3="-1.011842"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.231694"
                                 y3="-1.050743"
                                 z3="-2.52884"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4138,.0108,-.1779;-2.1552,.1138,-.0612;-.1869,-2.152,-.5334;-.1722,2.041,-1.191;.0945,.026,2.104;-.5313,.0474,-.9524;4.0878,.0779,-.3723;-3.7777,.0044,-.5136;1.8372,-1.4916,-.8161;-1.9194,1.9179,-.4386;2.0468,.0392,1.5464;-1.8809,-.0351,1.671;-.151,-2.0312,-2.5244;-.3898,2.1976,-2.8456;.0438,-3.8018,-.4982;.1818,3.5911,-.6285;.139,-1.6604,1.2021;.08,1.6898,1.8933;.1461,-.3035,3.7423;-1.936,-1.9023,-.3922;1.6986,1.4106,-1.0118;-.2317,-1.0507,-2.5288;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-7.06188970</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00481810</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">0.00129536</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">0.00481810</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00129536</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02474250</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">0.00684097</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="2.414239"
                                 y3="0.010463"
                                 z3="-0.184357"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.15622"
                                 y3="0.113156"
                                 z3="-0.064281"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.190248"
                                 y3="-2.156608"
                                 z3="-0.534209"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.17243"
                                 y3="2.04157"
                                 z3="-1.196992"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.097472"
                                 y3="0.028657"
                                 z3="2.104067"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.529285"
                                 y3="0.047627"
                                 z3="-0.953397"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.087357"
                                 y3="0.080089"
                                 z3="-0.372114"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.781491"
                                 y3="0.004842"
                                 z3="-0.507126"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.843256"
                                 y3="-1.498743"
                                 z3="-0.805948"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.916791"
                                 y3="1.917988"
                                 z3="-0.444468"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.036033"
                                 y3="0.051997"
                                 z3="1.538811"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.876983"
                                 y3="-0.026154"
                                 z3="1.666651"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.140967"
                                 y3="-2.025752"
                                 z3="-2.518693"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.394507"
                                 y3="2.200518"
                                 z3="-2.850421"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.036991"
                                 y3="-3.806983"
                                 z3="-0.501255"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.182519"
                                 y3="3.58988"
                                 z3="-0.629415"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.138459"
                                 y3="-1.665225"
                                 z3="1.199385"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.077546"
                                 y3="1.694884"
                                 z3="1.918082"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.147475"
                                 y3="-0.3217"
                                 z3="3.738284"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.939434"
                                 y3="-1.902331"
                                 z3="-0.39283"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.695888"
                                 y3="1.404851"
                                 z3="-1.028166"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.221655"
                                 y3="-1.044245"
                                 z3="-2.508601"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4142,.0105,-.1844;-2.1562,.1132,-.0643;-.1902,-2.1566,-.5342;-.1724,2.0416,-1.197;.0975,.0287,2.1041;-.5293,.0476,-.9534;4.0874,.0801,-.3721;-3.7815,.0048,-.5071;1.8433,-1.4987,-.8059;-1.9168,1.918,-.4445;2.036,.052,1.5388;-1.877,-.0262,1.6667;-.141,-2.0258,-2.5187;-.3945,2.2005,-2.8504;.037,-3.807,-.5013;.1825,3.5899,-.6294;.1385,-1.6652,1.1994;.0775,1.6949,1.9181;.1475,-.3217,3.7383;-1.9394,-1.9023,-.3928;1.6959,1.4049,-1.0282;-.2217,-1.0442,-2.5086;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-7.06214765</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00382173</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">0.00095634</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">0.00382173</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00095634</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02228669</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">0.00430014</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="2.413037"
                                 y3="0.010656"
                                 z3="-0.187044"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.155688"
                                 y3="0.112453"
                                 z3="-0.065769"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.191846"
                                 y3="-2.159305"
                                 z3="-0.533871"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.172898"
                                 y3="2.040703"
                                 z3="-1.202683"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.099968"
                                 y3="0.031214"
                                 z3="2.106124"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.527435"
                                 y3="0.047763"
                                 z3="-0.954364"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.08656"
                                 y3="0.082898"
                                 z3="-0.36947"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.782402"
                                 y3="0.005835"
                                 z3="-0.502339"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.847944"
                                 y3="-1.501235"
                                 z3="-0.803152"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.915754"
                                 y3="1.917645"
                                 z3="-0.449618"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.028906"
                                 y3="0.057131"
                                 z3="1.535275"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.874293"
                                 y3="-0.021461"
                                 z3="1.665243"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.136974"
                                 y3="-2.023613"
                                 z3="-2.516152"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.39648"
                                 y3="2.202249"
                                 z3="-2.855676"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.032873"
                                 y3="-3.809688"
                                 z3="-0.502375"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.184258"
                                 y3="3.586985"
                                 z3="-0.631118"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.13775"
                                 y3="-1.665801"
                                 z3="1.195967"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.075069"
                                 y3="1.69929"
                                 z3="1.940369"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.150267"
                                 y3="-0.332428"
                                 z3="3.737003"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.941906"
                                 y3="-1.902597"
                                 z3="-0.393849"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.693919"
                                 y3="1.401994"
                                 z3="-1.037081"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.21765"
                                 y3="-1.041904"
                                 z3="-2.502413"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.413,.0107,-.187;-2.1557,.1125,-.0658;-.1918,-2.1593,-.5339;-.1729,2.0407,-1.2027;.1,.0312,2.1061;-.5274,.0478,-.9544;4.0866,.0829,-.3695;-3.7824,.0058,-.5023;1.8479,-1.5012,-.8032;-1.9158,1.9176,-.4496;2.0289,.0571,1.5353;-1.8743,-.0215,1.6652;-.137,-2.0236,-2.5162;-.3965,2.2022,-2.8557;.0329,-3.8097,-.5024;.1843,3.587,-.6311;.1378,-1.6658,1.196;.0751,1.6993,1.9404;.1503,-.3324,3.737;-1.9419,-1.9026,-.3938;1.6939,1.402,-1.0371;-.2177,-1.0419,-2.5024;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-7.06226282</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00287706</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">0.00080679</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">0.00287706</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00080679</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02236104</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">0.00453086</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="2.41148"
                                 y3="0.011342"
                                 z3="-0.188069"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.155906"
                                 y3="0.110981"
                                 z3="-0.066544"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.19237"
                                 y3="-2.161519"
                                 z3="-0.534281"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.171929"
                                 y3="2.037556"
                                 z3="-1.209793"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.103434"
                                 y3="0.033949"
                                 z3="2.11008"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.526569"
                                 y3="0.047915"
                                 z3="-0.957587"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.085528"
                                 y3="0.085569"
                                 z3="-0.367203"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.784934"
                                 y3="0.006703"
                                 z3="-0.493682"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.851693"
                                 y3="-1.502579"
                                 z3="-0.800222"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.916749"
                                 y3="1.915395"
                                 z3="-0.458371"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.024085"
                                 y3="0.062586"
                                 z3="1.533812"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.873095"
                                 y3="-0.017074"
                                 z3="1.66507"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.133889"
                                 y3="-2.021706"
                                 z3="-2.514645"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.394547"
                                 y3="2.206151"
                                 z3="-2.862539"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.029066"
                                 y3="-3.811971"
                                 z3="-0.503616"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.185347"
                                 y3="3.580727"
                                 z3="-0.63001"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.135866"
                                 y3="-1.663506"
                                 z3="1.192133"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.07171"
                                 y3="1.70367"
                                 z3="1.96273"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.155171"
                                 y3="-0.342345"
                                 z3="3.737554"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.944568"
                                 y3="-1.901814"
                                 z3="-0.395952"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.692387"
                                 y3="1.398554"
                                 z3="-1.046233"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.213984"
                                 y3="-1.039802"
                                 z3="-2.499625"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4115,.0113,-.1881;-2.1559,.111,-.0665;-.1924,-2.1615,-.5343;-.1719,2.0376,-1.2098;.1034,.0339,2.1101;-.5266,.0479,-.9576;4.0855,.0856,-.3672;-3.7849,.0067,-.4937;1.8517,-1.5026,-.8002;-1.9167,1.9154,-.4584;2.0241,.0626,1.5338;-1.8731,-.0171,1.6651;-.1339,-2.0217,-2.5146;-.3945,2.2062,-2.8625;.0291,-3.812,-.5036;.1853,3.5807,-.63;.1359,-1.6635,1.1921;.0717,1.7037,1.9627;.1552,-.3423,3.7376;-1.9446,-1.9018,-.396;1.6924,1.3986,-1.0462;-.214,-1.0398,-2.4996;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-7.06238450</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00157161</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">0.00062881</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">0.00157161</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00062881</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03564016</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">0.00681690</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="2.408565"
                                 y3="0.013523"
                                 z3="-0.189804"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.155337"
                                 y3="0.110467"
                                 z3="-0.066178"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.193439"
                                 y3="-2.16266"
                                 z3="-0.533283"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.171124"
                                 y3="2.032874"
                                 z3="-1.221881"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.108115"
                                 y3="0.036627"
                                 z3="2.118039"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.525419"
                                 y3="0.049444"
                                 z3="-0.961691"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.083116"
                                 y3="0.09145"
                                 z3="-0.362961"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.787441"
                                 y3="0.011001"
                                 z3="-0.483189"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.856464"
                                 y3="-1.503036"
                                 z3="-0.799595"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.917375"
                                 y3="1.913492"
                                 z3="-0.468289"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.017636"
                                 y3="0.071308"
                                 z3="1.532768"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.870399"
                                 y3="-0.014987"
                                 z3="1.664926"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.131596"
                                 y3="-2.022511"
                                 z3="-2.51293"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.393034"
                                 y3="2.209297"
                                 z3="-2.874486"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.024199"
                                 y3="-3.81376"
                                 z3="-0.501981"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.188499"
                                 y3="3.571413"
                                 z3="-0.631478"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.133663"
                                 y3="-1.65969"
                                 z3="1.186899"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.064658"
                                 y3="1.708265"
                                 z3="1.99837"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.162369"
                                 y3="-0.360277"
                                 z3="3.740001"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.947828"
                                 y3="-1.897766"
                                 z3="-0.40121"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.691501"
                                 y3="1.394776"
                                 z3="-1.05873"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.208565"
                                 y3="-1.040469"
                                 z3="-2.500309"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4086,.0135,-.1898;-2.1553,.1105,-.0662;-.1934,-2.1627,-.5333;-.1711,2.0329,-1.2219;.1081,.0366,2.118;-.5254,.0494,-.9617;4.0831,.0915,-.363;-3.7874,.011,-.4832;1.8565,-1.503,-.7996;-1.9174,1.9135,-.4683;2.0176,.0713,1.5328;-1.8704,-.015,1.6649;-.1316,-2.0225,-2.5129;-.393,2.2093,-2.8745;.0242,-3.8138,-.502;.1885,3.5714,-.6315;.1337,-1.6597,1.1869;.0647,1.7083,1.9984;.1624,-.3603,3.74;-1.9478,-1.8978,-.4012;1.6915,1.3948,-1.0587;-.2086,-1.0405,-2.5003;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-7.06250986</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00183115</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">0.00063223</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">0.00183115</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00063223</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01191336</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">0.00313239</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="2.407557"
                                 y3="0.014375"
                                 z3="-0.190619"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.156437"
                                 y3="0.111167"
                                 z3="-0.064607"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.193325"
                                 y3="-2.160534"
                                 z3="-0.533305"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.170865"
                                 y3="2.030404"
                                 z3="-1.227365"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.110074"
                                 y3="0.03654"
                                 z3="2.123184"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.526167"
                                 y3="0.051883"
                                 z3="-0.964183"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.081587"
                                 y3="0.092684"
                                 z3="-0.362642"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.789976"
                                 y3="0.013128"
                                 z3="-0.477733"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.856446"
                                 y3="-1.503124"
                                 z3="-0.800182"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.919527"
                                 y3="1.912639"
                                 z3="-0.472263"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.017526"
                                 y3="0.074523"
                                 z3="1.533302"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.870068"
                                 y3="-0.015363"
                                 z3="1.665609"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.129486"
                                 y3="-2.026198"
                                 z3="-2.513715"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.391184"
                                 y3="2.210986"
                                 z3="-2.879906"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.022146"
                                 y3="-3.812122"
                                 z3="-0.49853"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.187306"
                                 y3="3.566746"
                                 z3="-0.630053"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.132472"
                                 y3="-1.656344"
                                 z3="1.185805"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.062119"
                                 y3="1.708296"
                                 z3="2.010283"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.165733"
                                 y3="-0.36792"
                                 z3="3.743434"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.948122"
                                 y3="-1.892432"
                                 z3="-0.404971"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.692162"
                                 y3="1.393422"
                                 z3="-1.062645"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.202744"
                                 y3="-1.043972"
                                 z3="-2.505891"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4076,.0144,-.1906;-2.1564,.1112,-.0646;-.1933,-2.1605,-.5333;-.1709,2.0304,-1.2274;.1101,.0365,2.1232;-.5262,.0519,-.9642;4.0816,.0927,-.3626;-3.79,.0131,-.4777;1.8564,-1.5031,-.8002;-1.9195,1.9126,-.4723;2.0175,.0745,1.5333;-1.8701,-.0154,1.6656;-.1295,-2.0262,-2.5137;-.3912,2.211,-2.8799;.0221,-3.8121,-.4985;.1873,3.5667,-.6301;.1325,-1.6563,1.1858;.0621,1.7083,2.0103;.1657,-.3679,3.7434;-1.9481,-1.8924,-.405;1.6922,1.3934,-1.0626;-.2027,-1.044,-2.5059;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-7.06258797</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00180445</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">0.00053082</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">0.00180445</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00053082</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00507515</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">0.00180990</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="2.407855"
                                 y3="0.014515"
                                 z3="-0.191007"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.158021"
                                 y3="0.111882"
                                 z3="-0.06358"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.192257"
                                 y3="-2.157206"
                                 z3="-0.533471"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.17133"
                                 y3="2.02853"
                                 z3="-1.230205"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.11061"
                                 y3="0.034933"
                                 z3="2.12616"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.526645"
                                 y3="0.054335"
                                 z3="-0.965378"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.081358"
                                 y3="0.09131"
                                 z3="-0.363749"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.792092"
                                 y3="0.012463"
                                 z3="-0.475754"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.855094"
                                 y3="-1.503232"
                                 z3="-0.800354"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.921741"
                                 y3="1.911808"
                                 z3="-0.474202"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.018867"
                                 y3="0.074924"
                                 z3="1.533798"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.870613"
                                 y3="-0.014529"
                                 z3="1.665825"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.127503"
                                 y3="-2.027344"
                                 z3="-2.514829"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.389692"
                                 y3="2.210452"
                                 z3="-2.882748"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.021319"
                                 y3="-3.80906"
                                 z3="-0.49558"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.18377"
                                 y3="3.564326"
                                 z3="-0.629183"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.132141"
                                 y3="-1.654776"
                                 z3="1.186642"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.063726"
                                 y3="1.706198"
                                 z3="2.013318"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.166113"
                                 y3="-0.371332"
                                 z3="3.746142"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.946307"
                                 y3="-1.887357"
                                 z3="-0.407206"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.693471"
                                 y3="1.393109"
                                 z3="-1.06298"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.200899"
                                 y3="-1.045166"
                                 z3="-2.508653"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4079,.0145,-.191;-2.158,.1119,-.0636;-.1923,-2.1572,-.5335;-.1713,2.0285,-1.2302;.1106,.0349,2.1262;-.5266,.0543,-.9654;4.0814,.0913,-.3637;-3.7921,.0125,-.4758;1.8551,-1.5032,-.8004;-1.9217,1.9118,-.4742;2.0189,.0749,1.5338;-1.8706,-.0145,1.6658;-.1275,-2.0273,-2.5148;-.3897,2.2105,-2.8827;.0213,-3.8091,-.4956;.1838,3.5643,-.6292;.1321,-1.6548,1.1866;.0637,1.7062,2.0133;.1661,-.3713,3.7461;-1.9463,-1.8874,-.4072;1.6935,1.3931,-1.063;-.2009,-1.0452,-2.5087;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-7.06260313</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00196180</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">0.00048127</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">0.00196180</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00048127</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01503066</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">0.00291037</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="2.407471"
                                 y3="0.014905"
                                 z3="-0.192048"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.159086"
                                 y3="0.11219"
                                 z3="-0.063203"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.191704"
                                 y3="-2.155011"
                                 z3="-0.533409"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.172277"
                                 y3="2.026053"
                                 z3="-1.235679"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.111992"
                                 y3="0.035402"
                                 z3="2.130306"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.52553"
                                 y3="0.056664"
                                 z3="-0.966335"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.080915"
                                 y3="0.09098"
                                 z3="-0.363142"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.793994"
                                 y3="0.012717"
                                 z3="-0.472229"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.855887"
                                 y3="-1.503956"
                                 z3="-0.799999"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.922766"
                                 y3="1.910968"
                                 z3="-0.477286"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.01665"
                                 y3="0.078171"
                                 z3="1.533128"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.869028"
                                 y3="-0.013648"
                                 z3="1.665492"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.125459"
                                 y3="-2.02842"
                                 z3="-2.51559"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.390155"
                                 y3="2.210542"
                                 z3="-2.88798"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.018724"
                                 y3="-3.807213"
                                 z3="-0.493125"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.183072"
                                 y3="3.56003"
                                 z3="-0.629942"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.132555"
                                 y3="-1.652618"
                                 z3="1.185751"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.061778"
                                 y3="1.707281"
                                 z3="2.028349"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.167774"
                                 y3="-0.379197"
                                 z3="3.748307"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.945653"
                                 y3="-1.882599"
                                 z3="-0.41017"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.694692"
                                 y3="1.391827"
                                 z3="-1.066877"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.198632"
                                 y3="-1.046282"
                                 z3="-2.511312"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4075,.0149,-.192;-2.1591,.1122,-.0632;-.1917,-2.155,-.5334;-.1723,2.0261,-1.2357;.112,.0354,2.1303;-.5255,.0567,-.9663;4.0809,.091,-.3631;-3.794,.0127,-.4722;1.8559,-1.504,-.8;-1.9228,1.911,-.4773;2.0166,.0782,1.5331;-1.869,-.0136,1.6655;-.1255,-2.0284,-2.5156;-.3902,2.2105,-2.888;.0187,-3.8072,-.4931;.1831,3.56,-.6299;.1326,-1.6526,1.1858;.0618,1.7073,2.0283;.1678,-.3792,3.7483;-1.9457,-1.8826,-.4102;1.6947,1.3918,-1.0669;-.1986,-1.0463,-2.5113;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-7.06265200</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00192080</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">0.00051046</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">0.00192080</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00051046</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00482741</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">0.00143230</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="2.408141"
                                 y3="0.014608"
                                 z3="-0.192023"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.16046"
                                 y3="0.111758"
                                 z3="-0.063458"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.190283"
                                 y3="-2.152948"
                                 z3="-0.533886"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.173588"
                                 y3="2.023707"
                                 z3="-1.237784"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.11206"
                                 y3="0.035362"
                                 z3="2.13163"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.523871"
                                 y3="0.057793"
                                 z3="-0.965746"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.081844"
                                 y3="0.08886"
                                 z3="-0.362828"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.795502"
                                 y3="0.010912"
                                 z3="-0.470404"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.855386"
                                 y3="-1.504694"
                                 z3="-0.798473"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.923656"
                                 y3="1.909749"
                                 z3="-0.478783"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.015923"
                                 y3="0.079566"
                                 z3="1.532669"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.868204"
                                 y3="-0.012164"
                                 z3="1.665319"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.124296"
                                 y3="-2.026075"
                                 z3="-2.517046"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.39113"
                                 y3="2.20887"
                                 z3="-2.890064"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.017445"
                                 y3="-3.80531"
                                 z3="-0.493721"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.182435"
                                 y3="3.557164"
                                 z3="-0.630805"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.133357"
                                 y3="-1.652096"
                                 z3="1.186281"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.062148"
                                 y3="1.707551"
                                 z3="2.033176"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.167207"
                                 y3="-0.380919"
                                 z3="3.7494"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.944287"
                                 y3="-1.879945"
                                 z3="-0.410983"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.696302"
                                 y3="1.391128"
                                 z3="-1.067801"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.199743"
                                 y3="-1.044096"
                                 z3="-2.511661"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4081,.0146,-.192;-2.1605,.1118,-.0635;-.1903,-2.1529,-.5339;-.1736,2.0237,-1.2378;.1121,.0354,2.1316;-.5239,.0578,-.9657;4.0818,.0889,-.3628;-3.7955,.0109,-.4704;1.8554,-1.5047,-.7985;-1.9237,1.9097,-.4788;2.0159,.0796,1.5327;-1.8682,-.0122,1.6653;-.1243,-2.0261,-2.517;-.3911,2.2089,-2.8901;.0174,-3.8053,-.4937;.1824,3.5572,-.6308;.1334,-1.6521,1.1863;.0621,1.7076,2.0332;.1672,-.3809,3.7494;-1.9443,-1.8799,-.411;1.6963,1.3911,-1.0678;-.1997,-1.0441,-2.5117;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</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">-7.06266670</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00191459</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">0.00042718</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">0.00191459</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00042718</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00785981</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">0.00257445</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="2.408547"
                                 y3="0.014476"
                                 z3="-0.191796"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.162302"
                                 y3="0.110536"
                                 z3="-0.064025"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.187816"
                                 y3="-2.150457"
                                 z3="-0.534261"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.175974"
                                 y3="2.019238"
                                 z3="-1.240751"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.111888"
                                 y3="0.035894"
                                 z3="2.132836"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.520389"
                                 y3="0.058464"
                                 z3="-0.963619"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.082948"
                                 y3="0.086705"
                                 z3="-0.360935"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.797958"
                                 y3="0.008987"
                                 z3="-0.466213"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.854575"
                                 y3="-1.505723"
                                 z3="-0.795642"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.92492"
                                 y3="1.907515"
                                 z3="-0.482086"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.013905"
                                 y3="0.082129"
                                 z3="1.531715"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.866709"
                                 y3="-0.009273"
                                 z3="1.665011"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.122909"
                                 y3="-2.019886"
                                 z3="-2.518823"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.393507"
                                 y3="2.204294"
                                 z3="-2.893278"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.016189"
                                 y3="-3.803112"
                                 z3="-0.497546"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.183603"
                                 y3="3.552018"
                                 z3="-0.633719"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.133656"
                                 y3="-1.652279"
                                 z3="1.187017"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.063122"
                                 y3="1.708734"
                                 z3="2.041036"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.166403"
                                 y3="-0.384072"
                                 z3="3.749537"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.943124"
                                 y3="-1.876884"
                                 z3="-0.411449"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.698556"
                                 y3="1.3895"
                                 z3="-1.070367"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.200557"
                                 y3="-1.038021"
                                 z3="-2.509636"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4085,.0145,-.1918;-2.1623,.1105,-.064;-.1878,-2.1505,-.5343;-.176,2.0192,-1.2408;.1119,.0359,2.1328;-.5204,.0585,-.9636;4.0829,.0867,-.3609;-3.798,.009,-.4662;1.8546,-1.5057,-.7956;-1.9249,1.9075,-.4821;2.0139,.0821,1.5317;-1.8667,-.0093,1.665;-.1229,-2.0199,-2.5188;-.3935,2.2043,-2.8933;.0162,-3.8031,-.4975;.1836,3.552,-.6337;.1337,-1.6523,1.187;.0631,1.7087,2.041;.1664,-.3841,3.7495;-1.9431,-1.8769,-.4114;1.6986,1.3895,-1.0704;-.2006,-1.038,-2.5096;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</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>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.06267148</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00202374</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">0.00041821</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">0.00202374</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00041821</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00717461</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">0.00217952</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="2.408123"
                                 y3="0.014699"
                                 z3="-0.192013"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.163956"
                                 y3="0.109652"
                                 z3="-0.063766"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.185737"
                                 y3="-2.148531"
                                 z3="-0.534582"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.177787"
                                 y3="2.015772"
                                 z3="-1.243106"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.111749"
                                 y3="0.036695"
                                 z3="2.1343"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.517681"
                                 y3="0.058999"
                                 z3="-0.961413"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.082843"
                                 y3="0.085495"
                                 z3="-0.35947"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.80069"
                                 y3="0.009022"
                                 z3="-0.461109"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.853668"
                                 y3="-1.506654"
                                 z3="-0.793878"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.926644"
                                 y3="1.905836"
                                 z3="-0.485648"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.012106"
                                 y3="0.084181"
                                 z3="1.531008"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.865742"
                                 y3="-0.007198"
                                 z3="1.665273"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.121765"
                                 y3="-2.016513"
                                 z3="-2.520091"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.39517"
                                 y3="2.200739"
                                 z3="-2.895837"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.015523"
                                 y3="-3.801482"
                                 z3="-0.500647"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.184665"
                                 y3="3.54777"
                                 z3="-0.635491"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.132947"
                                 y3="-1.652149"
                                 z3="1.187487"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.063278"
                                 y3="1.709974"
                                 z3="2.048211"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.166842"
                                 y3="-0.387382"
                                 z3="3.74984"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.942983"
                                 y3="-1.873659"
                                 z3="-0.41248"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.70029"
                                 y3="1.387973"
                                 z3="-1.073614"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.196652"
                                 y3="-1.034458"
                                 z3="-2.509968"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4081,.0147,-.192;-2.164,.1097,-.0638;-.1857,-2.1485,-.5346;-.1778,2.0158,-1.2431;.1117,.0367,2.1343;-.5177,.059,-.9614;4.0828,.0855,-.3595;-3.8007,.009,-.4611;1.8537,-1.5067,-.7939;-1.9266,1.9058,-.4856;2.0121,.0842,1.531;-1.8657,-.0072,1.6653;-.1218,-2.0165,-2.5201;-.3952,2.2007,-2.8958;.0155,-3.8015,-.5006;.1847,3.5478,-.6355;.1329,-1.6521,1.1875;.0633,1.71,2.0482;.1668,-.3874,3.7498;-1.943,-1.8737,-.4125;1.7003,1.388,-1.0736;-.1967,-1.0345,-2.51;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">21</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.06268992</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00165617</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">0.00048350</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">0.00165617</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00048350</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00622492</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">0.00204345</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="2.407191"
                                 y3="0.014995"
                                 z3="-0.192411"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.164838"
                                 y3="0.108313"
                                 z3="-0.062765"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.183129"
                                 y3="-2.147166"
                                 z3="-0.534571"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.17944"
                                 y3="2.013199"
                                 z3="-1.242698"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.110514"
                                 y3="0.037832"
                                 z3="2.134314"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.514305"
                                 y3="0.058516"
                                 z3="-0.956512"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.082048"
                                 y3="0.084323"
                                 z3="-0.358208"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.802762"
                                 y3="0.011358"
                                 z3="-0.45565"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.852027"
                                 y3="-1.507524"
                                 z3="-0.793145"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.928428"
                                 y3="1.904517"
                                 z3="-0.48852"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.010603"
                                 y3="0.084813"
                                 z3="1.530393"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.865544"
                                 y3="-0.007038"
                                 z3="1.66618"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.121869"
                                 y3="-2.013576"
                                 z3="-2.521052"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.396875"
                                 y3="2.196045"
                                 z3="-2.895841"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.016702"
                                 y3="-3.800373"
                                 z3="-0.50505"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.18635"
                                 y3="3.545122"
                                 z3="-0.636609"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.131196"
                                 y3="-1.653366"
                                 z3="1.188266"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.062262"
                                 y3="1.711198"
                                 z3="2.049217"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.167555"
                                 y3="-0.386674"
                                 z3="3.749595"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.943752"
                                 y3="-1.87133"
                                 z3="-0.41411"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.702148"
                                 y3="1.386826"
                                 z3="-1.076458"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.190427"
                                 y3="-1.031226"
                                 z3="-2.511359"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4072,.015,-.1924;-2.1648,.1083,-.0628;-.1831,-2.1472,-.5346;-.1794,2.0132,-1.2427;.1105,.0378,2.1343;-.5143,.0585,-.9565;4.082,.0843,-.3582;-3.8028,.0114,-.4556;1.852,-1.5075,-.7931;-1.9284,1.9045,-.4885;2.0106,.0848,1.5304;-1.8655,-.007,1.6662;-.1219,-2.0136,-2.5211;-.3969,2.196,-2.8958;.0167,-3.8004,-.505;.1863,3.5451,-.6366;.1312,-1.6534,1.1883;.0623,1.7112,2.0492;.1676,-.3867,3.7496;-1.9438,-1.8713,-.4141;1.7021,1.3868,-1.0765;-.1904,-1.0312,-2.5114;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">22</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.06269151</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00178276</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">0.00049428</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">0.00178276</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00049428</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00628778</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">0.00217343</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="2.406907"
                                 y3="0.014573"
                                 z3="-0.192483"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.165868"
                                 y3="0.106322"
                                 z3="-0.061204"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.179435"
                                 y3="-2.145079"
                                 z3="-0.535273"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.17984"
                                 y3="2.011573"
                                 z3="-1.240306"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.108928"
                                 y3="0.039267"
                                 z3="2.133234"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.51121"
                                 y3="0.058422"
                                 z3="-0.950777"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.081586"
                                 y3="0.080641"
                                 z3="-0.358077"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.805166"
                                 y3="0.011471"
                                 z3="-0.450834"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.849595"
                                 y3="-1.508582"
                                 z3="-0.793228"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.930855"
                                 y3="1.902613"
                                 z3="-0.49187"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.011036"
                                 y3="0.084743"
                                 z3="1.530513"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.866566"
                                 y3="-0.008833"
                                 z3="1.667354"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.123513"
                                 y3="-2.011459"
                                 z3="-2.522265"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.395291"
                                 y3="2.193194"
                                 z3="-2.893866"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.018754"
                                 y3="-3.798568"
                                 z3="-0.508133"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.186525"
                                 y3="3.543489"
                                 z3="-0.63424"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.130452"
                                 y3="-1.653736"
                                 z3="1.188908"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.059724"
                                 y3="1.712153"
                                 z3="2.042929"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.167883"
                                 y3="-0.382185"
                                 z3="3.749189"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.943047"
                                 y3="-1.868357"
                                 z3="-0.415357"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.704878"
                                 y3="1.386151"
                                 z3="-1.077315"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.18825"
                                 y3="-1.029032"
                                 z3="-2.513892"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4069,.0146,-.1925;-2.1659,.1063,-.0612;-.1794,-2.1451,-.5353;-.1798,2.0116,-1.2403;.1089,.0393,2.1332;-.5112,.0584,-.9508;4.0816,.0806,-.3581;-3.8052,.0115,-.4508;1.8496,-1.5086,-.7932;-1.9309,1.9026,-.4919;2.011,.0847,1.5305;-1.8666,-.0088,1.6674;-.1235,-2.0115,-2.5223;-.3953,2.1932,-2.8939;.0188,-3.7986,-.5081;.1865,3.5435,-.6342;.1305,-1.6537,1.1889;.0597,1.7122,2.0429;.1679,-.3822,3.7492;-1.943,-1.8684,-.4154;1.7049,1.3862,-1.0773;-.1883,-1.029,-2.5139;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">23</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.06267410</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00219523</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">0.00047031</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">0.00219523</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00047031</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00435233</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">0.00152924</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="2.40599"
                                 y3="0.014659"
                                 z3="-0.193591"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.165971"
                                 y3="0.104852"
                                 z3="-0.060084"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.177575"
                                 y3="-2.144052"
                                 z3="-0.535004"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.180531"
                                 y3="2.010329"
                                 z3="-1.240839"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.108406"
                                 y3="0.040635"
                                 z3="2.133472"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.508203"
                                 y3="0.058692"
                                 z3="-0.946425"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.080598"
                                 y3="0.07967"
                                 z3="-0.357303"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.806353"
                                 y3="0.012728"
                                 z3="-0.446707"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.849109"
                                 y3="-1.509768"
                                 z3="-0.793259"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.931967"
                                 y3="1.901471"
                                 z3="-0.495039"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.008891"
                                 y3="0.085884"
                                 z3="1.52962"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.866411"
                                 y3="-0.009679"
                                 z3="1.668052"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.12335"
                                 y3="-2.009951"
                                 z3="-2.522222"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.395329"
                                 y3="2.191393"
                                 z3="-2.894578"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.018849"
                                 y3="-3.797894"
                                 z3="-0.509338"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.187206"
                                 y3="3.54165"
                                 z3="-0.634023"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.129501"
                                 y3="-1.65471"
                                 z3="1.188573"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.057579"
                                 y3="1.713357"
                                 z3="2.045709"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.168881"
                                 y3="-0.382686"
                                 z3="3.748783"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.943404"
                                 y3="-1.865654"
                                 z3="-0.417591"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.706377"
                                 y3="1.385346"
                                 z3="-1.080356"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.185069"
                                 y3="-1.027488"
                                 z3="-2.514843"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.406,.0147,-.1936;-2.166,.1049,-.0601;-.1776,-2.1441,-.535;-.1805,2.0103,-1.2408;.1084,.0406,2.1335;-.5082,.0587,-.9464;4.0806,.0797,-.3573;-3.8064,.0127,-.4467;1.8491,-1.5098,-.7933;-1.932,1.9015,-.495;2.0089,.0859,1.5296;-1.8664,-.0097,1.6681;-.1234,-2.01,-2.5222;-.3953,2.1914,-2.8946;.0188,-3.7979,-.5093;.1872,3.5417,-.634;.1295,-1.6547,1.1886;.0576,1.7134,2.0457;.1689,-.3827,3.7488;-1.9434,-1.8657,-.4176;1.7064,1.3853,-1.0804;-.1851,-1.0275,-2.5148;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">24</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.06267965</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00229929</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">0.00048363</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">0.00229929</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00048363</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00936991</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">0.00359049</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="2.404244"
                                 y3="0.014536"
                                 z3="-0.196242"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.166733"
                                 y3="0.100932"
                                 z3="-0.057926"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.173615"
                                 y3="-2.141683"
                                 z3="-0.534656"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.182234"
                                 y3="2.00725"
                                 z3="-1.243658"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.107881"
                                 y3="0.043321"
                                 z3="2.134228"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.50102"
                                 y3="0.059877"
                                 z3="-0.937055"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.078907"
                                 y3="0.077279"
                                 z3="-0.355432"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.809189"
                                 y3="0.013656"
                                 z3="-0.437841"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.848533"
                                 y3="-1.512988"
                                 z3="-0.792132"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.934228"
                                 y3="1.898067"
                                 z3="-0.502533"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.003313"
                                 y3="0.089011"
                                 z3="1.526927"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.865491"
                                 y3="-0.010542"
                                 z3="1.669605"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.121465"
                                 y3="-2.004735"
                                 z3="-2.522077"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.39542"
                                 y3="2.188013"
                                 z3="-2.89775"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.017151"
                                 y3="-3.796433"
                                 z3="-0.511751"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.187982"
                                 y3="3.536893"
                                 z3="-0.634114"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.128018"
                                 y3="-1.657765"
                                 z3="1.188577"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.053695"
                                 y3="1.715919"
                                 z3="2.054249"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.170939"
                                 y3="-0.384329"
                                 z3="3.748271"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.943652"
                                 y3="-1.8588"
                                 z3="-0.423145"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.710014"
                                 y3="1.383563"
                                 z3="-1.087415"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.180403"
                                 y3="-1.022258"
                                 z3="-2.515124"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4042,.0145,-.1962;-2.1667,.1009,-.0579;-.1736,-2.1417,-.5347;-.1822,2.0072,-1.2437;.1079,.0433,2.1342;-.501,.0599,-.9371;4.0789,.0773,-.3554;-3.8092,.0137,-.4378;1.8485,-1.513,-.7921;-1.9342,1.8981,-.5025;2.0033,.089,1.5269;-1.8655,-.0105,1.6696;-.1215,-2.0047,-2.5221;-.3954,2.188,-2.8977;.0172,-3.7964,-.5118;.188,3.5369,-.6341;.128,-1.6578,1.1886;.0537,1.7159,2.0542;.1709,-.3843,3.7483;-1.9437,-1.8588,-.4231;1.71,1.3836,-1.0874;-.1804,-1.0223,-2.5151;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">25</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.06269178</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00208429</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">0.00050032</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">0.00208429</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050032</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01509132</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">0.00627619</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="2.402089"
                                 y3="0.013861"
                                 z3="-0.20002"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.168322"
                                 y3="0.093696"
                                 z3="-0.054738"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.16823"
                                 y3="-2.13802"
                                 z3="-0.534134"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.184923"
                                 y3="2.001357"
                                 z3="-1.249834"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.107898"
                                 y3="0.047505"
                                 z3="2.134644"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.48975"
                                 y3="0.062001"
                                 z3="-0.922688"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.077112"
                                 y3="0.07247"
                                 z3="-0.353279"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.813769"
                                 y3="0.012871"
                                 z3="-0.423799"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.84795"
                                 y3="-1.518483"
                                 z3="-0.788017"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.937373"
                                 y3="1.891397"
                                 z3="-0.514652"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="1.994791"
                                 y3="0.095162"
                                 z3="1.5224"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.863885"
                                 y3="-0.011016"
                                 z3="1.672431"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.116076"
                                 y3="-1.991465"
                                 z3="-2.521646"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.395304"
                                 y3="2.181098"
                                 z3="-2.904863"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.011748"
                                 y3="-3.794166"
                                 z3="-0.517094"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.188579"
                                 y3="3.528659"
                                 z3="-0.636471"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.126305"
                                 y3="-1.663622"
                                 z3="1.189011"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.047109"
                                 y3="1.720243"
                                 z3="2.06934"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.174239"
                                 y3="-0.388284"
                                 z3="3.746138"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.94402"
                                 y3="-1.847649"
                                 z3="-0.431629"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.715474"
                                 y3="1.380272"
                                 z3="-1.098458"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.174415"
                                 y3="-1.009104"
                                 z3="-2.509635"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4021,.0139,-.2;-2.1683,.0937,-.0547;-.1682,-2.138,-.5341;-.1849,2.0014,-1.2498;.1079,.0475,2.1346;-.4898,.062,-.9227;4.0771,.0725,-.3533;-3.8138,.0129,-.4238;1.8479,-1.5185,-.788;-1.9374,1.8914,-.5147;1.9948,.0952,1.5224;-1.8639,-.011,1.6724;-.1161,-1.9915,-2.5216;-.3953,2.1811,-2.9049;.0117,-3.7942,-.5171;.1886,3.5287,-.6365;.1263,-1.6636,1.189;.0471,1.7202,2.0693;.1742,-.3883,3.7461;-1.944,-1.8476,-.4316;1.7155,1.3803,-1.0985;-.1744,-1.0091,-2.5096;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">26</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.06271214</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00138864</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">0.00044899</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">0.00138864</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00044899</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00269747</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">0.00092200</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="2.402315"
                                 y3="0.013622"
                                 z3="-0.200016"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.167952"
                                 y3="0.092812"
                                 z3="-0.054579"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.168724"
                                 y3="-2.138571"
                                 z3="-0.533991"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.184824"
                                 y3="2.00232"
                                 z3="-1.249935"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.107831"
                                 y3="0.047821"
                                 z3="2.133605"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.489349"
                                 y3="0.062126"
                                 z3="-0.920699"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.077544"
                                 y3="0.073079"
                                 z3="-0.352558"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.812829"
                                 y3="0.012075"
                                 z3="-0.425843"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.849031"
                                 y3="-1.518363"
                                 z3="-0.788536"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.936386"
                                 y3="1.891174"
                                 z3="-0.513976"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="1.9941"
                                 y3="0.093644"
                                 z3="1.522075"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.863906"
                                 y3="-0.011136"
                                 z3="1.673128"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.116593"
                                 y3="-1.99013"
                                 z3="-2.521585"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.395145"
                                 y3="2.179929"
                                 z3="-2.905246"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.010882"
                                 y3="-3.7947"
                                 z3="-0.517685"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.188165"
                                 y3="3.530366"
                                 z3="-0.638532"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.126719"
                                 y3="-1.664983"
                                 z3="1.189204"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.048324"
                                 y3="1.720828"
                                 z3="2.068782"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.173524"
                                 y3="-0.387976"
                                 z3="3.745097"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.943833"
                                 y3="-1.848666"
                                 z3="-0.430795"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.715443"
                                 y3="1.381348"
                                 z3="-1.097036"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.177112"
                                 y3="-1.007837"
                                 z3="-2.507873"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4023,.0136,-.2;-2.168,.0928,-.0546;-.1687,-2.1386,-.534;-.1848,2.0023,-1.2499;.1078,.0478,2.1336;-.4893,.0621,-.9207;4.0775,.0731,-.3526;-3.8128,.0121,-.4258;1.849,-1.5184,-.7885;-1.9364,1.8912,-.514;1.9941,.0936,1.5221;-1.8639,-.0111,1.6731;-.1166,-1.9901,-2.5216;-.3951,2.1799,-2.9052;.0109,-3.7947,-.5177;.1882,3.5304,-.6385;.1267,-1.665,1.1892;.0483,1.7208,2.0688;.1735,-.388,3.7451;-1.9438,-1.8487,-.4308;1.7154,1.3813,-1.097;-.1771,-1.0078,-2.5079;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">27</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.06272670</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00106073</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">0.00034323</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">0.00106073</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00034323</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00688434</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">0.00226671</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="2.403853"
                                 y3="0.013454"
                                 z3="-0.198395"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="-2.167441"
                                 y3="0.092671"
                                 z3="-0.054236"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.170214"
                                 y3="-2.139316"
                                 z3="-0.53432"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="-0.183499"
                                 y3="2.004016"
                                 z3="-1.248707"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="0.107487"
                                 y3="0.046591"
                                 z3="2.131905"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.491225"
                                 y3="0.062112"
                                 z3="-0.919496"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.07924"
                                 y3="0.074348"
                                 z3="-0.352446"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.810709"
                                 y3="0.011091"
                                 z3="-0.431495"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.850172"
                                 y3="-1.516654"
                                 z3="-0.789873"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.934483"
                                 y3="1.89169"
                                 z3="-0.510412"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="1.99698"
                                 y3="0.090518"
                                 z3="1.523452"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.865393"
                                 y3="-0.011672"
                                 z3="1.674598"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.119673"
                                 y3="-1.989508"
                                 z3="-2.522746"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.393656"
                                 y3="2.17712"
                                 z3="-2.904501"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.010804"
                                 y3="-3.795104"
                                 z3="-0.519168"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.186503"
                                 y3="3.534612"
                                 z3="-0.642203"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.127917"
                                 y3="-1.665779"
                                 z3="1.189794"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.050482"
                                 y3="1.719594"
                                 z3="2.061897"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.171483"
                                 y3="-0.385392"
                                 z3="3.744466"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.943084"
                                 y3="-1.852035"
                                 z3="-0.427338"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.71474"
                                 y3="1.383694"
                                 z3="-1.091313"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.183058"
                                 y3="-1.007269"
                                 z3="-2.506455"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HO16V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">510.69789999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4039,.0135,-.1984;-2.1674,.0927,-.0542;-.1702,-2.1393,-.5343;-.1835,2.004,-1.2487;.1075,.0466,2.1319;-.4912,.0621,-.9195;4.0792,.0743,-.3524;-3.8107,.0111,-.4315;1.8502,-1.5167,-.7899;-1.9345,1.8917,-.5104;1.997,.0905,1.5235;-1.8654,-.0117,1.6746;-.1197,-1.9895,-2.5227;-.3937,2.1771,-2.9045;.0108,-3.7951,-.5192;.1865,3.5346,-.6422;.1279,-1.6658,1.1898;.0505,1.7196,2.0619;.1715,-.3854,3.7445;-1.9431,-1.852,-.4273;1.7147,1.3837,-1.0913;-.1831,-1.0073,-2.5065;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">28</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.06272972</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00076541</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">0.00023095</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">0.00076541</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00023095</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00921482</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">0.00271781</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="adf">
                  <module cmlx:templateRef="adf.runtype">
                     <module cmlx:templateRef="symmetry">
                        <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                        <scalar dataType="xsd:integer" dictRef="a:charge">-6</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">V V V V V O O O O O O O O O O O O O O O O H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="22">50.94396300 50.94396300 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 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">8241.7713 8545.1939 9642.8475</array>
                        <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                        <module cmlx:templateRef="energies">
                           <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                           <list cmlx:templateRef="entropy">
                              <scalar dataType="xsd:double"
                                      dictRef="cc:transl"
                                      units="nonsi2:cal.mol-1.K-1">44.584</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">34.873</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">77.167</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">156.624</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">52.155</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">53.932</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">80.191</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">86.152</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">3433.75</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">492.75</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">4080.84</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">1.698390</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="60">-32.837 -10.632 63.172 76.863 105.495 123.499 130.986 142.955 156.367 158.870 164.905 178.869 186.130 192.750 199.742 207.579 211.742 224.271 227.544 232.058 240.191 243.882 252.386 259.053 276.521 282.000 290.382 324.947 341.267 348.291 351.136 370.329 378.847 393.801 398.443 407.798 416.501 435.826 453.105 488.219 490.980 526.499 530.155 592.642 610.397 637.491 675.500 713.872 734.377 751.398 789.791 820.885 829.348 842.079 857.736 863.509 871.914 880.295 926.457 3514.826</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="22">V V V V V O O O O O O O O O O O O O O O O H</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="3960">0.005 0.002 -0.011 -0.060 -0.041 0.088 0.056 0.110 -0.026 0.007 -0.118 -0.058 -0.016 0.033 -0.011 0.230 0.054 0.413 0.012 -0.042 0.098 -0.109 0.031 0.257 0.037 -0.040 0.031 -0.064 -0.094 -0.197 -0.085 0.020 -0.025 -0.023 0.004 0.074 0.042 0.329 -0.043 0.069 -0.302 -0.089 -0.074 0.091 -0.240 -0.047 -0.078 -0.127 -0.047 -0.113 0.010 -0.057 0.036 0.147 0.028 -0.059 -0.042 -0.023 0.181 -0.141 0.129 0.008 -0.073 0.146 0.329 0.032 -0.053 0.022 -0.083 0.039 0.006 -0.033 0.032 -0.031 0.028 0.003 -0.016 -0.107 -0.035 0.041 0.126 0.009 0.024 -0.123 -0.045 0.021 0.035 0.033 0.050 0.005 0.028 -0.060 0.050 0.058 0.018 0.000 -0.166 0.249 -0.107 0.057 0.010 -0.025 0.072 -0.095 0.016 -0.111 0.207 -0.071 -0.033 -0.038 0.096 0.196 -0.153 0.109 0.009 0.045 -0.036 -0.157 0.062 0.612 0.053 -0.328 0.023 0.020 0.042 -0.038 0.018 -0.114 -0.327 0.067 -0.094 -0.008 0.009 -0.035 -0.104 -0.023 -0.032 0.019 0.053 -0.036 0.047 0.018 0.003 0.155 -0.076 0.069 -0.130 0.103 0.039 0.218 0.019 -0.075 -0.019 0.009 -0.028 -0.127 0.042 -0.133 0.093 0.016 0.002 0.147 -0.093 0.162 -0.139 -0.132 -0.137 0.023 0.093 0.105 0.055 -0.158 0.180 0.197 -0.015 -0.042 -0.003 0.267 -0.109 0.277 -0.003 -0.073 0.065 -0.244 0.046 -0.315 0.019 0.278 -0.079 0.046 0.013 -0.054 0.081 -0.140 -0.305 0.140 0.106 0.116 0.032 -0.048 -0.006 -0.089 -0.064 -0.056 0.035 0.023 -0.001 -0.024 -0.031 0.030 0.054 0.099 -0.022 -0.024 0.006 -0.111 0.030 -0.103 -0.048 -0.162 -0.142 0.266 -0.027 -0.040 -0.007 -0.223 -0.133 -0.386 0.055 -0.044 0.005 0.084 0.153 -0.071 0.000 -0.076 -0.014 0.304 0.335 0.025 -0.031 0.018 0.080 -0.158 -0.182 0.473 -0.030 0.076 -0.029 0.122 0.096 0.006 0.014 0.089 -0.023 -0.013 0.054 -0.052 0.030 -0.035 0.060 -0.022 -0.075 -0.039 0.156 -0.011 0.124 -0.094 0.028 0.033 -0.124 0.089 -0.114 -0.071 -0.109 -0.037 0.112 0.000 -0.007 -0.230 -0.069 -0.257 0.165 0.160 0.135 -0.127 0.055 0.195 0.200 -0.019 0.203 -0.010 0.035 0.149 0.104 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                            dictRef="cc:absortion"
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               <property>
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                               dictRef="a:oldfreq"
                               size="2"
                               units="nonsi:cm-1">-32.837 -10.632</array>
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                               dictRef="a:newfreq"
                               size="2"
                               units="nonsi:cm-1">44.760 27.760</array>
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                               dictRef="a:dipolederivX"
                               size="2"
                               units="nonsi:hartree">-0.047 0.005</array>
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                               dictRef="a:dipolederivY"
                               size="2"
                               units="nonsi:hartree">0.012 -0.012</array>
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                               dictRef="a:dipolederivZ"
                               size="2"
                               units="nonsi:hartree">-0.045 0.028</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="2"
                               units="nonsi2:km.mol-1">4.307 0.948</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="2"
                               units="nonsi:hartree">0.00161585 0.00060357</array>
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                               dictRef="cc:redmass"
                               size="2"
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                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">44.584</scalar>
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                                   units="nonsi2:cal.mol-1.K-1">88.187</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">167.644</scalar>
                        </list>
                        <list cmlx:templateRef="internalEnergy">
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                           <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:kcal.mol-1">53.343</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">55.120</scalar>
                        </list>
                        <list cmlx:templateRef="heat">
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                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">2.981</scalar>
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                                   units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                           <scalar dataType="xsd:double"
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                                   units="nonsi2:cal.mol-1.K-1">84.154</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">90.116</scalar>
                        </list>
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                        x3="-2.167441"
                        y3="0.092671"
                        z3="-0.054236"/>
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                        id="a3"
                        x3="-0.170214"
                        y3="-2.139316"
                        z3="-0.53432"/>
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                        id="a4"
                        x3="-0.183499"
                        y3="2.004016"
                        z3="-1.248707"/>
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                        id="a5"
                        x3="0.107487"
                        y3="0.046591"
                        z3="2.131905"/>
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                        id="a6"
                        x3="-0.491225"
                        y3="0.062112"
                        z3="-0.919496"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.07924"
                        y3="0.074348"
                        z3="-0.352446"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.810709"
                        y3="0.011091"
                        z3="-0.431495"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.850172"
                        y3="-1.516654"
                        z3="-0.789873"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-1.934483"
                        y3="1.89169"
                        z3="-0.510412"/>
                  <atom elementType="O"
                        id="a11"
                        x3="1.99698"
                        y3="0.090518"
                        z3="1.523452"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-1.865393"
                        y3="-0.011672"
                        z3="1.674598"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-0.119673"
                        y3="-1.989508"
                        z3="-2.522746"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-0.393656"
                        y3="2.17712"
                        z3="-2.904501"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.010804"
                        y3="-3.795104"
                        z3="-0.519168"/>
                  <atom elementType="O"
                        id="a16"
                        x3="0.186503"
                        y3="3.534612"
                        z3="-0.642203"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.127917"
                        y3="-1.665779"
                        z3="1.189794"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.050482"
                        y3="1.719594"
                        z3="2.061897"/>
                  <atom elementType="O"
                        id="a19"
                        x3="0.171483"
                        y3="-0.385392"
                        z3="3.744466"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-1.943084"
                        y3="-1.852035"
                        z3="-0.427338"/>
                  <atom elementType="O"
                        id="a21"
                        x3="1.71474"
                        y3="1.383694"
                        z3="-1.091313"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.183058"
                        y3="-1.007269"
                        z3="-2.506455"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="HO16V5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">510.69789999999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/H2O.15O.5V/h1H2;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO16V5/c1-17-9-18(2,3)12-19(4,5,10-17)14-21(8,13-18)15-20(6,7,11-17)16-21/h2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21;1;2;4;5;3/rA:22nVVVVVOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4039,.0135,-.1984;-2.1674,.0927,-.0542;-.1702,-2.1393,-.5343;-.1835,2.004,-1.2487;.1075,.0466,2.1319;-.4912,.0621,-.9195;4.0792,.0743,-.3524;-3.8107,.0111,-.4315;1.8502,-1.5167,-.7899;-1.9345,1.8917,-.5104;1.997,.0905,1.5235;-1.8654,-.0117,1.6746;-.1197,-1.9895,-2.5227;-.3937,2.1771,-2.9045;.0108,-3.7951,-.5192;.1865,3.5346,-.6422;.1279,-1.6658,1.1898;.0505,1.7196,2.0619;.1715,-.3854,3.7445;-1.9431,-1.852,-.4273;1.7147,1.3837,-1.0913;-.1831,-1.0073,-2.5065;/R:/0/N:7,13,15,18,19,14,16,8,9,11,21,17,20,12,6,10,1,3,5,4,2/E:(4,5)(6,7)(15,16)/CRV:1.1,3.1,4.1,5.1,6.1,7.1,8.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-5.060 -4.881 -4.789 -4.698 -4.668 -4.633 -4.520 -4.431 -4.343 -4.234 -1.574 -1.476 -1.306 -1.265 -1.194 -1.081 -1.042 -0.906 -0.879 -0.785</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">0.00000000033046</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00015791259388</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00008258912137</scalar>
               </module>
               <module cmlx:templateRef="mulliken" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">V V V V V O O O O O O O O O O O O O O O O H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">1.7394 1.7416 1.7548 1.7087 1.6074 -1.0338 -0.9435 -0.9128 -0.9228 -0.9690 -0.9691 -0.9292 -0.9230 -0.9101 -0.8692 -0.9080 -0.9250 -0.8173 -0.8896 -0.9273 -0.9822 0.2798</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="22">1.9793 1.9995 2.0335 2.0478 2.0524 1.9422 1.9534 1.9526 1.9501 1.9402 1.9432 1.9468 1.8789 1.9518 1.9581 1.9507 1.9406 1.9594 1.9566 1.9432 1.9428 0.5898</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="22">6.2181 6.1986 6.1704 6.1973 6.2393 5.0601 4.9693 4.9399 4.9485 5.0035 5.0016 4.9579 5.0166 4.9375 4.8895 4.9371 4.9608 4.8349 4.9115 4.9587 5.0171 0.1305</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="22">3.0632 3.0603 3.0414 3.0462 3.1008 0.0315 0.0207 0.0204 0.0242 0.0253 0.0243 0.0245 0.0274 0.0208 0.0216 0.0203 0.0236 0.0229 0.0215 0.0254 0.0223 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="22">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="22">V V V V V O O O O O O O O O O O O O O O O H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="22">1.982588 2.000699 2.056045 2.023259 2.013094 -1.016799 -1.056331 -1.025677 -1.023862 -1.052056 -1.048973 -1.016513 -0.735874 -1.021630 -0.972994 -1.015692 -1.033713 -0.967463 -1.000007 -1.022979 -1.061648 -0.003476</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="22">1.581120 1.594383 1.666778 1.630286 1.645085 -0.599534 -0.980081 -0.952782 -0.891710 -0.932754 -0.908226 -0.890956 -0.981903 -0.943971 -0.887336 -0.946674 -0.858950 -0.869077 -0.912870 -0.914410 -0.907012 0.260593</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="22">1.629922 1.637122 1.739714 1.707705 1.697614 -0.719476 -0.945083 -0.917192 -0.923988 -0.982935 -0.960915 -0.902512 -0.968105 -0.946689 -0.844208 -0.920221 -0.968007 -0.874768 -0.877719 -0.956557 -0.966264 0.262562</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.17137115 -1.31468751 2.76374478</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">3.06529877</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.06546297 0.05455040 -4.19816859 -11.20849614 3.65137041 19.27395911</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-116.8742</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">171.6405</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-12.6003</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-177.4658</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-56.8868</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-192.1867</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep09-2020 17:23:15  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep09-2020 17:23:16  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep09-2020 17:23:16  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep09-2020 17:23:16  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Vanadium (TZP, 2p frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep09-2020 17:23:17  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep09-2020 17:23:17  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">Sep09-2020 17:23:18  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">-6.98014881</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.02925306</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.04738147</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.05310152</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.05756397</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.05815920</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.05923315</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.06051836</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.06089775</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.06156751</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.06188970</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.06214765</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.06226282</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.06238450</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.06250986</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.06258797</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.06260313</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.06265200</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.06266670</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.06267148</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.06268992</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.06269151</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.06267410</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.06267965</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.06269178</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.06271214</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.06272670</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.06272972</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
