<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        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:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        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="gaussian.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">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2163</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">MSEGADO</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">geometry connectivity</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Nov-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">53</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">53</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2TZVP</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RBP86</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2TZVP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=pcm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=connectivity</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">bp86/def2tzvp</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="-5"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="W"
                        id="a1"
                        x3="-1.73745"
                        y3="-1.00136"
                        z3="3.00182"/>
                  <atom elementType="W"
                        id="a2"
                        x3="1.73726"
                        y3="-3.16533"
                        z3="-0.05529"/>
                  <atom elementType="W"
                        id="a3"
                        x3="1.87191"
                        y3="1.08157"
                        z3="-2.89271"/>
                  <atom elementType="W"
                        id="a4"
                        x3="-1.87307"
                        y3="3.08738"
                        z3="-0.05357"/>
                  <atom elementType="W"
                        id="a5"
                        x3="1.73744"
                        y3="-1.00137"
                        z3="3.00182"/>
                  <atom elementType="W"
                        id="a6"
                        x3="1.87306"
                        y3="3.08738"
                        z3="-0.05358"/>
                  <atom elementType="W"
                        id="a7"
                        x3="-1.87192"
                        y3="1.08157"
                        z3="-2.89271"/>
                  <atom elementType="W"
                        id="a8"
                        x3="-1.73726"
                        y3="-3.16531"
                        z3="-0.0553"/>
                  <atom elementType="W"
                        id="a9"
                        x3="0.0000"
                        y3="-2.16232"
                        z3="-2.8915"/>
                  <atom elementType="W"
                        id="a10"
                        x3="-3.61105"
                        y3="0.07656"
                        z3="-0.05708"/>
                  <atom elementType="W"
                        id="a11"
                        x3="0.0000"
                        y3="2.00811"
                        z3="3.00383"/>
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                        id="a12"
                        x3="3.61104"
                        y3="0.07656"
                        z3="-0.05708"/>
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                        x3="0.00001"
                        y3="0.00583"
                        z3="1.55165"/>
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                        x3="0.00002"
                        y3="-1.46706"
                        z3="-0.50846"/>
                  <atom elementType="O"
                        id="a15"
                        x3="1.26431"
                        y3="0.72425"
                        z3="-0.51948"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-1.2642"
                        y3="0.7243"
                        z3="-0.51956"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-2.96125"
                        y3="-1.70928"
                        z3="-0.38744"/>
                  <atom elementType="O"
                        id="a18"
                        x3="2.95431"
                        y3="-0.2039"
                        z3="1.73567"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-1.30079"
                        y3="-0.7503"
                        z3="-3.08447"/>
                  <atom elementType="O"
                        id="a20"
                        x3="1.30087"
                        y3="2.66335"
                        z3="1.73921"/>
                  <atom elementType="O"
                        id="a21"
                        x3="2.96126"
                        y3="-1.70929"
                        z3="-0.38744"/>
                  <atom elementType="O"
                        id="a22"
                        x3="-1.30087"
                        y3="2.66334"
                        z3="1.73921"/>
                  <atom elementType="O"
                        id="a23"
                        x3="1.30077"
                        y3="-0.7503"
                        z3="-3.08447"/>
                  <atom elementType="O"
                        id="a24"
                        x3="-2.95431"
                        y3="-0.20389"
                        z3="1.73567"/>
                  <atom elementType="O"
                        id="a25"
                        x3="-0.00001"
                        y3="1.50231"
                        z3="-3.09818"/>
                  <atom elementType="O"
                        id="a26"
                        x3="-1.65308"
                        y3="-2.4556"
                        z3="1.73532"/>
                  <atom elementType="O"
                        id="a27"
                        x3="-0.00001"
                        y3="3.41506"
                        z3="-0.38283"/>
                  <atom elementType="O"
                        id="a28"
                        x3="1.65308"
                        y3="-2.45561"
                        z3="1.73533"/>
                  <atom elementType="O"
                        id="a29"
                        x3="1.33108"
                        y3="0.7685"
                        z3="3.67423"/>
                  <atom elementType="O"
                        id="a30"
                        x3="-1.33221"
                        y3="-3.20669"
                        z3="-1.94992"/>
                  <atom elementType="O"
                        id="a31"
                        x3="3.44135"
                        y3="1.98706"
                        z3="0.22592"/>
                  <atom elementType="O"
                        id="a32"
                        x3="-3.44393"
                        y3="0.4527"
                        z3="-1.94961"/>
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                        id="a33"
                        x3="-1.33107"
                        y3="0.7685"
                        z3="3.67423"/>
                  <atom elementType="O"
                        id="a34"
                        x3="3.44392"
                        y3="0.45269"
                        z3="-1.94962"/>
                  <atom elementType="O"
                        id="a35"
                        x3="-3.44136"
                        y3="1.98707"
                        z3="0.22592"/>
                  <atom elementType="O"
                        id="a36"
                        x3="1.33221"
                        y3="-3.20669"
                        z3="-1.94992"/>
                  <atom elementType="O"
                        id="a37"
                        x3="0.0000"
                        y3="-3.97798"
                        z3="0.2235"/>
                  <atom elementType="O"
                        id="a38"
                        x3="-2.10737"
                        y3="2.75699"
                        z3="-1.94876"/>
                  <atom elementType="O"
                        id="a39"
                        x3="0.0000"
                        y3="-1.53742"
                        z3="3.67078"/>
                  <atom elementType="O"
                        id="a40"
                        x3="2.10735"
                        y3="2.75699"
                        z3="-1.94877"/>
                  <atom elementType="O"
                        id="a41"
                        x3="-2.79333"
                        y3="-1.6130"
                        z3="4.21884"/>
                  <atom elementType="O"
                        id="a42"
                        x3="2.79219"
                        y3="-4.51735"
                        z3="0.11464"/>
                  <atom elementType="O"
                        id="a43"
                        x3="2.51849"
                        y3="1.45023"
                        z3="-4.44697"/>
                  <atom elementType="O"
                        id="a44"
                        x3="-2.51415"
                        y3="4.67824"
                        z3="0.11292"/>
                  <atom elementType="O"
                        id="a45"
                        x3="2.79332"
                        y3="-1.61301"
                        z3="4.21884"/>
                  <atom elementType="O"
                        id="a46"
                        x3="2.51414"
                        y3="4.67824"
                        z3="0.11292"/>
                  <atom elementType="O"
                        id="a47"
                        x3="-2.51851"
                        y3="1.45023"
                        z3="-4.44696"/>
                  <atom elementType="O"
                        id="a48"
                        x3="-2.79219"
                        y3="-4.51733"
                        z3="0.11463"/>
                  <atom elementType="O"
                        id="a49"
                        x3="0.0000"
                        y3="-2.90014"
                        z3="-4.44883"/>
                  <atom elementType="O"
                        id="a50"
                        x3="-5.30956"
                        y3="-0.15918"
                        z3="0.11468"/>
                  <atom elementType="O"
                        id="a51"
                        x3="0.0000"
                        y3="3.22711"
                        z3="4.22214"/>
                  <atom elementType="O"
                        id="a52"
                        x3="5.30955"
                        y3="-0.15917"
                        z3="0.11467"/>
                  <atom elementType="Al"
                        id="a53"
                        x3="0.00003"
                        y3="-0.00327"
                        z3="0.00201"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a45" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a46" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a47" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a48" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a49" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a50" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a51" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a52" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a14 a53" order="S"/>
                  <bond atomRefs2="a15 a53" order="S"/>
                  <bond atomRefs2="a16 a53" order="S"/>
               </bondArray>
               <formula concise="AlO40W12"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2873.0375380000055</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">-5</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi" inline="InChI=1S/Al.40O.12W">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:53;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;1;2;3;4;5;6;7;8;9;10;11;12/rA:53WWWWWWWWWWWWO1O1O1O1OOOOOOOOOOOOOOOOOOOOOOOOO1O1O1O1O1O1O1O1O1O1O1O1Al4/rB:;;;;;;;;;;;;;;;s8s10;s5s12;s7s9;s6s11;s2s12;s4s11;s3s9;s1s10;s3s7;s1s8;s4s6;s2s5;s5s11;s8s9;s6s12;s7s10;s1s11;s3s12;s4s10;s2s9;s2s8;s4s7;s1s5;s3s6;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s14s15s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-657.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=AlW12_TZ_opt.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=20GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt freq=noraman scrf=pcm nosymm geom=connectivity bp86/def2tzvp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=101,11=2,16=1,25=1,30=1,70=2201,71=1,72=1,74=404/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=101,11=2,16=1,25=1,30=1,70=2205,71=1,74=404/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">geometry connectivity</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">184 184 184 184 184 184 184 184 184 184 184 184 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 27</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 26.9815413</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">318</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">318</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  404 DFT=T Ex=B Corr=P86 ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 318</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="153">0.00445 0.00558 0.00558 0.00562 0.00583 0.00584 0.00652 0.00653 0.00657 0.00666 0.00669 0.00672 0.01091 0.01095 0.01212 0.01218 0.01220 0.01357 0.01365 0.01365 0.01662 0.01968 0.01975 0.01977 0.02356 0.04208 0.04217 0.04227 0.05247 0.05731 0.05735 0.05793 0.05811 0.05816 0.05878 0.05887 0.05913 0.06311 0.06328 0.06339 0.06395 0.06402 0.06416 0.06758 0.06817 0.07348 0.07363 0.07386 0.08418 0.08428 0.08438 0.08455 0.08570 0.08707 0.09440 0.09495 0.09557 0.09950 0.09954 0.09958 0.09979 0.10104 0.10107 0.10112 0.10512 0.10553 0.10593 0.11060 0.11095 0.11825 0.11908 0.11942 0.12545 0.12698 0.12708 0.13006 0.13050 0.13053 0.13060 0.13079 0.13465 0.13468 0.13492 0.13593 0.13718 0.13729 0.14156 0.14827 0.14857 0.14874 0.15109 0.15285 0.15563 0.17124 0.17130 0.17137 0.19291 0.19568 0.19893 0.20384 0.20386 0.20507 0.20903 0.20909 0.20924 0.21414 0.21431 0.21431 0.21526 0.21589 0.22168 0.22185 0.22187 0.22651 0.22695 0.22733 0.22747 0.22758 0.22815 0.22881 0.22883 0.22888 0.23011 0.23014 0.23035 0.23873 0.23924 0.23954 0.23987 0.24005 0.24014 0.24027 0.24051 0.24068 0.24087 0.24093 0.24098 0.29337 0.43448 0.43575 0.43636 0.47682 0.47685 0.47689 0.47690 0.47702 0.47704 0.47706 0.47707 0.47708 0.47713 0.47714 0.49714</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-3.93714876e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="742">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="742">4.32435 3.65483 3.65883 3.68488 3.68410 3.28999 4.31982 3.65853 3.65436 3.68706 3.68465 3.29029 4.31868 3.65504 3.65755 3.68844 3.68481 3.29011 4.32368 3.65663 3.65726 3.68402 3.68700 3.29001 4.32436 3.65481 3.65884 3.68487 3.68412 3.28998 4.32370 3.65661 3.65728 3.68401 3.68701 3.29001 4.31864 3.65503 3.65757 3.68843 3.68482 3.29011 4.31982 3.65852 3.65437 3.68705 3.68465 3.29029 4.32780 3.65725 3.65725 3.68348 3.68347 3.28990 4.32492 3.65555 3.65864 3.68216 3.68687 3.28987 4.31493 3.65669 3.65667 3.68612 3.68611 3.29018 4.32485 3.65866 3.65554 3.68689 3.68215 3.28988 3.32531 3.32687 3.32584 3.32583 1.50654 1.50523 1.28801 1.28959 1.48377 1.56779 2.78839 1.76566 2.78689 1.56108 1.76651 1.54754 1.72906 1.72788 1.51009 1.50118 1.28986 1.28892 1.48585 1.56398 2.79280 1.76364 2.78414 1.56563 1.76850 1.54516 1.72969 1.72599 1.50452 1.51164 1.28810 1.28901 1.48229 1.56418 2.78627 1.76674 2.79229 1.56649 1.76441 1.54844 1.72530 1.72923 1.51047 1.50486 1.28911 1.28758 1.48071 1.56637 2.79032 1.76593 2.78644 1.56424 1.76696 1.54953 1.72875 1.72566 1.50655 1.50522 1.28802 1.28958 1.48377 1.56781 2.78840 1.76566 2.78689 1.56106 1.76651 1.54754 1.72907 1.72787 1.51046 1.50487 1.28910 1.28758 1.48071 1.56639 2.79031 1.76594 2.78644 1.56422 1.76696 1.54954 1.72875 1.72566 1.50453 1.51163 1.28811 1.28902 1.48229 1.56419 2.78628 1.76674 2.79230 1.56648 1.76441 1.54844 1.72530 1.72922 1.51009 1.50118 1.28986 1.28891 1.48585 1.56398 2.79280 1.76364 2.78414 1.56562 1.76850 1.54516 1.72969 1.72599 1.50668 1.50668 1.28872 1.28872 1.48017 1.56483 2.78765 1.76598 2.78765 1.56484 1.76597 1.55056 1.72832 1.72832 1.50889 1.50575 1.28777 1.28838 1.48037 1.56749 2.78912 1.76588 2.78628 1.56278 1.76703 1.54976 1.72890 1.72679 1.50554 1.50554 1.28985 1.28985 1.48144 1.56496 2.78800 1.76641 2.78800 1.56497 1.76641 1.54918 1.72766 1.72766 1.50574 1.50890 1.28838 1.28779 1.48037 1.56277 2.78629 1.76702 2.78913 1.56751 1.76587 1.54976 1.72678 1.72889 1.64013 1.64259 2.13260 1.64259 2.13260 2.14013 1.64220 1.64097 2.13695 1.64097 2.13695 2.13232 1.64276 1.64264 2.13731 1.64131 2.13150 2.13550 1.64277 1.64131 2.13151 1.64264 2.13733 2.13547 2.65158 2.65630 2.65570 2.65388 2.65157 2.65388 2.65570 2.65630 2.64894 2.65219 2.65606 2.65218 2.06267 2.06358 2.06431 2.06458 2.06267 2.06458 2.06432 2.06358 2.06296 2.06374 2.06374 2.06375 1.91127 1.91118 1.91120 1.90923 1.90923 1.91169 3.27220 3.27373 3.27125 3.27640 3.27222 3.27640 3.27126 3.27373 3.27266 3.27476 3.27195 3.27276 3.26403 3.26207 3.26827 3.26339 3.01916 3.01980 3.01494 3.02112 3.26447 3.26444 3.26400 3.26664 -3.05636 1.57887 -0.74502 -1.56872 3.06651 0.74262 1.64046 -0.00749 -2.33137 0.01090 -1.63705 2.32225 0.99876 -0.51171 2.28638 0.79102 -2.26527 -1.01797 0.49393 -0.83011 -2.30758 2.24658 0.00992 -1.49483 -0.18537 1.29451 3.02068 -0.01449 0.20143 1.49087 -1.29753 -3.02490 -3.06290 1.57393 -0.74074 -1.57316 3.06367 0.74900 1.63906 -0.00730 -2.32197 0.01244 -1.63392 2.33460 0.98686 -0.51912 2.27661 0.79971 -2.27521 -1.01902 0.49665 -0.82401 -2.30760 2.24753 0.00971 -1.49987 -0.19287 1.29441 3.01829 -0.01651 0.17806 1.48330 -1.30214 -3.02976 -3.06108 1.57523 -0.74561 -1.57519 3.06111 0.74027 1.63894 -0.00795 -2.32879 0.00825 -1.63863 2.32372 0.99998 -0.51720 2.28789 0.79929 -2.26829 -0.98297 0.52643 -0.77819 -2.27174 2.28002 0.01057 -1.49313 -0.20243 1.29430 3.02197 -0.01096 0.19763 1.49950 -1.29379 -3.01749 -3.05927 1.57580 -0.73980 -1.57492 3.06015 0.74456 1.64025 -0.00786 -2.32346 0.00825 -1.63987 2.32772 0.99232 -0.51762 2.28118 0.78431 -2.27106 -1.00387 0.51219 -0.79937 -2.29126 2.26453 0.01044 -1.49883 -0.20210 1.29241 3.01665 -0.01094 0.20543 1.49310 -1.29441 -3.02176 3.05635 -1.57888 0.74500 1.56871 -3.06652 -0.74264 -1.64046 0.00749 2.33137 -0.01090 1.63706 -2.32225 -0.99874 0.51173 -2.28635 -0.79095 2.26529 1.01798 -0.49393 0.83017 2.30759 -2.24658 -0.00992 1.49484 0.18533 -1.29451 -3.02067 0.01449 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-0.00724 -2.32254 0.01250 -1.63390 2.33399 0.98747 -0.51840 2.27700 0.80006 -2.27461 -1.01987 0.49560 -0.82527 -2.30846 2.24651 0.00963 -1.49973 -0.19253 1.29432 3.01838 -0.01660 0.17825 1.48312 -1.30201 -3.02983 -3.06110 1.57521 -0.74555 -1.57503 3.06128 0.74051 1.63893 -0.00795 -2.32871 0.00843 -1.63845 2.32397 0.99994 -0.51700 2.28778 0.79981 -2.26820 -0.98412 0.52532 -0.77995 -2.27282 2.27886 0.01057 -1.49315 -0.20179 1.29430 3.02202 -0.01119 0.19681 1.49905 -1.29401 -3.01787 -3.05927 1.57595 -0.73998 -1.57471 3.06051 0.74458 1.64019 -0.00777 -2.32371 0.00843 -1.63954 2.32771 0.99228 -0.51750 2.28117 0.78467 -2.27104 -1.00475 0.51132 -0.80105 -2.29227 2.26354 0.01033 -1.49893 -0.20138 1.29249 3.01669 -0.01118 0.20476 1.49272 -1.29476 -3.02210 3.05646 -1.57888 0.74498 1.56880 -3.06654 -0.74268 -1.64036 0.00748 2.33134 -0.01094 1.63691 -2.32242 -0.99874 0.51139 -2.28636 -0.79138 2.26505 1.01898 -0.49301 0.83135 2.30853 -2.24561 -0.00991 1.49490 0.18514 -1.29448 -3.02065 0.01454 -0.20099 -1.49046 1.29763 3.02520 3.05925 -1.57597 0.73999 1.57469 -3.06053 -0.74457 -1.64020 0.00777 2.32374 -0.00843 1.63953 -2.32768 -0.99228 0.51750 -2.28117 -0.78462 2.27104 1.00474 -0.51132 0.80109 2.29227 -2.26355 -0.01032 1.49893 0.20134 -1.29249 -3.01668 0.01119 -0.20481 -1.49272 1.29476 3.02210 3.06109 -1.57522 0.74553 1.57503 -3.06128 -0.74054 -1.63893 0.00795 2.32869 -0.00843 1.63845 -2.32399 -0.99992 0.51701 -2.28777 -0.79976 2.26820 0.98412 -0.52532 0.77998 2.27283 -2.27886 -0.01057 1.49316 0.20176 -1.29430 -3.02202 0.01119 -0.19685 -1.49905 1.29402 3.01788 3.06269 -1.57409 0.74120 1.57297 -3.06381 -0.74852 -1.63916 0.00724 2.32254 -0.01250 1.63390 -2.33399 -0.98749 0.51838 -2.27702 -0.80005 2.27459 1.01987 -0.49560 0.82529 2.30845 -2.24652 -0.00963 1.49972 0.19251 -1.29432 -3.01838 0.01660 -0.17828 -1.48312 1.30201 3.02983 -3.05989 1.57598 -0.74195 -1.57599 3.05988 0.74195 1.64007 -0.00725 -2.32518 0.00725 -1.64007 2.32519 0.99971 -0.51234 2.28845 0.79199 -2.26449 -0.99972 0.51233 -0.79197 -2.28846 2.26448 0.00962 -1.49605 -0.20634 1.29269 3.01982 -0.00962 0.20631 1.49605 -1.29269 -3.01982 -3.05762 1.57738 -0.74439 -1.57359 3.06141 0.73964 1.64023 -0.00796 -2.32973 0.00777 -1.64042 2.32100 0.98857 -0.52223 2.27607 0.77526 -2.27555 -0.99603 0.51825 -0.79560 -2.28431 2.27037 0.01056 -1.49657 -0.19784 1.29318 3.01886 -0.01033 0.21149 1.49486 -1.29245 -3.02026 -3.06138 1.57608 -0.74265 -1.57609 3.06137 0.74264 1.63825 -0.00747 -2.32620 0.00747 -1.63825 2.32621 0.99095 -0.51999 2.28055 0.78798 -2.27287 -0.99094 0.51999 -0.78794 -2.28055 2.27287 0.00993 -1.49456 -0.20103 1.29438 3.02080 -0.00992 0.20099 1.49456 -1.29438 -3.02079 -3.06143 1.57358 -0.73966 -1.57740 3.05761 0.74437 1.64041 -0.00777 -2.32101 0.00796 -1.64022 2.32972 0.99601 -0.51827 2.28430 0.79561 -2.27039 -0.98854 0.52225 -0.77519 -2.27605 2.27557 0.01032 -1.49486 -0.21153 1.29246 3.02026 -0.01056 0.19781 1.49658 -1.29319 -3.01886 -1.04323 -3.13669 1.05025 1.04323 -1.05022 3.13671 -3.14159 1.04814 -1.04812 -1.04914 1.04546 3.13944 1.04915 -3.13945 -1.04546 -3.14159 -1.04700 1.04699 -3.13700 1.05124 -1.04117 -1.04266 -3.13760 1.05317 1.04784 -1.04710 -3.13952 1.04264 3.13759 -1.05318 3.13702 -1.05121 1.04120 -1.04783 1.04712 3.13954</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000077 0.000014 0.001052 0.000134</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.038402e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 14 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">13 24 26 33 39 41 14 21 28 36 37 42 15 23 25 34 40 43 16 22 27 35 38 44 13 18 28 29 39 45 15 20 27 31 40 46 16 19 25 32 38 47 14 17 26 30 37 48 14 19 23 30 36 49 16 17 24 32 35 50 13 20 22 29 33 51 15 18 21 31 34 52 53 53 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="76">2.2883 1.9341 1.9362 1.95 1.9495 1.741 2.2859 1.936 1.9338 1.9511 1.9498 1.7411 2.2853 1.9342 1.9355 1.9518 1.9499 1.741 2.288 1.935 1.9353 1.9495 1.9511 1.741 2.2884 1.934 1.9362 1.9499 1.9496 1.741 2.288 1.935 1.9353 1.9495 1.9511 1.741 2.2853 1.9342 1.9355 1.9518 1.9499 1.7411 2.2859 1.936 1.9338 1.9511 1.9498 1.7411 2.2902 1.9353 1.9353 1.9492 1.9492 1.7409 2.2886 1.9344 1.9361 1.9485 1.951 1.7409 2.2834 1.935 1.935 1.9506 1.9506 1.7411 2.2886 1.9361 1.9344 1.951 1.9485 1.7409 1.7597 1.7605 1.76 1.76</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="222">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="222">13 13 13 13 24 24 24 24 26 26 26 33 33 39 14 14 14 14 21 21 21 21 28 28 28 36 36 37 15 15 15 15 23 23 23 23 25 25 25 34 34 40 16 16 16 16 22 22 22 22 27 27 27 35 35 38 13 13 13 13 18 18 18 18 28 28 28 29 29 39 15 15 15 15 20 20 20 20 27 27 27 31 31 40 16 16 16 16 19 19 19 19 25 25 25 32 32 38 14 14 14 14 17 17 17 17 26 26 26 30 30 37 14 14 14 14 19 19 19 19 23 23 23 30 30 36 16 16 16 16 17 17 17 17 24 24 24 32 32 35 13 13 13 13 20 20 20 20 22 22 22 29 29 33 15 15 15 15 18 18 18 18 21 21 21 31 31 34 1 1 1 5 5 11 2 2 2 8 8 9 3 3 3 6 6 12 4 4 4 7 7 10 8 5 7 6 2 4 3 1 3 1 4 2 5 8 6 7 1 3 4 2 2 4 1 3 13 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="222">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 53 53 53 53 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="222">24 26 33 39 26 33 39 41 33 39 41 39 41 41 21 28 36 37 28 36 37 42 36 37 42 37 42 42 23 25 34 40 25 34 40 43 34 40 43 40 43 43 22 27 35 38 27 35 38 44 35 38 44 38 44 44 18 28 29 39 28 29 39 45 29 39 45 39 45 45 20 27 31 40 27 31 40 46 31 40 46 40 46 46 19 25 32 38 25 32 38 47 32 38 47 38 47 47 17 26 30 37 26 30 37 48 30 37 48 37 48 48 19 23 30 36 23 30 36 49 30 36 49 36 49 49 17 24 32 35 24 32 35 50 32 35 50 35 50 50 20 22 29 33 22 29 33 51 29 33 51 33 51 51 18 21 31 34 21 31 34 52 31 34 52 34 52 52 5 11 53 11 53 53 8 9 53 9 53 53 6 12 53 12 53 53 7 10 53 10 53 53 10 12 9 11 12 11 9 10 7 8 6 5 11 9 12 10 11 12 10 9 8 7 5 6 14 15 16 15 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="222">86.3185 86.2434 73.7978 73.8879 85.0137 89.8279 159.7632 101.1649 159.6771 89.4431 101.2135 88.6677 99.0678 99.0002 86.522 86.0114 73.9033 73.8494 85.1332 89.6092 160.0157 101.049 159.5197 89.7042 101.3278 88.5311 99.1037 98.8921 86.2025 86.6106 73.8025 73.855 84.9289 89.6208 159.6414 101.2266 159.9867 89.753 101.0933 88.7188 98.8523 99.0778 86.5433 86.2224 73.8603 73.7726 84.8384 89.7464 159.8736 101.1804 159.651 89.6241 101.2394 88.7817 99.05 98.8732 86.3191 86.243 73.7979 73.8876 85.0137 89.8287 159.7634 101.1651 159.6769 89.4422 101.2134 88.6677 99.0681 98.9999 86.5431 86.2226 73.8601 73.7727 84.8383 89.7474 159.8732 101.1807 159.6511 89.623 101.2391 88.7819 99.0502 98.8733 86.203 86.6098 73.8033 73.8551 84.9288 89.6215 159.642 101.2265 159.9868 89.7525 101.0931 88.719 98.8525 99.0772 86.5218 86.0111 73.9034 73.8494 85.1331 89.6097 160.0154 101.0492 159.5197 89.7036 101.3276 88.5312 99.1039 98.8921 86.3265 86.3267 73.838 73.8381 84.8073 89.6582 159.7207 101.1829 159.7207 89.6587 101.1829 88.8405 99.0254 99.0255 86.4529 86.2729 73.784 73.8185 84.8192 89.8107 159.8046 101.1773 159.6423 89.5406 101.2431 88.7945 99.0586 98.9377 86.2612 86.2613 73.9027 73.9027 84.88 89.6655 159.7409 101.2077 159.7408 89.6663 101.2077 88.7616 98.9877 98.9877 86.2726 86.4535 73.819 73.7848 84.8192 89.54 159.6429 101.2429 159.8055 89.8116 101.1769 88.7948 98.937 99.0582 93.9723 94.1134 122.1892 94.1132 122.1891 122.6205 94.0909 94.0205 122.4382 94.0204 122.4382 122.1727 94.123 94.1165 122.459 94.0403 122.126 122.3552 94.1235 94.0399 122.1263 94.1163 122.4603 122.3537 151.9243 152.1946 152.1604 152.0564 151.9238 152.0563 152.1604 152.1949 151.773 151.9591 152.181 151.959 118.1821 118.2342 118.2761 118.2917 118.182 118.2916 118.2767 118.2343 118.199 118.2437 118.2435 118.2444 109.5077 109.5027 109.5035 109.3906 109.391 109.5317</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="222">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="-5"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 x3="-1.737446"
                                 y3="-1.00136"
                                 z3="3.001819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="W"
                                 id="a2"
                                 x3="1.737261"
                                 y3="-3.165325"
                                 z3="-0.055293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="W"
                                 id="a3"
                                 x3="1.871911"
                                 y3="1.081575"
                                 z3="-2.892714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.873073"
                                 y3="3.087378"
                                 z3="-0.05357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-1.001366"
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                              </property>
                           </atom>
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                                 y3="3.087375"
                                 z3="-0.053575">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 z3="-2.89271">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="W"
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                                 x3="-0.000003"
                                 y3="-2.162322"
                                 z3="-2.891503">
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                              </property>
                           </atom>
                           <atom elementType="W"
                                 id="a10"
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                                 z3="-0.057077">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="W"
                                 id="a11"
                                 x3="0.000002"
                                 y3="2.008113"
                                 z3="3.00383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           <atom elementType="Al"
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                                 x3="0.000028"
                                 y3="-0.003266"
                                 z3="0.002014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
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                           <bond atomRefs2="a2 a21" order="S"/>
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                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a45" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a51" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a52" order="S"/>
                           <bond atomRefs2="a13 a53" order="S"/>
                           <bond atomRefs2="a14 a53" order="S"/>
                           <bond atomRefs2="a15 a53" order="S"/>
                           <bond atomRefs2="a16 a53" order="S"/>
                        </bondArray>
                        <formula concise="AlO40W12"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">2873.0375380000055</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1S/Al.40O.12W">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:53;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;1;2;3;4;5;6;7;8;9;10;11;12/rA:53WWWWWWWWWWWWO1O1O1O1OOOOOOOOOOOOOOOOOOOOOOOOO1O1O1O1O1O1O1O1O1O1O1O1Al4/rB:;;;;;;;;;;;;;;;s8s10;s5s12;s7s9;s6s11;s2s12;s4s11;s3s9;s1s10;s3s7;s1s8;s4s6;s2s5;s5s11;s8s9;s6s12;s7s10;s1s11;s3s12;s4s10;s2s9;s2s8;s4s7;s1s5;s3s6;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s14s15s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0191139 0.0191121 0.0191060</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0006 0.0562 0.0093</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0570</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-739.3105 -739.4648 -739.2368</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0005 -0.0005 0.2474</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.0269 -0.1274 0.1006 0.0005 -0.0005 0.2474</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0129 -10.0758 15.4828 -0.0012 11.3775 -7.4589 0.0008 -0.2286 -7.9282 -0.0003</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="-5"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="W"
                                 id="a1"
                                 x3="-1.673211"
                                 y3="-0.964335"
                                 z3="2.982205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="W"
                                 id="a2"
                                 x3="1.673069"
                                 y3="-3.134356"
                                 z3="-0.081884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="W"
                                 id="a3"
                                 x3="1.87707"
                                 y3="1.08516"
                                 z3="-2.817339">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.878583"
                                 y3="3.015118"
                                 z3="-0.081495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="W"
                                 id="a5"
                                 x3="1.673223"
                                 y3="-0.964319"
                                 z3="2.982204">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.878599"
                                 y3="3.015112"
                                 z3="-0.081477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="W"
                                 id="a7"
                                 x3="-1.877081"
                                 y3="1.085149"
                                 z3="-2.817334">
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                           </atom>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.67308"
                                 y3="-3.134352"
                                 z3="-0.081897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="W"
                                 id="a9"
                                 x3="0.000005"
                                 y3="-2.16801"
                                 z3="-2.815307">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="W"
                                 id="a10"
                                 x3="-3.553307"
                                 y3="0.115819"
                                 z3="-0.085639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="W"
                                 id="a11"
                                 x3="-0.000009"
                                 y3="1.933984"
                                 z3="2.985451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="W"
                                 id="a12"
                                 x3="3.5533"
                                 y3="0.11581"
                                 z3="-0.085657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.000003"
                                 y3="0.007154"
                                 z3="1.760272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.000002"
                                 y3="-1.659254"
                                 z3="-0.582359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O"
                                 id="a15"
                                 x3="1.437545"
                                 y3="0.828238"
                                 z3="-0.589419">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.437526"
                                 y3="0.828254"
                                 z3="-0.589442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.899832"
                                 y3="-1.674534"
                                 z3="-0.416744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a18"
                                 x3="2.894282"
                                 y3="-0.165169"
                                 z3="1.712994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.305091"
                                 y3="-0.752355"
                                 z3="-3.010679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.305795"
                                 y3="2.590741"
                                 z3="1.717416">
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                           </atom>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.899837"
                                 y3="-1.674547"
                                 z3="-0.416742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-1.305794"
                                 y3="2.590741"
                                 z3="1.71741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="1.30509"
                                 y3="-0.752352"
                                 z3="-3.010677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-2.894273"
                                 y3="-0.165165"
                                 z3="1.712994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-0.000002"
                                 y3="1.510821"
                                 z3="-3.021182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.57772"
                                 y3="-2.424599"
                                 z3="1.714426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a27"
                                 x3="0.000005"
                                 y3="3.338322"
                                 z3="-0.416123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.577717"
                                 y3="-2.424596"
                                 z3="1.71443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a29"
                                 x3="1.364301"
                                 y3="0.78814"
                                 z3="3.779546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-1.364285"
                                 y3="-3.297539"
                                 z3="-2.001484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.539224"
                                 y3="2.041582"
                                 z3="0.226883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-3.539687"
                                 y3="0.468238"
                                 z3="-2.001973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a33"
                                 x3="-1.364303"
                                 y3="0.788136"
                                 z3="3.779548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a34"
                                 x3="3.539683"
                                 y3="0.468238"
                                 z3="-2.001982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-3.539211"
                                 y3="2.041584"
                                 z3="0.226881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a36"
                                 x3="1.364282"
                                 y3="-3.297541"
                                 z3="-2.001478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-0.000006"
                                 y3="-4.089831"
                                 z3="0.21767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-2.175568"
                                 y3="2.830625"
                                 z3="-2.000989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.000003"
                                 y3="-1.570876"
                                 z3="3.777926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a40"
                                 x3="2.175565"
                                 y3="2.830619"
                                 z3="-2.000979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-2.78346"
                                 y3="-1.608966"
                                 z3="4.158141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a42"
                                 x3="2.7819"
                                 y3="-4.459557"
                                 z3="0.132414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a43"
                                 x3="2.473263"
                                 y3="1.424735"
                                 z3="-4.417495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a44"
                                 x3="-2.470438"
                                 y3="4.639104"
                                 z3="0.126951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a45"
                                 x3="2.783466"
                                 y3="-1.608957"
                                 z3="4.158142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a46"
                                 x3="2.470451"
                                 y3="4.6391"
                                 z3="0.126964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a47"
                                 x3="-2.473273"
                                 y3="1.424726"
                                 z3="-4.417491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a48"
                                 x3="-2.781917"
                                 y3="-4.459548"
                                 z3="0.132403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a49"
                                 x3="0.000008"
                                 y3="-2.850621"
                                 z3="-4.416843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a50"
                                 x3="-5.255717"
                                 y3="-0.180167"
                                 z3="0.12653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a51"
                                 x3="-0.000012"
                                 y3="3.214535"
                                 z3="4.165102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a52"
                                 x3="5.255713"
                                 y3="-0.180174"
                                 z3="0.126504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Al"
                                 id="a53"
                                 x3="-0.000003"
                                 y3="0.001927"
                                 z3="0.000601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a45" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a51" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a52" order="S"/>
                           <bond atomRefs2="a13 a53" order="S"/>
                           <bond atomRefs2="a14 a53" order="S"/>
                           <bond atomRefs2="a15 a53" order="S"/>
                           <bond atomRefs2="a16 a53" order="S"/>
                        </bondArray>
                        <formula concise="AlO40W12"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">2873.0375380000055</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1S/Al.40O.12W">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:53;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;1;2;3;4;5;6;7;8;9;10;11;12/rA:53WWWWWWWWWWWWO4O4O4O4OOOOOOOOOOOOOOOOOOOOOOOOO1O1O1O1O1O1O1O1O1O1O1O1Al4/rB:;;;;;;;;;;;s1s5s11;s2s8s9;s3s6s12;s4s7s10;s8s10;s5s12;s7s9;s6s11;s2s12;s4s11;s3s9;s1s10;s3s7;s1s8;s4s6;s2s5;s5s11;s8s9;s6s12;s7s10;s1s11;s3s12;s4s10;s2s9;s2s8;s4s7;s1s5;s3s6;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s14s15s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0195469 0.0195456 0.0195393</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 1901 1905 1914 1914 1914 MxSgAt= 53 MxSgA2= 53.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 1901 1902 1911 1912 1914 MxSgAt= 53 MxSgA2= 53.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.53154611e-04 2.21104195e-02 3.66280023e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="53">74 74 74 74 74 74 74 74 74 74 74 74 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039513644 0.022874143 -0.043221950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039646914 0.048474135 -0.006898512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022323040 -0.012884805 0.057630774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022159476 -0.058097881 -0.006918266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039511060 0.022875764 -0.043225305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022154379 -0.058097184 -0.006915941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022328719 -0.012884559 0.057634654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039646951 0.048468946 -0.006896077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001171 0.025580044 0.057215025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061741410 0.009707976 -0.007175628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000270 -0.045815586 -0.043497326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061753432 0.009709457 -0.007174629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003909 0.001017443 0.193325544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002823 -0.182321592 -0.063697353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.158364629 0.091217434 -0.065391582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.158367761 0.091220253 -0.065393555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008321105 -0.004572664 0.000507784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008345356 -0.002131249 0.004292079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002249282 -0.001485035 -0.009276206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002256699 0.008328257 0.004308327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008321213 -0.004575853 0.000507954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002257459 0.008328188 0.004306747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002249452 -0.001483869 -0.009276143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008345364 -0.002129289 0.004288317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001788 0.002624238 -0.009318530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006119516 -0.006176112 0.004332444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001419 0.009495124 0.000656457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006119815 -0.006176808 0.004332301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007328294 0.004236304 0.013043971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007178179 -0.010675241 -0.008305626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012765219 0.007490652 0.003618033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012907947 -0.000929427 -0.008116631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007329073 0.004234772 0.013043757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012909198 -0.000927941 -0.008121393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012761278 0.007484766 0.003617458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007177401 -0.010676167 -0.008306135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000145 -0.014908762 0.003571261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005709223 0.011654064 -0.008198944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000441 -0.008299995 0.012894776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005708076 0.011651391 -0.008198237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011784634 -0.006885074 0.014613408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011838861 -0.016193370 0.001529965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008047357 0.004631653 -0.017780515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008006120 0.018144234 0.001498423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011784721 -0.006885220 0.014613752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008005942 0.018143422 0.001498342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008047964 0.004632151 -0.017782008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011838372 -0.016192371 0.001529915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000091 -0.009186336 -0.017607407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019848563 -0.002119379 0.001561719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000260 0.013506398 0.014566025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019855200 -0.002119738 0.001562057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004650 -0.000899703 0.000592628</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.193325544</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.036015496</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-4063.67271557092</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4063.67272756025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011989327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4063.67259320834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000134351911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4063.67272486842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131660076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4063.67273322639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008357976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4063.67273394762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000721233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4063.67273397588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4063.67273397819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4063.67273398006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001874</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-4063.67273398</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.517248887819e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.857683972390e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.649542844217e+04</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=    12474872 IEndB=    12474872 NGot=  2684354560 MDV=  2676035519</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2676035519 LenY=  2671896329</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT564742.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-11-27T00:40:52.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">W W W W W W W W W W W W O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Al</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">1.285092 1.287010 1.287242 1.285379 1.285091 1.285371 1.287256 1.287009 1.286606 1.287653 1.289716 1.287663 -0.832799 -0.833825 -0.831017 -0.831003 -0.547075 -0.545290 -0.545549 -0.545342 -0.547074 -0.545344 -0.545548 -0.545290 -0.547890 -0.547023 -0.547966 -0.547024 -0.534411 -0.534807 -0.534360 -0.534987 -0.534411 -0.534990 -0.534359 -0.534809 -0.535814 -0.535374 -0.534614 -0.535376 -0.516594 -0.516486 -0.516527 -0.516085 -0.516597 -0.516086 -0.516530 -0.516483 -0.516215 -0.516625 -0.516509 -0.516635 2.059653</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-5.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="248">-18.76230 -18.76225 -18.76225 -18.76221 -18.76221 -18.76219 -18.76219 -18.76211 -18.76024 -18.76024 -18.76021 -18.76020 -18.76018 -18.76016 -18.76016 -18.76014 -18.76013 -18.76012 -18.76005 -18.76004 -18.75969 -18.75968 -18.75964 -18.75964 -18.75959 -18.75959 -18.75958 -18.75958 -18.75953 -18.75953 -18.75950 -18.75933 -18.73171 -18.73170 -18.73167 -18.73155 -3.88685 -2.91789 -2.91787 -2.91786 -2.91779 -2.91776 -2.91775 -2.91774 -2.91773 -2.91773 -2.91771 -2.91765 -2.91764 -2.48891 -2.48890 -2.48890 -1.60751 -1.60742 -1.60742 -1.60735 -1.60561 -1.60559 -1.60558 -1.60552 -1.60552 -1.60513 -1.60510 -1.60509 -1.60494 -1.60464 -1.60461 -1.60460 -1.60364 -1.60363 -1.60362 -1.60342 -1.60341 -1.60337 -1.60326 -1.60326 -1.60125 -1.60124 -1.60120 -1.60086 -1.60083 -1.60082 -1.60064 -1.60062 -1.60043 -1.59988 -1.59985 -1.59985 -0.88558 -0.87001 -0.86995 -0.86992 -0.86246 -0.86240 -0.86236 -0.85022 -0.85019 -0.85019 -0.84966 -0.84619 -0.84616 -0.83962 -0.83961 -0.83950 -0.83519 -0.83517 -0.83045 -0.83038 -0.83037 -0.82695 -0.82692 -0.82688 -0.82208 -0.81804 -0.81802 -0.81798 -0.81759 -0.81755 -0.81755 -0.81719 -0.81716 -0.81713 -0.81703 -0.81699 -0.81172 -0.80689 -0.80688 -0.80678 -0.44596 -0.44227 -0.44224 -0.44222 -0.43315 -0.41865 -0.41864 -0.41856 -0.41721 -0.41719 -0.41710 -0.41276 -0.41268 -0.41132 -0.40515 -0.40514 -0.40506 -0.39268 -0.39264 -0.39046 -0.39042 -0.39031 -0.38626 -0.38618 -0.38617 -0.37084 -0.37081 -0.37074 -0.36903 -0.36901 -0.36901 -0.36231 -0.35319 -0.35313 -0.35307 -0.35256 -0.35250 -0.35248 -0.34639 -0.34639 -0.34634 -0.34611 -0.34609 -0.34308 -0.34292 -0.34290 -0.33927 -0.33925 -0.33874 -0.33872 -0.33867 -0.32568 -0.32564 -0.32484 -0.32482 -0.32481 -0.32197 -0.32189 -0.32056 -0.32053 -0.32044 -0.31284 -0.31198 -0.31192 -0.31187 -0.30853 -0.30444 -0.30441 -0.30425 -0.30247 -0.30030 -0.29501 -0.29498 -0.29494 -0.29486 -0.29456 -0.29443 -0.29439 -0.28840 -0.28839 -0.28834 -0.28138 -0.28137 -0.27928 -0.27925 -0.27919 -0.27385 -0.27382 -0.27380 -0.26746 -0.26741 -0.26739 -0.26415 -0.26410 -0.25802 -0.25802 -0.25799 -0.25221 -0.25216 -0.25216 -0.25034 -0.25034 -0.25030 -0.24940 -0.24732 -0.24727 -0.24726 -0.24724 -0.24724 -0.24714 -0.24384 -0.24382 -0.24382 -0.24347 -0.24339 -0.24337 -0.24283 -0.24273 -0.23386 -0.23384</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1504">-0.12844 -0.12833 -0.11521 -0.11506 -0.11504 -0.08838 -0.08835 -0.08825 -0.08824 -0.08793 -0.08780 -0.08776 -0.07771 -0.07770 -0.07762 -0.07558 -0.07557 -0.07554 -0.07446 -0.07438 -0.06532 -0.06527 -0.06518 -0.04853 -0.04838 -0.04835 -0.04421 -0.04408 -0.04403 -0.04399 -0.04392 -0.04387 -0.03904 -0.03899 -0.03895 -0.02453 0.01164 0.01732 0.01735 0.01738 0.01926 0.03066 0.03070 0.03075 0.04492 0.04514 0.04522 0.04524 0.04527 0.05360 0.05363 0.05366 0.05383 0.05386 0.05409 0.06078 0.06082 0.07157 0.07158 0.07162 0.09111 0.09113 0.09608 0.09610 0.09623 0.11701 0.11974 0.12009 0.12023 0.12036 0.12104 0.12113 0.12115 0.13862 0.13884 0.13896 0.14423 0.14424 0.14430 0.14732 0.14734 0.16001 0.16005 0.16029 0.16565 0.16568 0.16580 0.17476 0.17809 0.18766 0.18778 0.18787 0.19412 0.19422 0.19739 0.19749 0.19753 0.20959 0.20967 0.20985 0.21905 0.22594 0.22603 0.22617 0.22620 0.22626 0.22631 0.22756 0.23318 0.23342 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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">W W W W W W W W W W W W O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Al</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">1.339711 1.341332 1.340307 1.338586 1.339710 1.338585 1.340309 1.341332 1.338003 1.340893 1.340800 1.340896 -0.920161 -0.916982 -0.918917 -0.918915 -0.556567 -0.556136 -0.555536 -0.556486 -0.556565 -0.556486 -0.555536 -0.556138 -0.556458 -0.556862 -0.556924 -0.556862 -0.543255 -0.543106 -0.543022 -0.543444 -0.543255 -0.543444 -0.543021 -0.543107 -0.542995 -0.543899 -0.542588 -0.543897 -0.508309 -0.508567 -0.508023 -0.507890 -0.508309 -0.507889 -0.508025 -0.508567 -0.508073 -0.508117 -0.508283 -0.508118 1.888272</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-5.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2873.0375380000055</scalar>
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               <formula convention="iupac:inchi" inline="InChI=1S/Al.40O.12W">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:53;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;1;2;3;4;5;6;7;8;9;10;11;12/rA:53WWWWWWWWWWWWO4O4O4O4OOOOOOOOOOOOOOOOOOOOOOOOO1O1O1O1O1O1O1O1O1O1O1O1Al4/rB:;;;;;;;;;;;s1s5s11;s2s8s9;s3s6s12;s4s7s10;s8s10;s5s12;s7s9;s6s11;s2s12;s4s11;s3s9;s1s10;s3s7;s1s8;s4s6;s2s5;s5s11;s8s9;s6s12;s7s10;s1s11;s3s12;s4s10;s2s9;s2s8;s4s7;s1s5;s3s6;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s14s15s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2163</scalar>
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               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">MSEGADO</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">geometry connectivity</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RBP86</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2TZVP</scalar>
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               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#P</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RBP86/def2TZVP</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
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            </parameterList>
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                      formalCharge="-5"
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               <formula concise="AlO40W12"/>
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               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/Al.40O.12W">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:53;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;1;2;3;4;5;6;7;8;9;10;11;12/rA:53WWWWWWWWWWWWO4O4O4O4OOOOOOOOOOOOOOOOOOOOOOOOO1O1O1O1O1O1O1O1O1O1O1O1Al4/rB:;;;;;;;;;;;s1s5s11;s2s8s9;s3s6s12;s4s7s10;s8s10;s5s12;s7s9;s6s11;s2s12;s4s11;s3s9;s1s10;s3s7;s1s8;s4s6;s2s5;s5s11;s8s9;s6s12;s7s10;s1s11;s3s12;s4s10;s2s9;s2s8;s4s7;s1s5;s3s6;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s14s15s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">geometry connectivity</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">184 184 184 184 184 184 184 184 184 184 184 184 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 27</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 26.9815413</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">-5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -11.5300000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "AlW12_TZ_opt.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 14 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">13 24 26 33 39 41 14 21 28 36 37 42 15 23 25 34 40 43 16 22 27 35 38 44 13 18 28 29 39 45 15 20 27 31 40 46 16 19 25 32 38 47 14 17 26 30 37 48 14 19 23 30 36 49 16 17 24 32 35 50 13 20 22 29 33 51 15 18 21 31 34 52 53 53 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="76">2.2883 1.9341 1.9362 1.95 1.9495 1.741 2.2859 1.936 1.9338 1.9511 1.9498 1.7411 2.2853 1.9342 1.9355 1.9518 1.9499 1.741 2.288 1.935 1.9353 1.9495 1.9511 1.741 2.2884 1.934 1.9362 1.9499 1.9496 1.741 2.288 1.935 1.9353 1.9495 1.9511 1.741 2.2853 1.9342 1.9355 1.9518 1.9499 1.7411 2.2859 1.936 1.9338 1.9511 1.9498 1.7411 2.2902 1.9353 1.9353 1.9492 1.9492 1.7409 2.2886 1.9344 1.9361 1.9485 1.951 1.7409 2.2834 1.935 1.935 1.9506 1.9506 1.7411 2.2886 1.9361 1.9344 1.951 1.9485 1.7409 1.7597 1.7605 1.76 1.76</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="222">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="222">13 13 13 13 24 24 24 24 26 26 26 33 33 39 14 14 14 14 21 21 21 21 28 28 28 36 36 37 15 15 15 15 23 23 23 23 25 25 25 34 34 40 16 16 16 16 22 22 22 22 27 27 27 35 35 38 13 13 13 13 18 18 18 18 28 28 28 29 29 39 15 15 15 15 20 20 20 20 27 27 27 31 31 40 16 16 16 16 19 19 19 19 25 25 25 32 32 38 14 14 14 14 17 17 17 17 26 26 26 30 30 37 14 14 14 14 19 19 19 19 23 23 23 30 30 36 16 16 16 16 17 17 17 17 24 24 24 32 32 35 13 13 13 13 20 20 20 20 22 22 22 29 29 33 15 15 15 15 18 18 18 18 21 21 21 31 31 34 1 1 1 5 5 11 2 2 2 8 8 9 3 3 3 6 6 12 4 4 4 7 7 10 8 5 7 6 2 4 3 1 3 1 4 2 5 8 6 7 1 3 4 2 2 4 1 3 13 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="222">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 53 53 53 53 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="222">24 26 33 39 26 33 39 41 33 39 41 39 41 41 21 28 36 37 28 36 37 42 36 37 42 37 42 42 23 25 34 40 25 34 40 43 34 40 43 40 43 43 22 27 35 38 27 35 38 44 35 38 44 38 44 44 18 28 29 39 28 29 39 45 29 39 45 39 45 45 20 27 31 40 27 31 40 46 31 40 46 40 46 46 19 25 32 38 25 32 38 47 32 38 47 38 47 47 17 26 30 37 26 30 37 48 30 37 48 37 48 48 19 23 30 36 23 30 36 49 30 36 49 36 49 49 17 24 32 35 24 32 35 50 32 35 50 35 50 50 20 22 29 33 22 29 33 51 29 33 51 33 51 51 18 21 31 34 21 31 34 52 31 34 52 34 52 52 5 11 53 11 53 53 8 9 53 9 53 53 6 12 53 12 53 53 7 10 53 10 53 53 10 12 9 11 12 11 9 10 7 8 6 5 11 9 12 10 11 12 10 9 8 7 5 6 14 15 16 15 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="222">86.3185 86.2434 73.7978 73.8879 85.0137 89.8279 159.7632 101.1649 159.6771 89.4431 101.2135 88.6677 99.0678 99.0002 86.522 86.0114 73.9033 73.8494 85.1332 89.6092 160.0157 101.049 159.5197 89.7042 101.3278 88.5311 99.1037 98.8921 86.2025 86.6106 73.8025 73.855 84.9289 89.6208 159.6414 101.2266 159.9867 89.753 101.0933 88.7188 98.8523 99.0778 86.5433 86.2224 73.8603 73.7726 84.8384 89.7464 159.8736 101.1804 159.651 89.6241 101.2394 88.7817 99.05 98.8732 86.3191 86.243 73.7979 73.8876 85.0137 89.8287 159.7634 101.1651 159.6769 89.4422 101.2134 88.6677 99.0681 98.9999 86.5431 86.2226 73.8601 73.7727 84.8383 89.7474 159.8732 101.1807 159.6511 89.623 101.2391 88.7819 99.0502 98.8733 86.203 86.6098 73.8033 73.8551 84.9288 89.6215 159.642 101.2265 159.9868 89.7525 101.0931 88.719 98.8525 99.0772 86.5218 86.0111 73.9034 73.8494 85.1331 89.6097 160.0154 101.0492 159.5197 89.7036 101.3276 88.5312 99.1039 98.8921 86.3265 86.3267 73.838 73.8381 84.8073 89.6582 159.7207 101.1829 159.7207 89.6587 101.1829 88.8405 99.0254 99.0255 86.4529 86.2729 73.784 73.8185 84.8192 89.8107 159.8046 101.1773 159.6423 89.5406 101.2431 88.7945 99.0586 98.9377 86.2612 86.2613 73.9027 73.9027 84.88 89.6655 159.7409 101.2077 159.7408 89.6663 101.2077 88.7616 98.9877 98.9877 86.2726 86.4535 73.819 73.7848 84.8192 89.54 159.6429 101.2429 159.8055 89.8116 101.1769 88.7948 98.937 99.0582 93.9723 94.1134 122.1892 94.1132 122.1891 122.6205 94.0909 94.0205 122.4382 94.0204 122.4382 122.1727 94.123 94.1165 122.459 94.0403 122.126 122.3552 94.1235 94.0399 122.1263 94.1163 122.4603 122.3537 151.9243 152.1946 152.1604 152.0564 151.9238 152.0563 152.1604 152.1949 151.773 151.9591 152.181 151.959 118.1821 118.2342 118.2761 118.2917 118.182 118.2916 118.2767 118.2343 118.199 118.2437 118.2435 118.2444 109.5077 109.5027 109.5035 109.3906 109.391 109.5317</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="222">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">13 14 15 16 13 15 16 14 14 16 13 15 13 14 15 16 13 15 16 14 14 16 13 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">1 2 3 4 5 6 7 8 9 10 11 12 1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">41 42 43 44 45 46 47 48 49 50 51 52 41 42 43 44 45 46 47 48 49 50 51 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="24">24 21 23 22 18 20 19 17 19 17 20 18 24 21 23 22 18 20 19 17 19 17 20 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="24">-1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">187.4834</scalar>
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                        <array dataType="xsd:integer" dictRef="g:atom3" size="420">13 13 13 13 13 13 13 13 13 13 13 13 24 24 24 24 24 26 26 26 26 26 33 33 33 33 33 39 39 39 39 39 14 14 14 14 14 14 14 14 14 14 14 14 21 21 21 21 21 28 28 28 28 28 36 36 36 36 36 37 37 37 37 37 15 15 15 15 15 15 15 15 15 15 15 15 23 23 23 23 23 25 25 25 25 25 34 34 34 34 34 40 40 40 40 40 16 16 16 16 16 16 16 16 16 16 16 16 22 22 22 22 22 27 27 27 27 27 35 35 35 35 35 38 38 38 38 38 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 28 28 28 28 28 29 29 29 29 29 39 39 39 39 39 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 27 27 27 27 27 31 31 31 31 31 40 40 40 40 40 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 25 25 25 25 25 32 32 32 32 32 38 38 38 38 38 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 26 26 26 26 26 30 30 30 30 30 37 37 37 37 37 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 23 23 23 23 23 30 30 30 30 30 36 36 36 36 36 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 24 24 24 24 24 32 32 32 32 32 35 35 35 35 35 13 13 13 13 13 13 13 13 13 13 13 13 20 20 20 20 20 22 22 22 22 22 29 29 29 29 29 33 33 33 33 33 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 21 21 21 21 21 31 31 31 31 31 34 34 34 34 34 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="420">5 11 53 5 11 53 5 11 53 5 11 53 10 10 10 10 10 8 8 8 8 8 11 11 11 11 11 5 5 5 5 5 8 9 53 8 9 53 8 9 53 8 9 53 12 12 12 12 12 5 5 5 5 5 9 9 9 9 9 8 8 8 8 8 6 12 53 6 12 53 6 12 53 6 12 53 9 9 9 9 9 7 7 7 7 7 12 12 12 12 12 6 6 6 6 6 7 10 53 7 10 53 7 10 53 7 10 53 11 11 11 11 11 6 6 6 6 6 10 10 10 10 10 7 7 7 7 7 1 11 53 1 11 53 1 11 53 1 11 53 12 12 12 12 12 2 2 2 2 2 11 11 11 11 11 1 1 1 1 1 3 12 53 3 12 53 3 12 53 3 12 53 11 11 11 11 11 4 4 4 4 4 12 12 12 12 12 3 3 3 3 3 4 10 53 4 10 53 4 10 53 4 10 53 9 9 9 9 9 3 3 3 3 3 10 10 10 10 10 4 4 4 4 4 2 9 53 2 9 53 2 9 53 2 9 53 10 10 10 10 10 1 1 1 1 1 9 9 9 9 9 2 2 2 2 2 2 8 53 2 8 53 2 8 53 2 8 53 7 7 7 7 7 3 3 3 3 3 8 8 8 8 8 2 2 2 2 2 4 7 53 4 7 53 4 7 53 4 7 53 8 8 8 8 8 1 1 1 1 1 7 7 7 7 7 4 4 4 4 4 1 5 53 1 5 53 1 5 53 1 5 53 6 6 6 6 6 4 4 4 4 4 5 5 5 5 5 1 1 1 1 1 3 6 53 3 6 53 3 6 53 3 6 53 5 5 5 5 5 2 2 2 2 2 6 6 6 6 6 3 3 3 3 3 14 15 16 14 15 16 14 15 16 13 15 16 13 15 16 13 15 16 13 14 16 13 14 16 13 14 16 13 14 15 13 14 15 13 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="420">-175.1168 90.4625 -42.6862 -89.8813 175.6979 42.5492 93.9916 -0.4292 -133.5779 0.6245 -93.7963 133.055 57.2248 -29.3188 130.9997 45.3219 -129.7905 -58.3253 28.3001 -47.562 -132.2148 128.7197 0.5685 -85.6476 -10.6211 74.17 173.0723 -0.8301 11.5411 85.4206 -74.3432 -173.3137 -175.4912 90.1793 -42.4414 -90.1353 175.5353 42.9146 93.9113 -0.4181 -133.0388 0.713 -93.6164 133.7629 56.5431 -29.7436 130.4401 45.8203 -130.3598 -58.3855 28.4561 -47.2121 -132.2159 128.7738 0.5563 -85.9365 -11.0508 74.1642 172.9353 -0.9461 10.202 84.9869 -74.607 -173.5927 -175.3868 90.2538 -42.7205 -90.252 175.3887 42.4144 93.9041 -0.4552 -133.4296 0.4729 -93.8865 133.1392 57.2946 -29.6332 131.0863 45.7958 -129.9632 -56.3202 30.1624 -44.5868 -130.1612 130.6356 0.6057 -85.5499 -11.5983 74.158 173.1464 -0.6278 11.3232 85.915 -74.1287 -172.8893 -175.2833 90.2868 -42.3872 -90.2363 175.3339 42.6599 93.9796 -0.4503 -133.1242 0.4724 -93.9574 133.3686 56.856 -29.6574 130.7018 44.9379 -130.1223 -57.5176 29.3464 -45.8008 -131.2794 129.7479 0.5983 -85.8765 -11.5795 74.0498 172.8414 -0.6269 11.7704 85.5481 -74.1642 -173.1342 175.1161 -90.4631 42.6854 89.8805 -175.6986 -42.5501 -93.9916 0.4293 133.5778 -0.6245 93.7964 -133.0551 -57.2234 29.3198 -130.9982 -45.3184 129.7914 58.3261 -28.2999 47.5651 132.2154 -128.7197 -0.5686 85.6478 10.6187 -74.1698 -173.0717 0.8301 -11.5433 -85.4204 74.3432 173.3141 175.2818 -90.2882 42.388 90.2348 -175.3352 -42.659 -93.9801 0.45 133.1262 -0.4728 93.9573 -133.3665 -56.856 29.6575 -130.7016 -44.9346 130.1222 57.5173 -29.3465 45.8033 131.2792 -129.7482 -0.5979 85.8765 11.5771 -74.0493 -172.841 0.6274 -11.7735 -85.5481 74.1644 173.1346 175.3867 -90.2543 42.7186 90.2519 -175.3891 -42.4162 -93.9037 0.4553 133.4282 -0.4725 93.8865 -133.1406 -57.2931 29.6338 -131.0856 -45.7928 129.9636 56.3206 -30.1625 44.5884 130.1618 -130.6358 -0.6058 85.5501 11.597 -74.1582 -173.1461 0.6274 -11.3253 -85.9148 74.1291 172.8899 175.4906 -90.1799 42.4407 90.1347 -175.5358 -42.9152 -93.9114 0.4181 133.0387 -0.713 93.6165 -133.7629 -56.5443 29.7422 -130.4415 -45.8198 130.3581 58.3852 -28.4562 47.2131 132.2156 -128.7741 -0.5562 85.9362 11.0494 -74.1641 -172.9353 0.9461 -10.2038 -84.9869 74.6072 173.5931 -175.3142 90.2908 -42.5116 -90.2913 175.3137 42.5113 93.9764 -0.4186 -133.2211 0.4187 -93.9763 133.2212 57.2876 -29.3512 131.114 45.3882 -129.7526 -57.288 29.3507 -45.3872 -131.1144 129.7521 0.5554 -85.719 -11.8169 74.0563 173.0112 -0.5554 11.8154 85.7189 -74.0563 -173.0112 -175.1841 90.3793 -42.6661 -90.1536 175.4098 42.3644 93.9805 -0.4561 -133.5015 0.45 -93.9865 132.968 56.6259 -29.9472 130.39 44.3994 -130.4126 -57.065 29.7047 -45.5875 -130.879 130.0992 0.6049 -85.7559 -11.3294 74.0956 172.9545 -0.5983 12.116 85.6542 -74.0551 -173.036 -175.4073 90.3027 -42.5522 -90.3036 175.4064 42.5515 93.8611 -0.4289 -133.2838 0.4288 -93.8612 133.2839 56.7841 -29.7903 130.674 45.1611 -130.2291 -56.7842 29.7901 -45.159 -130.6741 130.2289 0.5696 -85.6355 -11.5109 74.1653 173.0694 -0.5694 11.5087 85.6355 -74.1651 -173.0693 -175.4105 90.1534 -42.3656 -90.3801 175.1838 42.6648 93.9864 -0.4497 -132.9687 0.4561 -93.98 133.501 57.0641 -29.7063 130.8785 45.588 -130.1005 -56.6237 29.9491 -44.3951 -130.3886 130.4142 0.5978 -85.6545 -12.1186 74.0555 173.0361 -0.6049 11.3279 85.7564 -74.096 -172.9542 -59.7672 -179.7101 60.1766 59.7678 -60.1751 179.7116 -179.9999 60.0572 -60.056 -60.1351 59.8764 179.8522 60.1356 -179.8529 -59.8771 -179.9998 -59.9883 59.9875 -179.7332 60.2522 -59.6372 -59.7318 -179.7464 60.3641 60.0235 -59.9911 -179.8805 59.7306 179.7459 -60.3649 179.7346 -60.2501 59.6391 -60.0228 59.9926 179.8818</array>
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                               size="420">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="153">0.00091 0.00113 0.00114 0.00116 0.00200 0.00204 0.00218 0.00223 0.00249 0.00281 0.00281 0.00293 0.00307 0.00308 0.00323 0.00328 0.00487 0.00500 0.00795 0.00808 0.00822 0.01101 0.01115 0.01120 0.01144 0.01145 0.01152 0.01201 0.01212 0.01216 0.01343 0.01347 0.01456 0.01486 0.01498 0.01500 0.01598 0.01622 0.02672 0.02754 0.02768 0.03055 0.03070 0.03123 0.03398 0.03437 0.03447 0.03464 0.03470 0.03488 0.03568 0.03581 0.03960 0.04152 0.04183 0.04250 0.04457 0.04525 0.04542 0.04639 0.04734 0.04739 0.04760 0.05240 0.05270 0.05314 0.05349 0.05380 0.05682 0.05691 0.05753 0.05788 0.05812 0.06321 0.06333 0.06349 0.06359 0.06400 0.06404 0.06819 0.06860 0.06874 0.07286 0.07311 0.07375 0.07713 0.08237 0.08548 0.08553 0.08578 0.09292 0.09392 0.10045 0.10199 0.10204 0.10210 0.10473 0.10512 0.10520 0.10544 0.10550 0.10583 0.10596 0.10632 0.10698 0.11134 0.11361 0.11416 0.11418 0.12523 0.12580 0.12615 0.13215 0.13220 0.13238 0.13936 0.13982 0.14016 0.15440 0.15622 0.16729 0.16738 0.16834 0.17675 0.17749 0.17769 0.17832 0.17878 0.18918 0.22454 0.22470 0.22560 0.22960 0.23009 0.23050 0.23104 0.23174 0.23474 0.23495 0.23553 0.26204 0.46755 0.46755 0.46777 0.46820 0.46828 0.46892 0.46927 0.46943 0.47829 0.47840 0.47890 0.49598</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 59.06 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00041527 0.00000061</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000109 0.00000062</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="742">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="742">4.32435 3.65483 3.65883 3.68488 3.68410 3.28999 4.31982 3.65853 3.65436 3.68706 3.68465 3.29029 4.31868 3.65504 3.65755 3.68844 3.68481 3.29011 4.32368 3.65663 3.65726 3.68402 3.68700 3.29001 4.32436 3.65481 3.65884 3.68487 3.68412 3.28998 4.32370 3.65661 3.65728 3.68401 3.68701 3.29001 4.31864 3.65503 3.65757 3.68843 3.68482 3.29011 4.31982 3.65852 3.65437 3.68705 3.68465 3.29029 4.32780 3.65725 3.65725 3.68348 3.68347 3.28990 4.32492 3.65555 3.65864 3.68216 3.68687 3.28987 4.31493 3.65669 3.65667 3.68612 3.68611 3.29018 4.32485 3.65866 3.65554 3.68689 3.68215 3.28988 3.32531 3.32687 3.32584 3.32583 1.50654 1.50523 1.28801 1.28959 1.48377 1.56779 2.78839 1.76566 2.78689 1.56108 1.76651 1.54754 1.72906 1.72788 1.51009 1.50118 1.28986 1.28892 1.48585 1.56398 2.79280 1.76364 2.78414 1.56563 1.76850 1.54516 1.72969 1.72599 1.50452 1.51164 1.28810 1.28901 1.48229 1.56418 2.78627 1.76674 2.79229 1.56649 1.76441 1.54844 1.72530 1.72923 1.51047 1.50486 1.28911 1.28758 1.48071 1.56637 2.79032 1.76593 2.78644 1.56424 1.76696 1.54953 1.72875 1.72566 1.50655 1.50522 1.28802 1.28958 1.48377 1.56781 2.78840 1.76566 2.78689 1.56106 1.76651 1.54754 1.72907 1.72787 1.51046 1.50487 1.28910 1.28758 1.48071 1.56639 2.79031 1.76594 2.78644 1.56422 1.76696 1.54954 1.72875 1.72566 1.50453 1.51163 1.28811 1.28902 1.48229 1.56419 2.78628 1.76674 2.79230 1.56648 1.76441 1.54844 1.72530 1.72922 1.51009 1.50118 1.28986 1.28891 1.48585 1.56398 2.79280 1.76364 2.78414 1.56562 1.76850 1.54516 1.72969 1.72599 1.50668 1.50668 1.28872 1.28872 1.48017 1.56483 2.78765 1.76598 2.78765 1.56484 1.76597 1.55056 1.72832 1.72832 1.50889 1.50575 1.28777 1.28838 1.48037 1.56749 2.78912 1.76588 2.78628 1.56278 1.76703 1.54976 1.72890 1.72679 1.50554 1.50554 1.28985 1.28985 1.48144 1.56496 2.78800 1.76641 2.78800 1.56497 1.76641 1.54918 1.72766 1.72766 1.50574 1.50890 1.28838 1.28779 1.48037 1.56277 2.78629 1.76702 2.78913 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1.56704 1.76556 1.55046 1.72763 1.72955 1.64053 1.64243 2.13250 1.64243 2.13250 2.14027 1.64165 1.64142 2.13564 1.64142 2.13564 2.13469 1.64304 1.64221 2.13627 1.64159 2.13227 2.13569 1.64304 1.64159 2.13227 1.64221 2.13627 2.13569 2.65267 2.65638 2.65565 2.65414 2.65267 2.65414 2.65565 2.65638 2.64896 2.65255 2.65465 2.65255 2.06293 2.06304 2.06397 2.06506 2.06293 2.06506 2.06397 2.06304 2.06415 2.06365 2.06377 2.06365 1.91285 1.91056 1.91056 1.90917 1.90917 1.91150 3.27255 3.27356 3.27166 3.27642 3.27255 3.27642 3.27166 3.27356 3.27197 3.27397 3.27141 3.27196 3.26393 3.26255 3.26817 3.26386 3.01925 3.01933 3.01501 3.02064 3.26376 3.26358 3.26336 3.26580 -3.05655 1.57882 -0.74504 -1.56858 3.06679 0.74293 1.64061 -0.00721 -2.33106 0.01154 -1.63627 2.32305 0.99813 -0.51167 2.28567 0.79254 -2.26580 -1.02104 0.49131 -0.83353 -2.31039 2.24392 0.00955 -1.49569 -0.18538 1.29406 3.01992 -0.01534 0.19835 1.48930 -1.29844 -3.02593 -3.06153 1.57485 -0.74259 -1.57185 3.06453 0.74709 1.63973 -0.00708 -2.32451 0.01297 -1.63384 2.33191 0.98891 -0.51728 2.27770 0.80000 -2.27364 -1.02153 0.49340 -0.82868 -2.30984 2.24481 0.00940 -1.49929 -0.19099 1.29377 3.01823 -0.01723 0.17918 1.48293 -1.30194 -3.02992 -3.06088 1.57516 -0.74482 -1.57466 3.06138 0.74140 1.63935 -0.00779 -2.32777 0.00890 -1.63824 2.32497 0.99899 -0.51762 2.28661 0.79957 -2.26918 -0.98617 0.52379 -0.78216 -2.27440 2.27730 0.01037 -1.49389 -0.20182 1.29366 3.02133 -0.01181 0.19550 1.49814 -1.29443 -3.01845 -3.05910 1.57636 -0.74030 -1.57405 3.06141 0.74475 1.64016 -0.00757 -2.32423 0.00890 -1.63883 2.32769 0.99137 -0.51886 2.28032 0.78434 -2.27249 -1.00472 0.51145 -0.80258 -2.29245 2.26376 0.01006 -1.49931 -0.20002 1.29256 3.01629 -0.01181 0.20351 1.49261 -1.29559 -3.02223 3.05655 -1.57882 0.74504 1.56858 -3.06679 -0.74293 -1.64061 0.00721 2.33106 -0.01154 1.63627 -2.32305 -0.99813 0.51167 -2.28567 -0.79254 2.26580 1.02104 -0.49131 0.83353 2.31039 -2.24392 -0.00955 1.49569 0.18538 -1.29406 -3.01992 0.01534 -0.19835 -1.48930 1.29844 3.02593 3.05910 -1.57636 0.74030 1.57405 -3.06141 -0.74475 -1.64016 0.00757 2.32423 -0.00890 1.63883 -2.32769 -0.99137 0.51886 -2.28032 -0.78434 2.27249 1.00472 -0.51145 0.80258 2.29245 -2.26376 -0.01006 1.49931 0.20002 -1.29256 -3.01629 0.01181 -0.20351 -1.49261 1.29559 3.02223 3.06088 -1.57516 0.74482 1.57466 -3.06138 -0.74140 -1.63935 0.00779 2.32777 -0.00890 1.63824 -2.32497 -0.99899 0.51762 -2.28661 -0.79956 2.26918 0.98617 -0.52379 0.78216 2.27440 -2.27730 -0.01037 1.49389 0.20182 -1.29366 -3.02133 0.01181 -0.19550 -1.49814 1.29443 3.01845 3.06153 -1.57485 0.74259 1.57185 -3.06453 -0.74709 -1.63973 0.00708 2.32451 -0.01297 1.63384 -2.33191 -0.98891 0.51728 -2.27770 -0.80000 2.27364 1.02153 -0.49340 0.82868 2.30984 -2.24481 -0.00940 1.49929 0.19099 -1.29377 -3.01823 0.01723 -0.17918 -1.48293 1.30194 3.02992 -3.05986 1.57631 -0.74177 -1.57631 3.05986 0.74177 1.63994 -0.00708 -2.32516 0.00708 -1.63994 2.32516 0.99846 -0.51356 2.28797 0.78974 -2.26530 -0.99846 0.51356 -0.78974 -2.28797 2.26530 0.00940 -1.49618 -0.20753 1.29319 3.02004 -0.00940 0.20753 1.49618 -1.29319 -3.02004 -3.05747 1.57722 -0.74315 -1.57411 3.06058 0.74021 1.64069 -0.00781 -2.32818 0.00757 -1.64092 2.32189 0.98890 -0.52168 2.27662 0.77486 -2.27468 -0.99552 0.51851 -0.79246 -2.28375 2.27028 0.01036 -1.49656 -0.20075 1.29278 3.01916 -0.01005 0.21252 1.49477 -1.29218 -3.02051 -3.06076 1.57637 -0.74219 -1.57637 3.06076 0.74219 1.63885 -0.00720 -2.32577 0.00720 -1.63885 2.32577 0.98978 -0.52113 2.27939 0.78442 -2.27359 -0.98978 0.52113 -0.78442 -2.27939 2.27359 0.00957 -1.49483 -0.20383 1.29379 3.02078 -0.00956 0.20383 1.49483 -1.29379 -3.02078 -3.06058 1.57411 -0.74021 -1.57722 3.05747 0.74315 1.64092 -0.00757 -2.32189 0.00781 -1.64069 2.32818 0.99552 -0.51851 2.28375 0.79246 -2.27028 -0.98890 0.52168 -0.77486 -2.27662 2.27468 0.01005 -1.49477 -0.21252 1.29218 3.02051 -0.01036 0.20075 1.49656 -1.29278 -3.01916 -1.04335 -3.13727 1.05056 1.04335 -1.05056 3.13727 3.14159 1.04768 -1.04768 -1.04767 1.04709 3.14076 1.04767 -3.14076 -1.04709 3.14159 -1.04683 1.04683 -3.13749 1.04953 -1.04271 -1.04292 -3.13908 1.05187 1.04868 -1.04748 -3.13972 1.04292 3.13908 -1.05187 3.13749 -1.04953 1.04271 -1.04868 1.04748 3.13972</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000077 0.000014 0.005180 0.000415</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.962089e-06</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2TZVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  404 DFT=T Ex=B Corr=P86 ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0195469 0.0195456 0.0195393</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 1901 1902 1911 1912 1914 MxSgAt= 53 MxSgA2= 53.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-4063.67273398664</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4063.67273398724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4063.67273398989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002645</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-4063.67273399</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">3</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.517248943257e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.857683962559e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.649542828842e+04</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=    12474872 IEndB=    12474872 NGot=  2684354560 MDV=  2676035519</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2676035519 LenY=  2671896329</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     54 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778)</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2684352269 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 610000000 NMat= 64 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 64 NMatS0= 64 NMatT0= 0 NMatD0= 64 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 74.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 3.81D-13 1.00D-09 XBig12= 2.00D+03 1.02D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 64 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 3.81D-13 1.00D-09 XBig12= 8.53D+02 2.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 3.81D-13 1.00D-09 XBig12= 2.01D+01 2.93D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 3 Test12= 3.81D-13 1.00D-09 XBig12= 4.00D-01 2.98D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 4 Test12= 3.81D-13 1.00D-09 XBig12= 5.53D-03 4.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 5 Test12= 3.81D-13 1.00D-09 XBig12= 1.09D-05 1.60D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 6 Test12= 3.81D-13 1.00D-09 XBig12= 4.35D-08 1.43D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">145 vectors produced by pass 7 Test12= 3.81D-13 1.00D-09 XBig12= 9.61D-11 4.43D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 8 Test12= 3.81D-13 1.00D-09 XBig12= 3.24D-13 2.12D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 9 Test12= 3.81D-13 1.00D-09 XBig12= 3.62D-14 7.13D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 10 Test12= 3.81D-13 1.00D-09 XBig12= 4.16D-14 6.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 11 Test12= 3.81D-13 1.00D-09 XBig12= 4.88D-14 7.14D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">28 vectors produced by pass 12 Test12= 3.81D-13 1.00D-09 XBig12= 1.96D-14 4.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">28 vectors produced by pass 13 Test12= 3.81D-13 1.00D-09 XBig12= 4.66D-14 8.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">28 vectors produced by pass 14 Test12= 3.81D-13 1.00D-09 XBig12= 3.75D-14 5.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">28 vectors produced by pass 15 Test12= 3.81D-13 1.00D-09 XBig12= 3.07D-14 5.17D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 16 Test12= 3.81D-13 1.00D-09 XBig12= 1.69D-14 3.53D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 17 Test12= 3.81D-13 1.00D-09 XBig12= 2.31D-14 4.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 18 Test12= 3.81D-13 1.00D-09 XBig12= 2.30D-14 4.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 19 Test12= 3.81D-13 1.00D-09 XBig12= 1.63D-14 3.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 20 Test12= 3.81D-13 1.00D-09 XBig12= 2.75D-14 5.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 21 Test12= 3.81D-13 1.00D-09 XBig12= 2.98D-14 5.47D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 22 Test12= 3.81D-13 1.00D-09 XBig12= 2.63D-14 4.85D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 23 Test12= 3.81D-13 1.00D-09 XBig12= 2.70D-14 5.15D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 24 Test12= 3.81D-13 1.00D-09 XBig12= 1.55D-14 3.78D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 25 Test12= 3.81D-13 1.00D-09 XBig12= 1.90D-14 4.03D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 26 Test12= 3.81D-13 1.00D-09 XBig12= 1.81D-14 4.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 27 Test12= 3.81D-13 1.00D-09 XBig12= 1.06D-14 3.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 28 Test12= 3.81D-13 1.00D-09 XBig12= 1.36D-14 3.71D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 29 Test12= 3.81D-13 1.00D-09 XBig12= 1.84D-14 4.09D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 30 Test12= 3.81D-13 1.00D-09 XBig12= 5.47D-15 2.21D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 31 Test12= 3.81D-13 1.00D-09 XBig12= 1.24D-14 3.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 32 Test12= 3.81D-13 1.00D-09 XBig12= 1.37D-14 3.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 33 Test12= 3.81D-13 1.00D-09 XBig12= 1.94D-14 4.25D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 34 Test12= 3.81D-13 1.00D-09 XBig12= 1.37D-14 4.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 35 Test12= 3.81D-13 1.00D-09 XBig12= 1.68D-14 3.65D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 36 Test12= 3.81D-13 1.00D-09 XBig12= 2.04D-14 4.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 37 Test12= 3.81D-13 1.00D-09 XBig12= 2.08D-14 4.67D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 38 Test12= 3.81D-13 1.00D-09 XBig12= 1.17D-14 3.76D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 39 Test12= 3.81D-13 1.00D-09 XBig12= 9.63D-15 3.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 40 Test12= 3.81D-13 1.00D-09 XBig12= 2.22D-14 4.23D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 41 Test12= 3.81D-13 1.00D-09 XBig12= 1.87D-14 3.83D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 42 Test12= 3.81D-13 1.00D-09 XBig12= 2.07D-14 3.82D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 43 Test12= 3.81D-13 1.00D-09 XBig12= 2.00D-14 5.56D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 44 Test12= 3.81D-13 1.00D-09 XBig12= 2.06D-14 4.17D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 45 Test12= 3.81D-13 1.00D-09 XBig12= 1.27D-14 3.21D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 46 Test12= 3.81D-13 1.00D-09 XBig12= 2.08D-14 4.17D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 47 Test12= 3.81D-13 1.00D-09 XBig12= 1.25D-14 3.30D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 48 Test12= 3.81D-13 1.00D-09 XBig12= 2.29D-14 5.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 49 Test12= 3.81D-13 1.00D-09 XBig12= 7.85D-15 2.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 50 Test12= 3.81D-13 1.00D-09 XBig12= 1.61D-14 3.77D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 51 Test12= 3.81D-13 1.00D-09 XBig12= 1.65D-14 3.41D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 52 Test12= 3.81D-13 1.00D-09 XBig12= 1.48D-14 3.57D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 53 Test12= 3.81D-13 1.00D-09 XBig12= 1.50D-14 3.76D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 54 Test12= 3.81D-13 1.00D-09 XBig12= 2.48D-14 4.27D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 55 Test12= 3.81D-13 1.00D-09 XBig12= 1.66D-14 3.89D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 56 Test12= 3.81D-13 1.00D-09 XBig12= 2.57D-14 4.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 57 Test12= 3.81D-13 1.00D-09 XBig12= 2.15D-14 4.98D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 58 Test12= 3.81D-13 1.00D-09 XBig12= 1.84D-14 3.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 59 Test12= 3.81D-13 1.00D-09 XBig12= 1.96D-14 4.25D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 60 Test12= 3.81D-13 1.00D-09 XBig12= 1.67D-14 3.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 61 Test12= 3.81D-13 1.00D-09 XBig12= 1.45D-14 3.27D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 62 Test12= 3.81D-13 1.00D-09 XBig12= 1.28D-14 3.11D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 63 Test12= 3.81D-13 1.00D-09 XBig12= 1.37D-14 3.84D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 64 Test12= 3.81D-13 1.00D-09 XBig12= 1.79D-14 4.56D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 65 Test12= 3.81D-13 1.00D-09 XBig12= 1.30D-14 3.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 66 Test12= 3.81D-13 1.00D-09 XBig12= 1.18D-14 2.81D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 67 Test12= 3.81D-13 1.00D-09 XBig12= 1.35D-14 3.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 68 Test12= 3.81D-13 1.00D-09 XBig12= 1.67D-14 4.41D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 69 Test12= 3.81D-13 1.00D-09 XBig12= 2.35D-14 4.39D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 70 Test12= 3.81D-13 1.00D-09 XBig12= 1.66D-14 3.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 71 Test12= 3.81D-13 1.00D-09 XBig12= 7.53D-15 2.61D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 72 Test12= 3.81D-13 1.00D-09 XBig12= 1.49D-14 2.96D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 73 Test12= 3.81D-13 1.00D-09 XBig12= 1.44D-14 3.91D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 74 Test12= 3.81D-13 1.00D-09 XBig12= 1.51D-14 3.56D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 75 Test12= 3.81D-13 1.00D-09 XBig12= 8.69D-15 2.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 76 Test12= 3.81D-13 1.00D-09 XBig12= 5.64D-15 1.96D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 77 Test12= 3.81D-13 1.00D-09 XBig12= 7.15D-15 2.45D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 78 Test12= 3.81D-13 1.00D-09 XBig12= 1.74D-14 3.99D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 79 Test12= 3.81D-13 1.00D-09 XBig12= 2.21D-14 4.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 80 Test12= 3.81D-13 1.00D-09 XBig12= 8.90D-15 2.89D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 81 Test12= 3.81D-13 1.00D-09 XBig12= 1.56D-14 3.82D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 82 Test12= 3.81D-13 1.00D-09 XBig12= 1.66D-14 3.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 83 Test12= 3.81D-13 1.00D-09 XBig12= 1.61D-14 3.23D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 84 Test12= 3.81D-13 1.00D-09 XBig12= 1.60D-14 3.63D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 85 Test12= 3.81D-13 1.00D-09 XBig12= 7.91D-15 2.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 86 Test12= 3.81D-13 1.00D-09 XBig12= 1.64D-14 3.72D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 87 Test12= 3.81D-13 1.00D-09 XBig12= 6.80D-15 2.63D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 88 Test12= 3.81D-13 1.00D-09 XBig12= 6.90D-15 2.34D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 89 Test12= 3.81D-13 1.00D-09 XBig12= 1.30D-14 3.21D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 90 Test12= 3.81D-13 1.00D-09 XBig12= 1.13D-14 3.78D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 91 Test12= 3.81D-13 1.00D-09 XBig12= 1.74D-14 3.79D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 92 Test12= 3.81D-13 1.00D-09 XBig12= 1.05D-14 2.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 93 Test12= 3.81D-13 1.00D-09 XBig12= 1.17D-14 2.79D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 94 Test12= 3.81D-13 1.00D-09 XBig12= 1.80D-14 5.04D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 95 Test12= 3.81D-13 1.00D-09 XBig12= 1.28D-14 3.15D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 96 Test12= 3.81D-13 1.00D-09 XBig12= 1.29D-14 3.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 97 Test12= 3.81D-13 1.00D-09 XBig12= 1.15D-14 3.31D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 98 Test12= 3.81D-13 1.00D-09 XBig12= 1.41D-14 3.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 99 Test12= 3.81D-13 1.00D-09 XBig12= 1.01D-14 2.70D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass100 Test12= 3.81D-13 1.00D-09 XBig12= 1.17D-14 3.43D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass101 Test12= 3.81D-13 1.00D-09 XBig12= 1.58D-14 3.89D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass102 Test12= 3.81D-13 1.00D-09 XBig12= 1.46D-14 3.08D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass103 Test12= 3.81D-13 1.00D-09 XBig12= 1.77D-14 3.82D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass104 Test12= 3.81D-13 1.00D-09 XBig12= 1.46D-14 3.57D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass105 Test12= 3.81D-13 1.00D-09 XBig12= 1.40D-14 3.29D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass106 Test12= 3.81D-13 1.00D-09 XBig12= 8.81D-15 2.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass107 Test12= 3.81D-13 1.00D-09 XBig12= 1.21D-14 3.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass108 Test12= 3.81D-13 1.00D-09 XBig12= 1.06D-14 3.56D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass109 Test12= 3.81D-13 1.00D-09 XBig12= 1.38D-14 3.22D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass110 Test12= 3.81D-13 1.00D-09 XBig12= 1.35D-14 3.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass111 Test12= 3.81D-13 1.00D-09 XBig12= 1.50D-14 3.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass112 Test12= 3.81D-13 1.00D-09 XBig12= 9.59D-15 2.78D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass113 Test12= 3.81D-13 1.00D-09 XBig12= 1.27D-14 2.97D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass114 Test12= 3.81D-13 1.00D-09 XBig12= 1.13D-14 3.19D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass115 Test12= 3.81D-13 1.00D-09 XBig12= 1.75D-14 3.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass116 Test12= 3.81D-13 1.00D-09 XBig12= 1.56D-14 3.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass117 Test12= 3.81D-13 1.00D-09 XBig12= 1.61D-14 3.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass118 Test12= 3.81D-13 1.00D-09 XBig12= 1.01D-14 2.91D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass119 Test12= 3.81D-13 1.00D-09 XBig12= 8.18D-15 2.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass120 Test12= 3.81D-13 1.00D-09 XBig12= 9.14D-15 2.65D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass121 Test12= 3.81D-13 1.00D-09 XBig12= 1.30D-14 2.99D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass122 Test12= 3.81D-13 1.00D-09 XBig12= 1.84D-14 3.64D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass123 Test12= 3.81D-13 1.00D-09 XBig12= 8.65D-15 2.62D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass124 Test12= 3.81D-13 1.00D-09 XBig12= 8.44D-15 2.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass125 Test12= 3.81D-13 1.00D-09 XBig12= 1.48D-14 3.72D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass126 Test12= 3.81D-13 1.00D-09 XBig12= 1.17D-14 3.14D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass127 Test12= 3.81D-13 1.00D-09 XBig12= 1.77D-14 3.53D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass128 Test12= 3.81D-13 1.00D-09 XBig12= 1.56D-14 3.69D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass129 Test12= 3.81D-13 1.00D-09 XBig12= 9.64D-15 2.77D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass130 Test12= 3.81D-13 1.00D-09 XBig12= 1.23D-14 3.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass131 Test12= 3.81D-13 1.00D-09 XBig12= 8.60D-15 2.17D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass132 Test12= 3.81D-13 1.00D-09 XBig12= 1.35D-14 2.91D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass133 Test12= 3.81D-13 1.00D-09 XBig12= 1.31D-14 3.11D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass134 Test12= 3.81D-13 1.00D-09 XBig12= 1.52D-14 3.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass135 Test12= 3.81D-13 1.00D-09 XBig12= 1.84D-14 3.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass136 Test12= 3.81D-13 1.00D-09 XBig12= 1.07D-14 2.98D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass137 Test12= 3.81D-13 1.00D-09 XBig12= 8.80D-15 2.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass138 Test12= 3.81D-13 1.00D-09 XBig12= 1.02D-14 4.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass139 Test12= 3.81D-13 1.00D-09 XBig12= 1.55D-14 3.62D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass140 Test12= 3.81D-13 1.00D-09 XBig12= 2.16D-14 4.34D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass141 Test12= 3.81D-13 1.00D-09 XBig12= 1.47D-14 3.58D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass142 Test12= 3.81D-13 1.00D-09 XBig12= 1.20D-14 3.28D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass143 Test12= 3.81D-13 1.00D-09 XBig12= 1.19D-14 2.81D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass144 Test12= 3.81D-13 1.00D-09 XBig12= 1.01D-14 2.43D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass145 Test12= 3.81D-13 1.00D-09 XBig12= 1.08D-14 3.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass146 Test12= 3.81D-13 1.00D-09 XBig12= 1.26D-14 3.11D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass147 Test12= 3.81D-13 1.00D-09 XBig12= 1.06D-14 2.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass148 Test12= 3.81D-13 1.00D-09 XBig12= 1.12D-14 2.82D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass149 Test12= 3.81D-13 1.00D-09 XBig12= 4.97D-15 2.30D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass150 Test12= 3.81D-13 1.00D-09 XBig12= 9.97D-15 2.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass151 Test12= 3.81D-13 1.00D-09 XBig12= 1.15D-14 4.09D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass152 Test12= 3.81D-13 1.00D-09 XBig12= 1.68D-14 3.48D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass153 Test12= 3.81D-13 1.00D-09 XBig12= 1.30D-14 2.76D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass154 Test12= 3.81D-13 1.00D-09 XBig12= 1.23D-14 3.00D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass155 Test12= 3.81D-13 1.00D-09 XBig12= 1.78D-14 4.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass156 Test12= 3.81D-13 1.00D-09 XBig12= 1.89D-14 3.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass157 Test12= 3.81D-13 1.00D-09 XBig12= 1.37D-14 3.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass158 Test12= 3.81D-13 1.00D-09 XBig12= 1.52D-14 3.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass159 Test12= 3.81D-13 1.00D-09 XBig12= 1.17D-14 3.25D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass160 Test12= 3.81D-13 1.00D-09 XBig12= 1.25D-14 3.39D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass161 Test12= 3.81D-13 1.00D-09 XBig12= 8.92D-15 2.34D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass162 Test12= 3.81D-13 1.00D-09 XBig12= 8.07D-15 2.28D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass163 Test12= 3.81D-13 1.00D-09 XBig12= 1.49D-14 3.07D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass164 Test12= 3.81D-13 1.00D-09 XBig12= 1.14D-14 2.98D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass165 Test12= 3.81D-13 1.00D-09 XBig12= 1.02D-14 2.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass166 Test12= 3.81D-13 1.00D-09 XBig12= 1.18D-14 3.15D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass167 Test12= 3.81D-13 1.00D-09 XBig12= 1.50D-14 3.00D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass168 Test12= 3.81D-13 1.00D-09 XBig12= 7.86D-15 2.25D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass169 Test12= 3.81D-13 1.00D-09 XBig12= 1.69D-14 3.38D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass170 Test12= 3.81D-13 1.00D-09 XBig12= 2.31D-14 4.10D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass171 Test12= 3.81D-13 1.00D-09 XBig12= 3.54D-14 4.84D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass172 Test12= 3.81D-13 1.00D-09 XBig12= 1.30D-14 3.47D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass173 Test12= 3.81D-13 1.00D-09 XBig12= 1.08D-14 2.71D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass174 Test12= 3.81D-13 1.00D-09 XBig12= 1.39D-14 2.78D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass175 Test12= 3.81D-13 1.00D-09 XBig12= 1.21D-14 2.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass176 Test12= 3.81D-13 1.00D-09 XBig12= 1.05D-14 2.87D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass177 Test12= 3.81D-13 1.00D-09 XBig12= 9.76D-15 2.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass178 Test12= 3.81D-13 1.00D-09 XBig12= 1.63D-14 3.34D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass179 Test12= 3.81D-13 1.00D-09 XBig12= 1.11D-14 2.66D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass180 Test12= 3.81D-13 1.00D-09 XBig12= 1.49D-14 3.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass181 Test12= 3.81D-13 1.00D-09 XBig12= 1.66D-14 3.08D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass182 Test12= 3.81D-13 1.00D-09 XBig12= 1.31D-14 3.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass183 Test12= 3.81D-13 1.00D-09 XBig12= 1.37D-14 2.82D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass184 Test12= 3.81D-13 1.00D-09 XBig12= 1.55D-14 3.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass185 Test12= 3.81D-13 1.00D-09 XBig12= 8.96D-15 2.34D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass186 Test12= 3.81D-13 1.00D-09 XBig12= 1.63D-14 3.35D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass187 Test12= 3.81D-13 1.00D-09 XBig12= 7.96D-15 2.24D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass188 Test12= 3.81D-13 1.00D-09 XBig12= 1.24D-14 3.53D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass189 Test12= 3.81D-13 1.00D-09 XBig12= 1.72D-14 3.38D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass190 Test12= 3.81D-13 1.00D-09 XBig12= 6.82D-15 2.16D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass191 Test12= 3.81D-13 1.00D-09 XBig12= 1.07D-14 2.91D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass192 Test12= 3.81D-13 1.00D-09 XBig12= 1.17D-14 3.57D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass193 Test12= 3.81D-13 1.00D-09 XBig12= 1.58D-14 3.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass194 Test12= 3.81D-13 1.00D-09 XBig12= 1.24D-14 3.14D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass195 Test12= 3.81D-13 1.00D-09 XBig12= 6.72D-15 2.28D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass196 Test12= 3.81D-13 1.00D-09 XBig12= 6.92D-15 2.79D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass197 Test12= 3.81D-13 1.00D-09 XBig12= 7.88D-15 2.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass198 Test12= 3.81D-13 1.00D-09 XBig12= 1.07D-14 2.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass199 Test12= 3.81D-13 1.00D-09 XBig12= 1.05D-14 2.41D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass200 Test12= 3.81D-13 1.00D-09 XBig12= 9.08D-15 2.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass201 Test12= 3.81D-13 1.00D-09 XBig12= 1.09D-14 2.83D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass202 Test12= 3.81D-13 1.00D-09 XBig12= 7.71D-15 2.39D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass203 Test12= 3.81D-13 1.00D-09 XBig12= 1.21D-14 2.93D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass204 Test12= 3.81D-13 1.00D-09 XBig12= 1.01D-14 2.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass205 Test12= 3.81D-13 1.00D-09 XBig12= 1.05D-14 2.65D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass206 Test12= 3.81D-13 1.00D-09 XBig12= 7.37D-15 2.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass207 Test12= 3.81D-13 1.00D-09 XBig12= 1.14D-14 3.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass208 Test12= 3.81D-13 1.00D-09 XBig12= 8.22D-15 2.67D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass209 Test12= 3.81D-13 1.00D-09 XBig12= 6.44D-15 2.10D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass210 Test12= 3.81D-13 1.00D-09 XBig12= 5.15D-15 1.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass211 Test12= 3.81D-13 1.00D-09 XBig12= 8.80D-15 2.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass212 Test12= 3.81D-13 1.00D-09 XBig12= 1.08D-14 3.09D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass213 Test12= 3.81D-13 1.00D-09 XBig12= 6.12D-15 2.07D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass214 Test12= 3.81D-13 1.00D-09 XBig12= 1.24D-14 2.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass215 Test12= 3.81D-13 1.00D-09 XBig12= 1.37D-14 3.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass216 Test12= 3.81D-13 1.00D-09 XBig12= 9.22D-15 2.64D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass217 Test12= 3.81D-13 1.00D-09 XBig12= 1.05D-14 2.58D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass218 Test12= 3.81D-13 1.00D-09 XBig12= 9.24D-15 2.61D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass219 Test12= 3.81D-13 1.00D-09 XBig12= 6.78D-15 2.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass220 Test12= 3.81D-13 1.00D-09 XBig12= 7.83D-15 2.34D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass221 Test12= 3.81D-13 1.00D-09 XBig12= 1.15D-14 2.58D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass222 Test12= 3.81D-13 1.00D-09 XBig12= 9.10D-15 2.97D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass223 Test12= 3.81D-13 1.00D-09 XBig12= 1.20D-14 2.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass224 Test12= 3.81D-13 1.00D-09 XBig12= 7.79D-15 2.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass225 Test12= 3.81D-13 1.00D-09 XBig12= 7.08D-15 2.10D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass226 Test12= 3.81D-13 1.00D-09 XBig12= 7.55D-15 2.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass227 Test12= 3.81D-13 1.00D-09 XBig12= 1.04D-14 2.64D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass228 Test12= 3.81D-13 1.00D-09 XBig12= 1.47D-14 3.06D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass229 Test12= 3.81D-13 1.00D-09 XBig12= 1.45D-14 3.21D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass230 Test12= 3.81D-13 1.00D-09 XBig12= 1.48D-14 3.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass231 Test12= 3.81D-13 1.00D-09 XBig12= 1.61D-14 3.29D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass232 Test12= 3.81D-13 1.00D-09 XBig12= 1.15D-14 2.62D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass233 Test12= 3.81D-13 1.00D-09 XBig12= 8.50D-15 2.47D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass234 Test12= 3.81D-13 1.00D-09 XBig12= 1.03D-14 2.48D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass235 Test12= 3.81D-13 1.00D-09 XBig12= 1.14D-14 2.93D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass236 Test12= 3.81D-13 1.00D-09 XBig12= 1.19D-14 2.82D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass237 Test12= 3.81D-13 1.00D-09 XBig12= 1.01D-14 2.69D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass238 Test12= 3.81D-13 1.00D-09 XBig12= 9.28D-15 2.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass239 Test12= 3.81D-13 1.00D-09 XBig12= 1.48D-14 3.13D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass240 Test12= 3.81D-13 1.00D-09 XBig12= 8.87D-15 2.70D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass241 Test12= 3.81D-13 1.00D-09 XBig12= 5.86D-15 1.89D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass242 Test12= 3.81D-13 1.00D-09 XBig12= 1.27D-14 2.64D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass243 Test12= 3.81D-13 1.00D-09 XBig12= 1.00D-14 2.86D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass244 Test12= 3.81D-13 1.00D-09 XBig12= 1.10D-14 3.04D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass245 Test12= 3.81D-13 1.00D-09 XBig12= 1.18D-14 3.03D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass246 Test12= 3.81D-13 1.00D-09 XBig12= 7.82D-15 2.10D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass247 Test12= 3.81D-13 1.00D-09 XBig12= 1.36D-14 3.08D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass248 Test12= 3.81D-13 1.00D-09 XBig12= 1.47D-14 2.86D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass249 Test12= 3.81D-13 1.00D-09 XBig12= 1.08D-14 2.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass250 Test12= 3.81D-13 1.00D-09 XBig12= 1.13D-14 2.53D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass251 Test12= 3.81D-13 1.00D-09 XBig12= 1.31D-14 2.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass252 Test12= 3.81D-13 1.00D-09 XBig12= 8.94D-15 2.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass253 Test12= 3.81D-13 1.00D-09 XBig12= 1.00D-14 2.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass254 Test12= 3.81D-13 1.00D-09 XBig12= 7.79D-15 2.04D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass255 Test12= 3.81D-13 1.00D-09 XBig12= 1.06D-14 2.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass256 Test12= 3.81D-13 1.00D-09 XBig12= 8.41D-15 2.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass257 Test12= 3.81D-13 1.00D-09 XBig12= 9.96D-15 2.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass258 Test12= 3.81D-13 1.00D-09 XBig12= 8.79D-15 2.64D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass259 Test12= 3.81D-13 1.00D-09 XBig12= 9.52D-15 2.66D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass260 Test12= 3.81D-13 1.00D-09 XBig12= 1.06D-14 2.70D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass261 Test12= 3.81D-13 1.00D-09 XBig12= 7.38D-15 2.13D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass262 Test12= 3.81D-13 1.00D-09 XBig12= 7.17D-15 2.14D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass263 Test12= 3.81D-13 1.00D-09 XBig12= 8.06D-15 2.16D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass264 Test12= 3.81D-13 1.00D-09 XBig12= 1.20D-14 3.06D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass265 Test12= 3.81D-13 1.00D-09 XBig12= 8.54D-15 2.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass266 Test12= 3.81D-13 1.00D-09 XBig12= 8.12D-15 2.56D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass267 Test12= 3.81D-13 1.00D-09 XBig12= 1.16D-14 2.96D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass268 Test12= 3.81D-13 1.00D-09 XBig12= 6.35D-15 2.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass269 Test12= 3.81D-13 1.00D-09 XBig12= 6.72D-15 2.16D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass270 Test12= 3.81D-13 1.00D-09 XBig12= 9.42D-15 2.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass271 Test12= 3.81D-13 1.00D-09 XBig12= 6.15D-15 2.01D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass272 Test12= 3.81D-13 1.00D-09 XBig12= 7.10D-15 2.15D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass273 Test12= 3.81D-13 1.00D-09 XBig12= 1.03D-14 2.74D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass274 Test12= 3.81D-13 1.00D-09 XBig12= 7.87D-15 2.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass275 Test12= 3.81D-13 1.00D-09 XBig12= 7.13D-15 2.29D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass276 Test12= 3.81D-13 1.00D-09 XBig12= 9.07D-15 2.53D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass277 Test12= 3.81D-13 1.00D-09 XBig12= 1.19D-14 2.95D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass278 Test12= 3.81D-13 1.00D-09 XBig12= 5.90D-15 1.97D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass279 Test12= 3.81D-13 1.00D-09 XBig12= 6.92D-15 2.07D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass280 Test12= 3.81D-13 1.00D-09 XBig12= 5.96D-15 2.34D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass281 Test12= 3.81D-13 1.00D-09 XBig12= 6.04D-15 2.05D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass282 Test12= 3.81D-13 1.00D-09 XBig12= 6.17D-15 1.87D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass283 Test12= 3.81D-13 1.00D-09 XBig12= 7.84D-15 1.95D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass284 Test12= 3.81D-13 1.00D-09 XBig12= 1.14D-14 2.74D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass285 Test12= 3.81D-13 1.00D-09 XBig12= 5.75D-15 1.91D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass286 Test12= 3.81D-13 1.00D-09 XBig12= 6.05D-15 2.23D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass287 Test12= 3.81D-13 1.00D-09 XBig12= 1.05D-14 2.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass288 Test12= 3.81D-13 1.00D-09 XBig12= 8.77D-15 2.21D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass289 Test12= 3.81D-13 1.00D-09 XBig12= 8.60D-15 2.14D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass290 Test12= 3.81D-13 1.00D-09 XBig12= 7.37D-15 2.08D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass291 Test12= 3.81D-13 1.00D-09 XBig12= 7.15D-15 2.25D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass292 Test12= 3.81D-13 1.00D-09 XBig12= 8.53D-15 2.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass293 Test12= 3.81D-13 1.00D-09 XBig12= 1.18D-14 3.64D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass294 Test12= 3.81D-13 1.00D-09 XBig12= 6.70D-15 1.99D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass295 Test12= 3.81D-13 1.00D-09 XBig12= 8.01D-15 2.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass296 Test12= 3.81D-13 1.00D-09 XBig12= 1.00D-14 2.13D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass297 Test12= 3.81D-13 1.00D-09 XBig12= 7.13D-15 2.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass298 Test12= 3.81D-13 1.00D-09 XBig12= 1.07D-14 2.67D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass299 Test12= 3.81D-13 1.00D-09 XBig12= 7.78D-15 2.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass300 Test12= 3.81D-13 1.00D-09 XBig12= 1.13D-14 2.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass301 Test12= 3.81D-13 1.00D-09 XBig12= 1.05D-14 2.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass302 Test12= 3.81D-13 1.00D-09 XBig12= 8.29D-15 2.05D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass303 Test12= 3.81D-13 1.00D-09 XBig12= 6.12D-15 2.08D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass304 Test12= 3.81D-13 1.00D-09 XBig12= 6.39D-15 2.24D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass305 Test12= 3.81D-13 1.00D-09 XBig12= 9.13D-15 2.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass306 Test12= 3.81D-13 1.00D-09 XBig12= 7.94D-15 2.16D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass307 Test12= 3.81D-13 1.00D-09 XBig12= 8.54D-15 2.29D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass308 Test12= 3.81D-13 1.00D-09 XBig12= 9.52D-15 2.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass309 Test12= 3.81D-13 1.00D-09 XBig12= 1.09D-14 3.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass310 Test12= 3.81D-13 1.00D-09 XBig12= 6.43D-15 2.01D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass311 Test12= 3.81D-13 1.00D-09 XBig12= 7.04D-15 1.83D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass312 Test12= 3.81D-13 1.00D-09 XBig12= 1.01D-14 2.39D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">4 vectors produced by pass313 Test12= 3.81D-13 1.00D-09 XBig12= 6.82D-15 2.00D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.21D-13</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 2986 with 162 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 1166.74 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">1167.127 0.0001166 .201 -0.001 -0.1801166 .905</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1802.474 -0.0011801 .602 0.000 -0.2701801 .572</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1934630.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-11-28T10:22:52.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="53">W W W W W W W W W W W W O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Al</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="53">1.339717 1.341335 1.340306 1.338585 1.339716 1.338584 1.340308 1.341335 1.338001 1.340894 1.340804 1.340897 -0.920162 -0.916984 -0.918919 -0.918917 -0.556567 -0.556137 -0.555537 -0.556487 -0.556566 -0.556487 -0.555538 -0.556138 -0.556460 -0.556863 -0.556926 -0.556862 -0.543256 -0.543107 -0.543022 -0.543444 -0.543256 -0.543445 -0.543021 -0.543108 -0.542994 -0.543898 -0.542587 -0.543897 -0.508313 -0.508567 -0.508021 -0.507888 -0.508313 -0.507887 -0.508022 -0.508568 -0.508072 -0.508117 -0.508285 -0.508118 1.888274</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-5.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">W W W W W W W W W W W W O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Al</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">1.339717 1.341335 1.340306 1.338585 1.339716 1.338584 1.340308 1.341335 1.338001 1.340894 1.340804 1.340897 -0.920162 -0.916984 -0.918919 -0.918917 -0.556567 -0.556137 -0.555537 -0.556487 -0.556566 -0.556487 -0.555538 -0.556138 -0.556460 -0.556863 -0.556926 -0.556862 -0.543256 -0.543107 -0.543022 -0.543444 -0.543256 -0.543445 -0.543021 -0.543108 -0.542994 -0.543898 -0.542587 -0.543897 -0.508313 -0.508567 -0.508021 -0.507888 -0.508313 -0.507887 -0.508022 -0.508568 -0.508072 -0.508117 -0.508285 -0.508118 1.888274</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-5.00001</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.98192871e-05 -3.75897621e-04 1.51380262e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.16712688e+03 -3.54602691e-04 1.16620112e+03 -1.04038210e-03 -1.80082468e-01 1.16690503e+03</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.6804 -3.9478 -3.8083 -0.0002 0.0002 0.0004 28.4883 65.7137 66.3037</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="153">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="153">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="153">28.4844 65.7078 66.3023 66.7363 80.4948 81.3636 99.1283 99.8898 100.2459 101.1275 103.3375 103.3667 104.6893 105.1335 132.1147 132.8888 133.5273 142.5495 143.9648 145.9540 148.1496 150.3730 151.0896 156.9796 159.1374 159.4673 159.6067 164.1407 173.0687 173.4534 173.9685 177.1695 178.1389 179.0847 182.9860 183.6840 183.9302 194.1196 195.5366 195.8568 196.2107 200.6686 204.2558 204.4318 205.0853 205.3732 205.4182 205.4601 206.2498 210.7730 211.2103 212.8074 216.4434 226.3694 226.7281 226.7745 235.0577 236.4382 236.6825 260.4760 262.2422 268.3707 286.1105 286.6269 287.6849 295.7395 295.7703 299.0889 306.7607 309.6460 315.2538 316.6623 319.6027 326.1955 327.8761 328.7726 347.3796 350.2806 350.5580 351.8953 353.4676 353.6446 359.8334 360.7022 361.1650 366.0004 378.1717 382.5949 384.8199 393.2576 393.8439 394.4730 426.1463 427.9832 454.1912 455.6939 455.7524 462.4460 466.3620 467.8435 475.4998 505.6393 520.3418 521.1468 521.2082 521.6150 521.6448 522.2176 523.9324 524.3156 525.8653 526.1624 527.6350 528.6205 528.8225 529.2904 529.3204 529.4240 530.1918 531.3329 532.3673 534.3264 574.7069 591.3109 592.1853 593.4083 704.0863 704.2998 705.2404 762.3789 768.6464 769.0060 770.2855 815.2766 815.4409 816.3421 829.2130 830.7430 830.9614 832.2893 832.5718 917.5754 917.8358 917.8625 925.0281 925.4355 925.4940 925.9221 926.1470 945.2508 946.7968 947.0206 947.4706</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="153">91.4997 80.1154 80.7705 80.3977 68.7279 69.7572 66.5523 68.4571 68.7730 40.1685 41.2084 42.3946 87.7692 86.4254 45.7388 45.5950 44.8742 24.7819 24.7255 25.0188 20.7978 21.6224 21.1238 17.3506 17.3470 16.7932 19.6345 24.0669 44.5913 44.6554 41.5486 17.8686 18.0018 18.1713 29.4119 29.8984 29.7039 17.4745 29.2434 29.0795 29.2242 18.6552 22.1879 23.8702 17.7582 17.0295 29.0408 19.6789 29.3273 18.4867 16.6792 32.9019 21.1281 21.4771 21.5373 21.4937 16.6754 16.7838 16.6840 18.4598 18.3305 17.3546 16.2389 16.2636 16.2682 18.2288 18.2982 18.2286 17.2002 17.3905 17.4835 17.4488 17.3532 17.0500 16.9296 16.9301 19.0843 19.0856 18.5133 18.7457 18.5055 18.2279 19.1067 18.8878 18.6866 19.2731 16.4221 16.5814 16.5374 16.7538 16.7364 16.7828 18.0495 17.9909 18.3073 18.1670 18.3049 16.3848 16.2455 16.2337 16.1616 16.0725 16.9878 17.4923 17.3866 17.2414 16.9220 17.6936 16.5138 16.4444 16.5587 16.1844 16.5342 16.5768 16.1152 16.5839 16.5691 16.6045 17.0906 16.2312 16.3539 17.2163 16.0148 16.0093 16.0101 16.0090 16.7712 16.7774 16.7763 16.0697 17.8409 17.8736 17.8652 16.9014 16.9082 16.8969 16.8487 16.7481 16.8347 16.7827 16.7555 16.9883 16.9891 16.9879 16.6496 16.6572 16.6382 16.6579 16.6652 17.4052 17.0056 16.9986 17.0109</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="153">0.0437 0.2038 0.2092 0.2110 0.2624 0.2721 0.3853 0.4024 0.4072 0.2420 0.2593 0.2669 0.5668 0.5628 0.4704 0.4744 0.4714 0.2967 0.3019 0.3140 0.2689 0.2881 0.2841 0.2519 0.2588 0.2516 0.2947 0.3820 0.7869 0.7916 0.7409 0.3305 0.3366 0.3434 0.5802 0.5943 0.5921 0.3880 0.6588 0.6572 0.6629 0.4426 0.5454 0.5878 0.4401 0.4232 0.7220 0.4894 0.7350 0.4839 0.4384 0.8779 0.5832 0.6484 0.6523 0.6513 0.5428 0.5528 0.5507 0.7379 0.7427 0.7364 0.7832 0.7872 0.7933 0.9394 0.9431 0.9607 0.9536 0.9824 1.0238 1.0309 1.0444 1.0689 1.0723 1.0782 1.3569 1.3797 1.3405 1.3677 1.3622 1.3431 1.4576 1.4479 1.4361 1.5211 1.3837 1.4300 1.4429 1.5266 1.5295 1.5387 1.9312 1.9416 2.2251 2.2227 2.2401 2.0645 2.0817 2.0935 2.1530 2.4211 2.7100 2.7991 2.7828 2.7639 2.7130 2.8430 2.6708 2.6635 2.6979 2.6399 2.7121 2.7292 2.6552 2.7373 2.7352 2.7421 2.8306 2.6998 2.7308 2.8960 3.1165 3.2980 3.3080 3.3214 4.8985 4.9033 4.9161 5.5030 6.2104 6.2276 6.2454 6.6189 6.6242 6.6344 6.8257 6.8101 6.8488 6.8495 6.8431 8.4272 8.4324 8.4323 8.3939 8.4052 8.3966 8.4143 8.4221 9.1627 8.9816 8.9822 8.9972</array>
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                     </module>
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               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-4063.471253</scalar>
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               </property>
               <property>
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                        x3="-2.78346034"
                        y3="-1.60896633"
                        z3="4.15814051"/>
                  <atom elementType="O"
                        id="a42"
                        x3="2.78190044"
                        y3="-4.4595567"
                        z3="0.13241422"/>
                  <atom elementType="O"
                        id="a43"
                        x3="2.47326254"
                        y3="1.42473527"
                        z3="-4.41749491"/>
                  <atom elementType="O"
                        id="a44"
                        x3="-2.4704383"
                        y3="4.63910407"
                        z3="0.12695084"/>
                  <atom elementType="O"
                        id="a45"
                        x3="2.78346604"
                        y3="-1.60895707"
                        z3="4.15814198"/>
                  <atom elementType="O"
                        id="a46"
                        x3="2.47045136"
                        y3="4.63909955"
                        z3="0.12696381"/>
                  <atom elementType="O"
                        id="a47"
                        x3="-2.47327285"
                        y3="1.42472627"
                        z3="-4.41749053"/>
                  <atom elementType="O"
                        id="a48"
                        x3="-2.7819168"
                        y3="-4.45954813"
                        z3="0.13240263"/>
                  <atom elementType="O"
                        id="a49"
                        x3="0.00000787"
                        y3="-2.85062081"
                        z3="-4.41684274"/>
                  <atom elementType="O"
                        id="a50"
                        x3="-5.2557171"
                        y3="-0.18016729"
                        z3="0.12652978"/>
                  <atom elementType="O"
                        id="a51"
                        x3="-0.00001158"
                        y3="3.21453546"
                        z3="4.16510227"/>
                  <atom elementType="O"
                        id="a52"
                        x3="5.25571346"
                        y3="-0.18017431"
                        z3="0.12650392"/>
                  <atom elementType="Al"
                        id="a53"
                        x3="-0.00000264"
                        y3="0.00192721"
                        z3="0.0006011"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a45" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a46" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a47" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a48" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a49" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a50" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a51" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a52" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a14 a53" order="S"/>
                  <bond atomRefs2="a15 a53" order="S"/>
                  <bond atomRefs2="a16 a53" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2873.0375380000055</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/Al.40O.12W">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:53;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;1;2;3;4;5;6;7;8;9;10;11;12/rA:53WWWWWWWWWWWWO4O4O4O4OOOOOOOOOOOOOOOOOOOOOOOOO1O1O1O1O1O1O1O1O1O1O1O1Al4/rB:;;;;;;;;;;;s1s5s11;s2s8s9;s3s6s12;s4s7s10;s8s10;s5s12;s7s9;s6s11;s2s12;s4s11;s3s9;s1s10;s3s7;s1s8;s4s6;s2s5;s5s11;s8s9;s6s12;s7s10;s1s11;s3s12;s4s10;s2s9;s2s8;s4s7;s1s5;s3s6;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s14s15s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
