<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:a="http://www.iochem-bd.org/dictionary/adf/"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="adf.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">ADF</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">2019</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2019-04-25</scalar>
               </parameter>
               <parameter dictRef="cc:programFlavour">
                  <scalar dataType="xsd:string">x86_64_linux_intel / intelmpi</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:string">Mar05-2024 07:38:00</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Arsenic (TZP, 3p frozen)</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:runtype">
                  <scalar dataType="xsd:string">GEOMETRY OPTIMIZATION</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.0">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.1">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.2">TZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.5258"
                        y3="2.7760"
                        z3="1.7550"/>
                  <atom elementType="Mo"
                        id="a2"
                        x3="0.8414"
                        y3="-3.2897"
                        z3="-0.0843"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.2112"
                        y3="1.3155"
                        z3="-0.0147"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="0.8713"
                        y3="2.6129"
                        z3="-0.5494"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.1264"
                        y3="-3.6711"
                        z3="1.5912"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.3761"
                        y3="-0.8629"
                        z3="1.4058"/>
                  <atom elementType="O" id="a7" x3="1.4665" y3="4.0171" z3="0.2810"/>
                  <atom elementType="Mo"
                        id="a8"
                        x3="-2.2677"
                        y3="-1.2992"
                        z3="-0.4241"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-3.8225"
                        y3="3.1771"
                        z3="-0.6561"/>
                  <atom elementType="Mo"
                        id="a10"
                        x3="-2.4836"
                        y3="2.3293"
                        z3="0.0720"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.2329"
                        y3="-0.6329"
                        z3="0.4018"/>
                  <atom elementType="Mo"
                        id="a12"
                        x3="2.7627"
                        y3="-0.4748"
                        z3="-0.5076"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-0.9605"
                        y3="-2.7994"
                        z3="-0.3550"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.9190"
                        y3="-4.8198"
                        z3="-0.9168"/>
                  <atom elementType="As"
                        id="a15"
                        x3="-0.0256"
                        y3="-0.0402"
                        z3="1.4180"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-1.0266"
                        y3="3.1595"
                        z3="-0.8423"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-3.0118"
                        y3="0.5280"
                        z3="-0.1417"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.9701"
                        y3="-0.9397"
                        z3="0.5398"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-3.7380"
                        y3="-2.2074"
                        z3="-0.2837"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-1.9490"
                        y3="-0.9971"
                        z3="-2.1094"/>
                  <atom elementType="O"
                        id="a21"
                        x3="2.3277"
                        y3="-2.3908"
                        z3="-0.8756"/>
                  <atom elementType="O"
                        id="a22"
                        x3="1.3069"
                        y3="2.7389"
                        z3="-2.2287"/>
                  <atom elementType="O"
                        id="a23"
                        x3="0.4727"
                        y3="0.2916"
                        z3="2.7911"/>
                  <atom elementType="O"
                        id="a24"
                        x3="3.1795"
                        y3="-0.1416"
                        z3="-2.1649"/>
                  <atom elementType="O"
                        id="a25"
                        x3="-0.3656"
                        y3="1.2301"
                        z3="0.4937"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
               </bondArray>
               <formula concise="AsMo5O19"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">858.6102000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/AsO4.5Mo.15O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;3*+1;;;;;;;;;;;;;;;/rAsMo5O19/c7-1-18-4(12,13)21-2(8,9)23-5(14,15,19-1)25-6(16,17,20-1)24-3(10,11)22-4">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;12;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1MoOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.5258,2.776,1.755;.8414,-3.2897,-.0843;2.2112,1.3155,-.0147;.8713,2.6129,-.5494;1.1264,-3.6711,1.5912;-1.3761,-.8629,1.4058;1.4665,4.0171,.281;-2.2677,-1.2992,-.4241;-3.8225,3.1771,-.6561;-2.4836,2.3293,.072;4.2329,-.6329,.4018;2.7627,-.4748,-.5076;-.9605,-2.7994,-.355;.919,-4.8198,-.9168;-.0256,-.0402,1.418;-1.0266,3.1595,-.8423;-3.0118,.528,-.1417;.9701,-.9397,.5398;-3.738,-2.2074,-.2837;-1.949,-.9971,-2.1094;2.3277,-2.3908,-.8756;1.3069,2.7389,-2.2287;.4727,.2916,2.7911;3.1795,-.1416,-2.1649;-.3656,1.2301,.4937;/R:/0/N:15,2,10,8,12,4,23,5,14,1,9,19,20,11,24,7,22,6,18,25,13,17,21,16,3/E:(2,3)(5,6)(8,9,10,11)(12,13)(14,15,16,17)(19,20)(21,22)(23,24)/CRV:1.4,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2739" startLine="2737">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2743" startLine="2741">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2752" startLine="2745">
                     <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
                     <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">1.93000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">78.39000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar05-2024 07:37:58</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="Mo" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.Mo</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar05-2024 07:37:57</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Molybdenum</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">3d</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="As" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.As</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar05-2024 07:37:55</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Arsenic</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">3p</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">1</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.58389006</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.35324037</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">0.06748940</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">0.35324037</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06748940</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30000171</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">0.05261055</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.560663"
                                 y3="2.840747"
                                 z3="1.710036"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.859713"
                                 y3="-3.31353"
                                 z3="-0.115727"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.196343"
                                 y3="1.305502"
                                 z3="-0.028465"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.864242"
                                 y3="2.619755"
                                 z3="-0.568134"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.170481"
                                 y3="-3.731483"
                                 z3="1.546681"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.49943"
                                 y3="-0.938885"
                                 z3="1.490252"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.473947"
                                 y3="4.035618"
                                 z3="0.231232"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.258401"
                                 y3="-1.294299"
                                 z3="-0.397073"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.833626"
                                 y3="3.178449"
                                 z3="-0.726584"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.498248"
                                 y3="2.357325"
                                 z3="0.037605"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.258995"
                                 y3="-0.635871"
                                 z3="0.343824"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="2.766255"
                                 y3="-0.484757"
                                 z3="-0.52922"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.944922"
                                 y3="-2.797147"
                                 z3="-0.34773"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.911712"
                                 y3="-4.82464"
                                 z3="-0.984637"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="-0.045465"
                                 y3="-0.053374"
                                 z3="1.537863"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.031477"
                                 y3="3.172277"
                                 z3="-0.878297"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.005125"
                                 y3="0.541712"
                                 z3="-0.140064"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.021496"
                                 y3="-0.991611"
                                 z3="0.56759"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.734972"
                                 y3="-2.202038"
                                 z3="-0.347631"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.86352"
                                 y3="-0.949868"
                                 z3="-2.058409"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.336521"
                                 y3="-2.400982"
                                 z3="-0.913652"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.297461"
                                 y3="2.70462"
                                 z3="-2.250774"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.500557"
                                 y3="0.312198"
                                 z3="3.091084"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.139737"
                                 y3="-0.132801"
                                 z3="-2.193068"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.386334"
                                 y3="1.292709"
                                 z3="0.518311"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo5O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">858.6102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.5Mo.15O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;3*+1;;;;;;;;;;;;;;;/rAsMo5O19/c7-1-18-4(12,13)21-2(8,9)23-5(14,15,19-1)25-6(16,17,20-1)24-3(10,11)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;12;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1MoOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.5607,2.8407,1.71;.8597,-3.3135,-.1157;2.1963,1.3055,-.0285;.8642,2.6198,-.5681;1.1705,-3.7315,1.5467;-1.4994,-.9389,1.4903;1.4739,4.0356,.2312;-2.2584,-1.2943,-.3971;-3.8336,3.1784,-.7266;-2.4982,2.3573,.0376;4.259,-.6359,.3438;2.7663,-.4848,-.5292;-.9449,-2.7971,-.3477;.9117,-4.8246,-.9846;-.0455,-.0534,1.5379;-1.0315,3.1723,-.8783;-3.0051,.5417,-.1401;1.0215,-.9916,.5676;-3.735,-2.202,-.3476;-1.8635,-.9499,-2.0584;2.3365,-2.401,-.9137;1.2975,2.7046,-2.2508;.5006,.3122,3.0911;3.1397,-.1328,-2.1931;-.3863,1.2927,.5183;/R:/0/N:15,2,10,8,12,4,23,5,14,1,9,19,20,11,24,7,22,6,18,25,13,17,21,16,3/E:(2,3)(5,6)(8,9,10,11)(12,13)(14,15,16,17)(19,20)(21,22)(23,24)/CRV:1.4,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1</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">-7.65605623</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08366274</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">0.01482731</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">0.08366274</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01482731</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02730159</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">0.00931413</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.571696"
                                 y3="2.858397"
                                 z3="1.702617"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.861551"
                                 y3="-3.317474"
                                 z3="-0.121922"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.19108"
                                 y3="1.30236"
                                 z3="-0.022463"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.862735"
                                 y3="2.615608"
                                 z3="-0.57321"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.177105"
                                 y3="-3.752272"
                                 z3="1.535211"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.51295"
                                 y3="-0.948232"
                                 z3="1.507805"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.477211"
                                 y3="4.035625"
                                 z3="0.213919"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.25325"
                                 y3="-1.289157"
                                 z3="-0.391417"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.836492"
                                 y3="3.17569"
                                 z3="-0.740512"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.502417"
                                 y3="2.36229"
                                 z3="0.034185"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.2641"
                                 y3="-0.63146"
                                 z3="0.33668"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="2.766217"
                                 y3="-0.484383"
                                 z3="-0.527273"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.940188"
                                 y3="-2.794285"
                                 z3="-0.343334"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.908345"
                                 y3="-4.820787"
                                 z3="-1.004335"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="-0.039633"
                                 y3="-0.051321"
                                 z3="1.565165"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.03291"
                                 y3="3.168127"
                                 z3="-0.885795"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.003933"
                                 y3="0.546551"
                                 z3="-0.132374"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.036105"
                                 y3="-1.007432"
                                 z3="0.581542"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.729356"
                                 y3="-2.197596"
                                 z3="-0.356218"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.845944"
                                 y3="-0.93647"
                                 z3="-2.04876"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.336194"
                                 y3="-2.399271"
                                 z3="-0.917722"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.293022"
                                 y3="2.688776"
                                 z3="-2.256901"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.492947"
                                 y3="0.305111"
                                 z3="3.103339"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.130777"
                                 y3="-0.128138"
                                 z3="-2.191949"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.393345"
                                 y3="1.309365"
                                 z3="0.528733"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo5O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">858.6102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.5Mo.15O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;3*+1;;;;;;;;;;;;;;;/rAsMo5O19/c7-1-18-4(12,13)21-2(8,9)23-5(14,15,19-1)25-6(16,17,20-1)24-3(10,11)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;12;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1MoOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.5717,2.8584,1.7026;.8616,-3.3175,-.1219;2.1911,1.3024,-.0225;.8627,2.6156,-.5732;1.1771,-3.7523,1.5352;-1.513,-.9482,1.5078;1.4772,4.0356,.2139;-2.2532,-1.2892,-.3914;-3.8365,3.1757,-.7405;-2.5024,2.3623,.0342;4.2641,-.6315,.3367;2.7662,-.4844,-.5273;-.9402,-2.7943,-.3433;.9083,-4.8208,-1.0043;-.0396,-.0513,1.5652;-1.0329,3.1681,-.8858;-3.0039,.5466,-.1324;1.0361,-1.0074,.5815;-3.7294,-2.1976,-.3562;-1.8459,-.9365,-2.0488;2.3362,-2.3993,-.9177;1.293,2.6888,-2.2569;.4929,.3051,3.1033;3.1308,-.1281,-2.1919;-.3933,1.3094,.5287;/R:/0/N:15,2,10,8,12,4,23,5,14,1,9,19,20,11,24,7,22,6,18,25,13,17,21,16,3/E:(2,3)(5,6)(8,9,10,11)(12,13)(14,15,16,17)(19,20)(21,22)(23,24)/CRV:1.4,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1</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">-7.65873298</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03734394</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">0.00697135</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">0.03734394</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00697135</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02583514</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">0.00955577</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.584186"
                                 y3="2.874814"
                                 z3="1.699191"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.860816"
                                 y3="-3.319032"
                                 z3="-0.128372"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.182784"
                                 y3="1.297657"
                                 z3="-0.010296"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.860198"
                                 y3="2.606988"
                                 z3="-0.580151"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.177886"
                                 y3="-3.77648"
                                 z3="1.522994"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.514802"
                                 y3="-0.950686"
                                 z3="1.516154"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.479227"
                                 y3="4.033291"
                                 z3="0.192466"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.247515"
                                 y3="-1.281806"
                                 z3="-0.390466"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.839997"
                                 y3="3.171267"
                                 z3="-0.751012"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.50692"
                                 y3="2.364953"
                                 z3="0.034589"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.267994"
                                 y3="-0.625096"
                                 z3="0.337304"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="2.766135"
                                 y3="-0.482933"
                                 z3="-0.521407"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.936801"
                                 y3="-2.790393"
                                 z3="-0.340328"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.904373"
                                 y3="-4.813163"
                                 z3="-1.027976"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="-0.027083"
                                 y3="-0.045384"
                                 z3="1.5876"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.035968"
                                 y3="3.15994"
                                 z3="-0.893473"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.005493"
                                 y3="0.550767"
                                 z3="-0.120982"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.050705"
                                 y3="-1.023364"
                                 z3="0.59757"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.722344"
                                 y3="-2.192349"
                                 z3="-0.364166"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.832297"
                                 y3="-0.920932"
                                 z3="-2.044485"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.336339"
                                 y3="-2.396555"
                                 z3="-0.918934"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.286682"
                                 y3="2.662941"
                                 z3="-2.265988"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.492741"
                                 y3="0.303028"
                                 z3="3.112867"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.123965"
                                 y3="-0.122363"
                                 z3="-2.187272"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.401162"
                                 y3="1.324516"
                                 z3="0.539584"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo5O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">858.6102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.5Mo.15O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;3*+1;;;;;;;;;;;;;;;/rAsMo5O19/c7-1-18-4(12,13)21-2(8,9)23-5(14,15,19-1)25-6(16,17,20-1)24-3(10,11)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;12;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1MoOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.5842,2.8748,1.6992;.8608,-3.319,-.1284;2.1828,1.2977,-.0103;.8602,2.607,-.5802;1.1779,-3.7765,1.523;-1.5148,-.9507,1.5162;1.4792,4.0333,.1925;-2.2475,-1.2818,-.3905;-3.84,3.1713,-.751;-2.5069,2.365,.0346;4.268,-.6251,.3373;2.7661,-.4829,-.5214;-.9368,-2.7904,-.3403;.9044,-4.8132,-1.028;-.0271,-.0454,1.5876;-1.036,3.1599,-.8935;-3.0055,.5508,-.121;1.0507,-1.0234,.5976;-3.7223,-2.1923,-.3642;-1.8323,-.9209,-2.0445;2.3363,-2.3966,-.9189;1.2867,2.6629,-2.266;.4927,.303,3.1129;3.124,-.1224,-2.1873;-.4012,1.3245,.5396;/R:/0/N:15,2,10,8,12,4,23,5,14,1,9,19,20,11,24,7,22,6,18,25,13,17,21,16,3/E:(2,3)(5,6)(8,9,10,11)(12,13)(14,15,16,17)(19,20)(21,22)(23,24)/CRV:1.4,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1</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">-7.65949147</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00730282</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">0.00170388</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">0.00730282</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00170388</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02247477</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">0.00651066</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.591011"
                                 y3="2.880054"
                                 z3="1.700549"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.858293"
                                 y3="-3.317542"
                                 z3="-0.132262"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.174114"
                                 y3="1.293123"
                                 z3="0.001562"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.858214"
                                 y3="2.601064"
                                 z3="-0.584646"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.171619"
                                 y3="-3.791259"
                                 z3="1.515426"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.504792"
                                 y3="-0.945681"
                                 z3="1.510498"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.478814"
                                 y3="4.032084"
                                 z3="0.177742"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.2475"
                                 y3="-1.278211"
                                 z3="-0.394209"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.840404"
                                 y3="3.168181"
                                 z3="-0.753261"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.508953"
                                 y3="2.364086"
                                 z3="0.037853"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.269506"
                                 y3="-0.619918"
                                 z3="0.344882"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="2.767823"
                                 y3="-0.482082"
                                 z3="-0.514767"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.937943"
                                 y3="-2.788293"
                                 z3="-0.339497"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.903061"
                                 y3="-4.804285"
                                 z3="-1.044445"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="-0.015168"
                                 y3="-0.039341"
                                 z3="1.59194"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.038749"
                                 y3="3.154196"
                                 z3="-0.897235"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.010124"
                                 y3="0.551034"
                                 z3="-0.111384"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.058572"
                                 y3="-1.031359"
                                 z3="0.607184"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.720877"
                                 y3="-2.190875"
                                 z3="-0.367879"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.831727"
                                 y3="-0.912625"
                                 z3="-2.046629"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.338746"
                                 y3="-2.395016"
                                 z3="-0.916193"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.283085"
                                 y3="2.640466"
                                 z3="-2.271288"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.502943"
                                 y3="0.310204"
                                 z3="3.117771"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.122805"
                                 y3="-0.118744"
                                 z3="-2.180776"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.405069"
                                 y3="1.330363"
                                 z3="0.544073"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo5O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">858.6102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.5Mo.15O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;3*+1;;;;;;;;;;;;;;;/rAsMo5O19/c7-1-18-4(12,13)21-2(8,9)23-5(14,15,19-1)25-6(16,17,20-1)24-3(10,11)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;12;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1MoOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.591,2.8801,1.7005;.8583,-3.3175,-.1323;2.1741,1.2931,.0016;.8582,2.6011,-.5846;1.1716,-3.7913,1.5154;-1.5048,-.9457,1.5105;1.4788,4.0321,.1777;-2.2475,-1.2782,-.3942;-3.8404,3.1682,-.7533;-2.509,2.3641,.0379;4.2695,-.6199,.3449;2.7678,-.4821,-.5148;-.9379,-2.7883,-.3395;.9031,-4.8043,-1.0444;-.0152,-.0393,1.5919;-1.0387,3.1542,-.8972;-3.0101,.551,-.1114;1.0586,-1.0314,.6072;-3.7209,-2.1909,-.3679;-1.8317,-.9126,-2.0466;2.3387,-2.395,-.9162;1.2831,2.6405,-2.2713;.5029,.3102,3.1178;3.1228,-.1187,-2.1808;-.4051,1.3304,.5441;/R:/0/N:15,2,10,8,12,4,23,5,14,1,9,19,20,11,24,7,22,6,18,25,13,17,21,16,3/E:(2,3)(5,6)(8,9,10,11)(12,13)(14,15,16,17)(19,20)(21,22)(23,24)/CRV:1.4,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1</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">-7.65973150</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00359379</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">0.00109528</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">0.00359379</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00109528</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01415606</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">0.00518616</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.595514"
                                 y3="2.881801"
                                 z3="1.700077"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.855583"
                                 y3="-3.314851"
                                 z3="-0.135205"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.167764"
                                 y3="1.289741"
                                 z3="0.013466"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.858373"
                                 y3="2.598442"
                                 z3="-0.585988"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.166006"
                                 y3="-3.802186"
                                 z3="1.509028"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.495285"
                                 y3="-0.94054"
                                 z3="1.504636"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.479303"
                                 y3="4.033669"
                                 z3="0.168753"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.252568"
                                 y3="-1.278767"
                                 z3="-0.395887"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.837384"
                                 y3="3.165118"
                                 z3="-0.757334"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.508867"
                                 y3="2.361355"
                                 z3="0.039066"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.27233"
                                 y3="-0.615742"
                                 z3="0.349472"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="2.770071"
                                 y3="-0.481098"
                                 z3="-0.509959"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.94206"
                                 y3="-2.788102"
                                 z3="-0.336889"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.902274"
                                 y3="-4.794628"
                                 z3="-1.058601"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="-0.006617"
                                 y3="-0.034895"
                                 z3="1.591094"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.039109"
                                 y3="3.150603"
                                 z3="-0.899458"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.016088"
                                 y3="0.548615"
                                 z3="-0.103178"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.064407"
                                 y3="-1.036353"
                                 z3="0.615033"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.724975"
                                 y3="-2.193221"
                                 z3="-0.368287"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.838143"
                                 y3="-0.911028"
                                 z3="-2.047553"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.341429"
                                 y3="-2.393272"
                                 z3="-0.913358"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.284951"
                                 y3="2.626601"
                                 z3="-2.271969"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.51292"
                                 y3="0.319984"
                                 z3="3.117866"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.123141"
                                 y3="-0.114272"
                                 z3="-2.175607"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.406662"
                                 y3="1.332648"
                                 z3="0.545793"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo5O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">858.6102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.5Mo.15O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;3*+1;;;;;;;;;;;;;;;/rAsMo5O19/c7-1-18-4(12,13)21-2(8,9)23-5(14,15,19-1)25-6(16,17,20-1)24-3(10,11)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;12;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1MoOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.5955,2.8818,1.7001;.8556,-3.3149,-.1352;2.1678,1.2897,.0135;.8584,2.5984,-.586;1.166,-3.8022,1.509;-1.4953,-.9405,1.5046;1.4793,4.0337,.1688;-2.2526,-1.2788,-.3959;-3.8374,3.1651,-.7573;-2.5089,2.3614,.0391;4.2723,-.6157,.3495;2.7701,-.4811,-.51;-.9421,-2.7881,-.3369;.9023,-4.7946,-1.0586;-.0066,-.0349,1.5911;-1.0391,3.1506,-.8995;-3.0161,.5486,-.1032;1.0644,-1.0364,.615;-3.725,-2.1932,-.3683;-1.8381,-.911,-2.0476;2.3414,-2.3933,-.9134;1.285,2.6266,-2.272;.5129,.32,3.1179;3.1231,-.1143,-2.1756;-.4067,1.3326,.5458;/R:/0/N:15,2,10,8,12,4,23,5,14,1,9,19,20,11,24,7,22,6,18,25,13,17,21,16,3/E:(2,3)(5,6)(8,9,10,11)(12,13)(14,15,16,17)(19,20)(21,22)(23,24)/CRV:1.4,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1</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">-7.65986510</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00160612</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">0.00056872</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">0.00160612</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00056872</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01058834</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">0.00404509</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.596758"
                                 y3="2.882523"
                                 z3="1.695929"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="0.853832"
                                 y3="-3.311583"
                                 z3="-0.136953"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.167364"
                                 y3="1.289476"
                                 z3="0.020991"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.861212"
                                 y3="2.59994"
                                 z3="-0.584292"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.165282"
                                 y3="-3.808771"
                                 z3="1.503763"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.49329"
                                 y3="-0.939255"
                                 z3="1.504835"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.482448"
                                 y3="4.03721"
                                 z3="0.166676"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.260717"
                                 y3="-1.283015"
                                 z3="-0.3931"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.831357"
                                 y3="3.16139"
                                 z3="-0.764943"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.506278"
                                 y3="2.357611"
                                 z3="0.036883"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.276779"
                                 y3="-0.613186"
                                 z3="0.346973"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="2.772219"
                                 y3="-0.479719"
                                 z3="-0.50857"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.947222"
                                 y3="-2.789282"
                                 z3="-0.332331"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.901152"
                                 y3="-4.785618"
                                 z3="-1.069189"/>
                           <atom elementType="As"
                                 id="a15"
                                 x3="-0.005689"
                                 y3="-0.034114"
                                 z3="1.590193"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.03602"
                                 y3="3.150068"
                                 z3="-0.89988"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.020859"
                                 y3="0.544587"
                                 z3="-0.09831"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.067974"
                                 y3="-1.038169"
                                 z3="0.621451"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.733025"
                                 y3="-2.198158"
                                 z3="-0.365931"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.847343"
                                 y3="-0.915799"
                                 z3="-2.044885"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.343475"
                                 y3="-2.390721"
                                 z3="-0.911672"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.291117"
                                 y3="2.623492"
                                 z3="-2.269679"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.514523"
                                 y3="0.326807"
                                 z3="3.115086"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="3.122174"
                                 y3="-0.108273"
                                 z3="-2.173605"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.405716"
                                 y3="1.332183"
                                 z3="0.545568"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="AsMo5O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">858.6102000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsO4.5Mo.15O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;3*+1;;;;;;;;;;;;;;;/rAsMo5O19/c7-1-18-4(12,13)21-2(8,9)23-5(14,15,19-1)25-6(16,17,20-1)24-3(10,11)22-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;12;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1MoOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.5968,2.8825,1.6959;.8538,-3.3116,-.137;2.1674,1.2895,.021;.8612,2.5999,-.5843;1.1653,-3.8088,1.5038;-1.4933,-.9393,1.5048;1.4824,4.0372,.1667;-2.2607,-1.283,-.3931;-3.8314,3.1614,-.7649;-2.5063,2.3576,.0369;4.2768,-.6132,.347;2.7722,-.4797,-.5086;-.9472,-2.7893,-.3323;.9012,-4.7856,-1.0692;-.0057,-.0341,1.5902;-1.036,3.1501,-.8999;-3.0209,.5446,-.0983;1.068,-1.0382,.6215;-3.733,-2.1982,-.3659;-1.8473,-.9158,-2.0449;2.3435,-2.3907,-.9117;1.2911,2.6235,-2.2697;.5145,.3268,3.1151;3.1222,-.1083,-2.1736;-.4057,1.3322,.5456;/R:/0/N:15,2,10,8,12,4,23,5,14,1,9,19,20,11,24,7,22,6,18,25,13,17,21,16,3/E:(2,3)(5,6)(8,9,10,11)(12,13)(14,15,16,17)(19,20)(21,22)(23,24)/CRV:1.4,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1</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>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.65990078</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00093008</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">0.00036091</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">0.00093008</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00036091</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00679039</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">0.00291440</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">-3</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O Mo O Mo O O O Mo O Mo O Mo O O As O O O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="25">15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 15.99491400 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 15.99491400 74.92159600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">14016.8310 19950.7672 28146.7871</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">46.161</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">37.307</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">110.042</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">193.510</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">55.447</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">57.225</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">95.661</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">101.622</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">3216.85</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">463.40</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">3811.86</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">1.679336</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="69">-53.654 18.470 25.915 35.120 36.606 52.828 75.256 77.559 84.039 85.806 102.168 132.998 140.946 144.416 159.626 163.634 171.604 175.626 177.955 186.798 190.947 191.758 196.228 209.560 211.501 222.310 228.999 234.441 241.294 255.842 267.863 284.920 291.587 292.387 298.760 319.049 325.908 330.758 331.184 339.266 350.967 358.930 376.683 406.637 417.998 461.906 464.414 481.886 489.261 511.390 577.629 653.711 669.985 685.692 712.564 738.178 739.649 769.159 874.030 875.097 882.572 883.568 885.509 894.197 913.475 913.648 926.764 927.820 934.260</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="25">O Mo O Mo O O O Mo O Mo O Mo O O As O O O O O O O O O O</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="5175">0.214 -0.071 0.033 0.013 -0.028 -0.008 -0.017 0.004 0.012 -0.010 -0.002 -0.030 -0.076 -0.133 -0.020 0.023 -0.048 0.005 -0.086 -0.045 0.118 -0.037 0.049 0.000 0.007 0.021 0.132 0.041 -0.038 0.015 0.072 0.061 -0.063 0.008 0.004 0.043 0.089 0.125 -0.104 -0.006 0.013 -0.075 -0.011 0.009 -0.029 -0.008 0.015 -0.032 -0.117 -0.021 0.080 0.225 -0.089 0.361 0.032 -0.057 0.047 -0.122 0.059 -0.019 0.020 0.002 0.057 0.079 0.118 -0.004 -0.211 0.416 -0.057 -0.100 -0.010 0.016 -0.063 -0.312 -0.472 0.053 0.145 -0.022 0.001 0.087 -0.112 0.007 -0.003 0.025 -0.030 -0.092 -0.087 -0.069 -0.035 -0.138 0.031 -0.043 0.030 -0.026 -0.009 -0.250 -0.089 0.020 0.059 -0.035 -0.033 0.004 -0.023 0.003 0.018 -0.029 -0.026 0.388 0.128 0.009 0.119 0.003 0.102 -0.131 0.001 0.153 -0.216 0.019 -0.027 -0.006 -0.040 -0.110 -0.093 -0.073 0.001 0.194 -0.007 0.002 -0.068 -0.056 -0.028 0.200 -0.298 0.077 0.016 0.096 0.057 -0.003 -0.072 -0.263 -0.098 0.073 -0.051 -0.018 0.444 0.041 0.190 -0.011 -0.008 0.030 0.055 -0.047 0.160 0.015 -0.019 0.064 -0.013 -0.008 -0.089 -0.068 -0.068 -0.086 -0.213 0.076 0.136 0.016 -0.058 -0.076 0.032 -0.008 -0.284 0.086 0.102 -0.122 -0.101 0.074 0.252 -0.053 0.030 0.128 0.056 0.093 -0.026 0.023 -0.027 0.013 0.081 0.082 -0.219 0.070 -0.083 0.167 -0.001 -0.028 0.019 -0.089 -0.009 0.064 -0.030 0.032 0.050 0.046 0.007 0.042 0.105 0.065 -0.353 0.217 0.322 -0.037 0.110 -0.085 0.173 -0.245 -0.227 -0.131 -0.067 -0.084 0.054 -0.048 -0.131 -0.025 0.006 0.013 0.078 -0.048 0.127 -0.061 0.024 0.036 0.041 0.038 0.001 -0.004 0.034 0.008 0.055 -0.284 0.171 0.140 0.064 -0.107 -0.073 -0.026 -0.005 0.127 -0.080 -0.011 -0.044 0.031 -0.068 -0.117 0.008 -0.004 -0.015 0.143 0.138 -0.193 0.037 -0.002 -0.033 0.091 0.133 -0.341 0.102 -0.054 0.187 0.016 -0.049 -0.014 0.025 -0.054 -0.020 -0.001 -0.016 0.122 0.022 0.034 -0.100 -0.031 -0.079 0.224 -0.446 0.025 -0.132 0.186 -0.091 0.189 0.073 0.101 0.064 0.032 -0.171 0.009 -0.199 -0.062 -0.093 0.019 0.042 0.113 0.048 -0.354 0.199 0.007 0.032 0.054 0.011 0.018 -0.069 0.018 0.055 -0.023 0.017 0.091 0.069 -0.069 0.077 -0.096 0.178 0.033 -0.108 -0.061 -0.082 -0.093 0.020 0.148 0.271 0.050 0.009 0.083 -0.043 -0.011 0.134 0.027 0.004 0.013 -0.017 -0.022 0.039 0.024 -0.002 0.107 -0.046 0.017 -0.073 0.024 0.223 0.206 0.108 0.024 -0.333 -0.044 0.023 -0.072 -0.080 -0.040 0.182 -0.233 -0.374 -0.204 0.011 0.003 0.016 -0.137 -0.016 -0.062 -0.056 0.021 -0.071 0.169 -0.041 0.032 0.024 0.010 -0.105 -0.133 -0.016 -0.023 0.026 -0.032 -0.057 0.023 0.030 0.218 0.035 -0.040 0.024 0.019 -0.202 -0.107 -0.011 0.034 -0.012 0.208 0.075 -0.330 0.000 -0.013 -0.003 0.049 0.026 -0.110 0.005 0.033 -0.031 0.128 0.104 -0.237 -0.044 0.057 0.055 0.041 0.030 0.010 0.003 0.064 -0.208 -0.007 0.020 0.073 0.058 0.096 0.120 0.062 0.025 -0.108 0.068 -0.013 0.182 0.003 -0.012 0.127 -0.086 -0.124 -0.052 0.038 0.025 0.082 -0.099 -0.450 -0.009 -0.108 0.020 0.107 -0.395 0.119 0.000 0.026 0.046 0.087 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                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="69"
                            units="nonsi:cm-1">-53.654338 18.470150 25.915175 35.119693 36.606386 52.827910 75.255725 77.559093 84.038506 85.806224 102.168255 132.997579 140.945816 144.416484 159.625578 163.634285 171.603873 175.626031 177.954723 186.797730 190.947418 191.757767 196.227881 209.560108 211.500866 222.309923 228.998692 234.441311 241.294269 255.841787 267.862817 284.919612 291.586602 292.386908 298.759632 319.049022 325.907667 330.758419 331.183766 339.266181 350.966869 358.929926 376.683269 406.636876 417.997622 461.905635 464.413641 481.886168 489.260699 511.389693 577.629226 653.711483 669.985463 685.692245 712.564438 738.177856 739.649014 769.158915 874.030326 875.096958 882.571761 883.567566 885.508646 894.197368 913.475429 913.648316 926.764411 927.819872 934.259963</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="69"
                            units="nonsi2:1e-40.esu2.cm2">1.388265 0.000000 8.306670 119.415443 92.879219 113.709382 5.067472 3.173484 185.034213 48.587884 81.320598 2.426622 140.647608 125.084649 132.615510 1039.481651 75.521337 140.804732 217.862181 714.043219 255.666662 840.742033 22.411201 29.532266 25.528500 5628.398630 96.886257 585.040780 711.883513 4505.276332 148.051080 266.070710 344.792510 58.572354 977.224958 910.136130 36.989401 755.857558 847.217947 86.479711 77.619025 640.030606 778.828497 3474.254868 449.806361 4087.680088 1446.718384 389.324546 1423.339142 880.621361 270.058046 4409.261561 15086.397862 13363.636689 13998.057036 773.765298 1861.631640 3312.652808 2111.814007 2116.915743 1434.384021 1920.895604 3706.527410 475.327344 691.876276 1234.615237 500.648863 631.743590 119.675486</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="69"
                            units="nonsi2:km.mole-1">-0.018670 0.000000 0.053958 1.051209 0.852223 1.505698 0.095589 0.061695 3.897700 1.045021 2.082546 0.080895 4.968927 4.527921 5.306093 42.635288 3.248440 6.198466 9.717833 33.432909 12.236746 40.410460 1.102310 1.551256 1.353367 313.633010 5.561261 34.379405 43.056033 288.915594 9.940359 19.001920 25.200169 4.292682 73.180359 72.784993 3.021690 62.665562 70.330266 7.354157 6.828297 57.582230 73.535362 354.116779 47.127833 473.269187 168.409675 47.025597 174.552790 112.880586 39.100684 722.487016 2533.547241 2296.846480 2500.172496 143.168782 345.141756 638.660518 462.658172 464.341839 317.317143 425.423620 822.693550 106.537930 158.417582 282.740981 116.300251 146.920563 28.025348</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="scanfreq">
                     <list cmlx:templateRef="scanfreq">
                        <array dataType="xsd:double"
                               dictRef="a:oldfreq"
                               size="1"
                               units="nonsi:cm-1">-53.654</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="1"
                               units="nonsi:cm-1">-17.268</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="1"
                               units="nonsi:hartree">0.001</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="1"
                               units="nonsi:hartree">-0.003</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="1"
                               units="nonsi:hartree">0.001</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="1"
                               units="nonsi2:km.mol-1">0.011</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="1"
                               units="nonsi:hartree">-0.00024299</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="1"
                               units="nonsi:hartree">21.532467</array>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi" size="3">14016.8310 19950.7672 28146.7871</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">46.161</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">37.307</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">110.042</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">193.510</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">55.447</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">57.225</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">95.661</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">101.622</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.596758"
                        y3="2.882523"
                        z3="1.695929"/>
                  <atom elementType="Mo"
                        id="a2"
                        x3="0.853832"
                        y3="-3.311583"
                        z3="-0.136953"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.167364"
                        y3="1.289476"
                        z3="0.020991"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="0.861212"
                        y3="2.59994"
                        z3="-0.584292"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.165282"
                        y3="-3.808771"
                        z3="1.503763"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.49329"
                        y3="-0.939255"
                        z3="1.504835"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.482448"
                        y3="4.03721"
                        z3="0.166676"/>
                  <atom elementType="Mo"
                        id="a8"
                        x3="-2.260717"
                        y3="-1.283015"
                        z3="-0.3931"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-3.831357"
                        y3="3.16139"
                        z3="-0.764943"/>
                  <atom elementType="Mo"
                        id="a10"
                        x3="-2.506278"
                        y3="2.357611"
                        z3="0.036883"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.276779"
                        y3="-0.613186"
                        z3="0.346973"/>
                  <atom elementType="Mo"
                        id="a12"
                        x3="2.772219"
                        y3="-0.479719"
                        z3="-0.50857"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-0.947222"
                        y3="-2.789282"
                        z3="-0.332331"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.901152"
                        y3="-4.785618"
                        z3="-1.069189"/>
                  <atom elementType="As"
                        id="a15"
                        x3="-0.005689"
                        y3="-0.034114"
                        z3="1.590193"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-1.03602"
                        y3="3.150068"
                        z3="-0.89988"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-3.020859"
                        y3="0.544587"
                        z3="-0.09831"/>
                  <atom elementType="O"
                        id="a18"
                        x3="1.067974"
                        y3="-1.038169"
                        z3="0.621451"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-3.733025"
                        y3="-2.198158"
                        z3="-0.365931"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-1.847343"
                        y3="-0.915799"
                        z3="-2.044885"/>
                  <atom elementType="O"
                        id="a21"
                        x3="2.343475"
                        y3="-2.390721"
                        z3="-0.911672"/>
                  <atom elementType="O"
                        id="a22"
                        x3="1.291117"
                        y3="2.623492"
                        z3="-2.269679"/>
                  <atom elementType="O"
                        id="a23"
                        x3="0.514523"
                        y3="0.326807"
                        z3="3.115086"/>
                  <atom elementType="O"
                        id="a24"
                        x3="3.122174"
                        y3="-0.108273"
                        z3="-2.173605"/>
                  <atom elementType="O"
                        id="a25"
                        x3="-0.405716"
                        y3="1.332183"
                        z3="0.545568"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
               </bondArray>
               <formula concise="AsMo5O19"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">858.6102000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/AsO4.5Mo.15O/c2-1(3,4)5;;;;;;;;;;;;;;;;;;;;/q-3;;;3*+1;;;;;;;;;;;;;;;/rAsMo5O19/c7-1-18-4(12,13)21-2(8,9)23-5(14,15,19-1)25-6(16,17,20-1)24-3(10,11)22-4">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,18,23,25;2;10;4;8;12;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3-1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:25nO1MoOMoO1OO1MoO1MoO1MoOO1As4OOOO1O1OO1O1O1O/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;/rC:-2.5968,2.8825,1.6959;.8538,-3.3116,-.137;2.1674,1.2895,.021;.8612,2.5999,-.5843;1.1653,-3.8088,1.5038;-1.4933,-.9393,1.5048;1.4824,4.0372,.1667;-2.2607,-1.283,-.3931;-3.8314,3.1614,-.7649;-2.5063,2.3576,.0369;4.2768,-.6132,.347;2.7722,-.4797,-.5086;-.9472,-2.7893,-.3323;.9012,-4.7856,-1.0692;-.0057,-.0341,1.5902;-1.036,3.1501,-.8999;-3.0209,.5446,-.0983;1.068,-1.0382,.6215;-3.733,-2.1982,-.3659;-1.8473,-.9158,-2.0449;2.3435,-2.3907,-.9117;1.2911,2.6235,-2.2697;.5145,.3268,3.1151;3.1222,-.1083,-2.1736;-.4057,1.3322,.5456;/R:/0/N:15,2,10,8,12,4,23,5,14,1,9,19,20,11,24,7,22,6,18,25,13,17,21,16,3/E:(2,3)(5,6)(8,9,10,11)(12,13)(14,15,16,17)(19,20)(21,22)(23,24)/CRV:1.4,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1</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">92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111</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">-7.071 -7.019 -7.011 -6.953 -6.870 -6.836 -6.774 -6.750 -6.687 -6.555 -3.619 -3.401 -3.266 -3.231 -3.135 -3.019 -2.722 -2.407 -2.354 -2.258</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">0.00000000042118</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00021275806093</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00009020961293</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="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O Mo O Mo O O O Mo O Mo O Mo O O As O O O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.7537 2.2349 -0.9512 2.2043 -0.7548 -0.9134 -0.7317 2.1575 -0.7426 2.2305 -0.7331 2.1944 -0.9492 -0.7433 1.9107 -0.9474 -0.9484 -1.0266 -0.7171 -0.7111 -0.9482 -0.7175 -0.8939 -0.7164 -1.0327</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="25">1.9742 1.9567 1.9383 1.9871 1.9741 1.9428 1.9763 2.0094 1.9713 1.9564 1.9762 1.9885 1.9355 1.9714 0.9017 1.9426 1.9368 1.9253 1.9784 1.9762 1.9423 1.9769 1.9674 1.9760 1.9240</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="25">4.7478 6.1255 4.9853 6.1286 4.7491 4.9387 4.7225 6.1476 4.7402 6.1272 4.7240 6.1314 4.9879 4.7407 1.6239 4.9762 4.9855 5.0699 4.7052 4.7026 4.9773 4.7082 4.8934 4.7083 5.0771</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="25">0.0317 3.6829 0.0275 3.6799 0.0317 0.0319 0.0329 3.6856 0.0312 3.6860 0.0330 3.6856 0.0258 0.0312 10.5637 0.0286 0.0262 0.0315 0.0334 0.0323 0.0286 0.0325 0.0331 0.0321 0.0316</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="25">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="25">O Mo O Mo O O O Mo O Mo O Mo O O As O O O O O O O O O O</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="25">-1.033505 3.102926 -1.234740 3.104877 -1.032290 -1.108272 -1.007410 3.114508 -1.025237 3.100910 -1.008592 3.104756 -1.231837 -1.025410 2.269917 -1.201910 -1.226710 -1.218157 -0.989109 -1.005068 -1.203575 -1.001890 -1.016770 -1.002573 -1.224839</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="25">-0.802548 2.324936 -0.965811 2.323684 -0.801892 -0.929252 -0.767891 2.355020 -0.801060 2.322921 -0.766251 2.324583 -0.972118 -0.801646 1.759106 -0.978803 -0.972325 -0.965049 -0.736752 -0.786966 -0.978316 -0.770426 -0.871210 -0.776448 -0.965485</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="25">-0.829962 2.435427 -1.088319 2.483927 -0.826489 -0.972819 -0.801445 2.448210 -0.797421 2.419540 -0.799731 2.479944 -1.066904 -0.798061 1.818662 -1.031181 -1.052291 -1.024685 -0.699772 -0.844402 -1.029618 -0.778923 -0.845644 -0.788636 -1.009408</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.34745388 -0.30679783 -0.69490168</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">0.83530679</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.63493487 21.53335136 3.05130605 -30.70771713 -0.46454677 40.34265199</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-148.9130</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">203.6956</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-85.5561</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-165.0338</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-12.6292</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-208.4365</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 07:37:55  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 07:37:55  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 07:37:56  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 07:37:57  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Molybdenum (TZP, 3d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 07:37:57  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 07:37:58  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Oxygen (TZP, 1s frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 07:38:00  Nodes: 1  Procs: 28</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-3</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.58389006</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.65605623</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.65873298</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.65949147</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.65973150</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.65986510</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.65990078</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
