<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250804</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-2018</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:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.98576"
                        y3="-0.45995"
                        z3="0.33878"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.6797"
                        y3="1.52975"
                        z3="-1.56951"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.73752"
                        y3="0.30921"
                        z3="1.37596"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.54363"
                        y3="-0.24085"
                        z3="0.25937"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.54568"
                        y3="-1.09001"
                        z3="-0.59398"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.79679"
                        y3="-1.26205"
                        z3="0.13285"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.42084"
                        y3="0.15156"
                        z3="0.32487"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.79808"
                        y3="0.05644"
                        z3="1.04806"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.85925"
                        y3="-0.40239"
                        z3="-0.59224"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.94505"
                        y3="1.16948"
                        z3="0.39331"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.44379"
                        y3="1.09965"
                        z3="1.05366"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.34375"
                        y3="-2.35206"
                        z3="-0.96394"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.75626"
                        y3="-0.87712"
                        z3="0.24009"/>
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                        x3="-1.74756"
                        y3="-2.17407"
                        z3="-0.66152"/>
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                        x3="2.7937"
                        y3="-1.85824"
                        z3="-1.14028"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.12327"
                        y3="-2.26275"
                        z3="0.00707"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.80267"
                        y3="-0.82671"
                        z3="1.6547"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.46665"
                        y3="1.45195"
                        z3="1.18088"/>
                  <atom elementType="C"
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                        y3="0.62615"
                        z3="-1.7044"/>
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                        id="a20"
                        x3="-2.63841"
                        y3="-0.50524"
                        z3="2.47515"/>
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                        y3="-0.26826"
                        z3="-1.10753"/>
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                        id="a22"
                        x3="-3.84076"
                        y3="2.08795"
                        z3="-0.15634"/>
                  <atom elementType="C"
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                        x3="3.71121"
                        y3="1.9222"
                        z3="-1.19344"/>
                  <atom elementType="C"
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                        y3="1.15149"
                        z3="-0.99228"/>
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                        x3="5.04803"
                        y3="1.62619"
                        z3="-0.52153"/>
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                        x3="4.96405"
                        y3="0.49324"
                        z3="0.46393"/>
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                        x3="0.34168"
                        y3="-0.5357"
                        z3="-1.54567"/>
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                        x3="-0.62119"
                        y3="-1.72124"
                        z3="1.13573"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.60811"
                        y3="0.57872"
                        z3="-0.69113"/>
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                        x3="0.85907"
                        y3="1.6551"
                        z3="-0.59599"/>
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                        id="a31"
                        x3="1.61084"
                        y3="1.8124"
                        z3="0.99921"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.3294"
                        y3="0.77997"
                        z3="2.10906"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.87677"
                        y3="2.11759"
                        z3="1.09234"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.96072"
                        y3="-2.8252"
                        z3="-1.88124"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.27956"
                        y3="-3.11502"
                        z3="-0.16897"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.68254"
                        y3="-1.01955"
                        z3="0.85185"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.31051"
                        y3="-3.18699"
                        z3="-0.74711"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.85488"
                        y3="-1.80499"
                        z3="-1.69939"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.50312"
                        y3="-2.49001"
                        z3="-0.56895"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.11646"
                        y3="-1.9166"
                        z3="-2.19024"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.79914"
                        y3="-2.88609"
                        z3="-0.60891"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.03504"
                        y3="-2.79176"
                        z3="0.97634"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.23094"
                        y3="-1.83501"
                        z3="1.59996"/>
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                        id="a44"
                        x3="2.53349"
                        y3="-0.21857"
                        z3="2.20424"/>
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                        id="a45"
                        x3="0.8882"
                        y3="-0.88268"
                        z3="2.25297"/>
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                        id="a46"
                        x3="-2.79848"
                        y3="2.13712"
                        z3="1.7383"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.37796"
                        y3="1.35926"
                        z3="1.80593"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.11933"
                        y3="0.8365"
                        z3="-2.21223"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.7346"
                        y3="0.19084"
                        z3="-2.48955"/>
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                        id="a50"
                        x3="-2.13206"
                        y3="-1.47812"
                        z3="2.46922"/>
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                        id="a51"
                        x3="-2.04002"
                        y3="0.16208"
                        z3="3.10516"/>
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                        id="a52"
                        x3="-3.60459"
                        y3="-0.64356"
                        z3="2.97049"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.9699"
                        y3="-0.90118"
                        z3="-1.57178"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.33708"
                        y3="-0.28613"
                        z3="-1.82461"/>
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                        id="a55"
                        x3="-2.93243"
                        y3="2.36493"
                        z3="-0.72922"/>
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                        id="a56"
                        x3="-4.38704"
                        y3="3.03986"
                        z3="0.00889"/>
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                        id="a57"
                        x3="3.03557"
                        y3="2.43482"
                        z3="-0.47948"/>
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                        id="a58"
                        x3="3.85646"
                        y3="2.6317"
                        z3="-2.03189"/>
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                        id="a59"
                        x3="5.44202"
                        y3="2.52777"
                        z3="-0.00447"/>
                  <atom elementType="H"
                        id="a60"
                        x3="5.82279"
                        y3="1.3694"
                        z3="-1.27768"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a60" order="S"/>
                  <bond atomRefs2="a25 a59" order="S"/>
               </bondArray>
               <formula concise="C23H34O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H34O3/c1-21-11-7-16(24)14-15(21)5-6-17-18(21)8-12-22(2)19(17)9-13-23(22)10-3-4-20(25)26-23/h15,17-19H,3-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,23,25,16,14,22,11,12,19,18,10,15,21,13,24,6,7,5,26,8,4,9,2,3,1/CRV:16.3,20.3,24.1,25.1/rA:60OO1O1CCCCCCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s1s4;s4;s7s10;s5;s8;s6;s9s12;s13s14;s4;s8;s9;s8;s13;s18;s19;s2s21s22;s23;s1s3s25;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;/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-16438.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=000250804.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</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=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</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">1/7=-1,11=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=3,19=2,28=1,40=-1,79=1/1,7</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">000250804</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">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 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">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">9 26 24 26 5 9 10 17 6 12 27 7 14 28 8 11 29 13 18 20 15 19 11 30 31 32 33 15 34 35 16 21 36 16 37 38 39 40 41 42 43 44 45 22 46 47 23 48 49 50 51 52 24 53 54 24 55 56 25 57 58 26 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.4626 1.3716 1.211 1.2099 1.5637 1.5755 1.5379 1.5353 1.5363 1.5384 1.1201 1.5571 1.5384 1.1169 1.5585 1.5442 1.1179 1.5628 1.5531 1.5419 1.557 1.5311 1.5394 1.1054 1.1062 1.1087 1.1069 1.5419 1.1009 1.1037 1.5411 1.5397 1.1192 1.5321 1.1065 1.1068 1.1085 1.1 1.1067 1.1078 1.0968 1.0981 1.0942 1.5273 1.1075 1.109 1.5289 1.1081 1.1102 1.0968 1.0956 1.0945 1.5095 1.11 1.1107 1.5125 1.109 1.1099 1.5252 1.1086 1.1079 1.5039 1.1115 1.1126</array>
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                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="133">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">9 5 5 5 9 9 10 4 4 4 6 6 12 5 5 5 7 7 14 6 6 6 8 8 11 7 7 7 13 13 18 1 1 1 4 4 15 4 4 4 11 11 30 7 7 7 10 10 32 5 5 5 15 15 34 8 8 8 16 16 21 6 6 6 16 16 37 9 9 9 12 12 39 13 13 13 14 14 41 4 4 4 43 43 44 8 8 8 22 22 46 9 9 9 23 23 48 8 8 8 50 50 51 13 13 13 24 24 53 18 18 18 24 24 55 19 19 19 25 25 57 2 2 21 23 23 23 26 26 59 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">1 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 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">26 9 10 17 10 17 17 6 12 27 12 27 27 7 14 28 14 28 28 8 11 29 11 29 29 13 18 20 18 20 20 4 15 19 15 19 19 11 30 31 30 31 31 10 32 33 32 33 33 15 34 35 34 35 35 16 21 36 21 36 36 16 37 38 37 38 38 12 39 40 39 40 40 14 41 42 41 42 42 43 44 45 44 45 45 22 46 47 46 47 47 23 48 49 48 49 49 50 51 52 51 52 52 24 53 54 53 54 54 24 55 56 55 56 56 25 57 58 57 58 58 21 22 22 26 59 60 59 60 60 3 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="133">125.457 100.5017 107.2849 113.3545 117.7817 108.1331 109.66 111.1189 104.2207 108.1293 118.3757 107.353 107.2267 107.8722 111.2318 109.4799 110.7434 108.9975 108.4859 110.8531 111.223 107.5747 112.1855 107.2782 107.4764 109.7774 111.4235 111.1123 108.4833 108.928 107.0216 107.6457 102.6905 112.1504 104.5356 116.4212 112.2456 110.2973 110.8047 110.2683 109.4911 109.536 106.3608 113.3424 109.7262 109.4886 109.1682 109.0371 105.7996 104.6323 111.8671 111.3284 111.687 111.0061 106.4282 111.3114 112.7696 107.5094 109.7304 107.9492 107.3534 111.34 109.787 110.2699 109.5988 109.9654 105.7257 107.386 108.9384 111.9154 111.1214 111.5988 105.8984 112.5041 109.8612 109.2562 109.7595 109.7517 105.4663 111.7958 110.84 112.0495 105.915 107.8532 108.1127 113.875 109.8291 109.0787 109.3185 109.0868 105.296 112.7368 109.5357 109.6147 110.4811 109.0526 105.1379 111.4648 111.5249 111.9304 106.9325 107.3299 107.3891 113.4076 109.7246 110.2495 109.5271 108.4865 105.1075 111.2676 110.8331 110.3268 109.0292 109.798 105.4156 110.1047 110.8659 110.1173 109.8901 110.0463 105.7338 121.9598 121.902 116.0986 112.7021 110.9892 110.8379 109.0282 108.0799 104.8641 114.7739 120.2361 124.9468</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="133">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="230">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="230">26 26 26 9 9 9 9 9 10 10 10 17 17 17 5 5 5 10 10 10 17 17 17 5 5 5 9 9 9 17 17 17 5 5 5 9 9 9 10 10 10 4 4 4 12 12 12 27 27 27 4 4 4 6 6 6 27 27 27 5 5 5 14 14 14 28 28 28 5 5 5 7 7 7 28 28 28 6 6 6 11 11 11 29 29 29 6 6 6 8 8 8 29 29 29 7 7 7 18 18 18 20 20 20 7 7 7 13 13 13 20 20 20 7 7 7 13 13 13 18 18 18 1 1 1 4 4 4 19 19 19 1 1 1 4 4 4 15 15 15 4 4 4 30 30 30 31 31 31 5 5 5 34 34 34 35 35 35 8 8 8 21 21 21 36 36 36 8 8 8 16 16 16 36 36 36 6 6 6 37 37 37 38 38 38 8 8 8 46 46 46 47 47 47 9 9 9 48 48 48 49 49 49 13 13 53 53 54 54 18 18 55 55 56 56 19 19 19 57 57 57 58 58 58 23 23 59 59 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="230">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 6 6 6 6 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 7 7 7 7 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="230">9 9 9 26 26 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="230">4 15 19 3 25 6 12 27 6 12 27 6 12 27 1 15 19 1 15 19 1 15 19 11 30 31 11 30 31 11 30 31 43 44 45 43 44 45 43 44 45 7 14 28 7 14 28 7 14 28 15 34 35 15 34 35 15 34 35 8 11 29 8 11 29 8 11 29 16 37 38 16 37 38 16 37 38 13 18 20 13 18 20 13 18 20 10 32 33 10 32 33 10 32 33 16 21 36 16 21 36 16 21 36 22 46 47 22 46 47 22 46 47 50 51 52 50 51 52 50 51 52 12 39 40 12 39 40 12 39 40 23 48 49 23 48 49 23 48 49 7 32 33 7 32 33 7 32 33 9 39 40 9 39 40 9 39 40 14 41 42 14 41 42 14 41 42 24 53 54 24 53 54 24 53 54 13 41 42 13 41 42 13 41 42 24 55 56 24 55 56 24 55 56 25 57 58 25 57 58 25 57 58 2 22 2 22 2 22 2 21 2 21 2 21 26 59 60 26 59 60 26 59 60 1 3 1 3 1 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="230">-112.6704 137.3553 16.6483 173.6987 -8.5768 172.0062 43.437 -70.4195 -64.3418 167.0891 53.2325 56.8671 -71.7021 174.4413 -144.4472 -35.7462 88.6935 99.4991 -151.7999 -27.3603 -25.438 83.2629 -152.2974 58.3907 -63.0151 179.4987 170.7053 49.2995 -68.1867 -65.1165 173.4778 55.9916 60.1378 178.0565 -61.0741 -50.3687 67.55 -171.5807 -179.9985 -62.0798 58.7895 62.1248 -176.2393 -56.3556 -177.3486 -55.7127 64.1709 -55.9204 65.7156 -174.4008 -34.4182 -155.5034 85.5597 -158.4282 80.4865 -38.4504 80.0793 -41.006 -159.9429 179.4966 -54.9543 62.4932 57.5584 -176.8925 -59.445 -61.7146 63.8345 -178.718 -175.7156 62.7322 -53.3666 -55.768 -177.3201 66.581 63.8127 -57.7394 -173.8383 -56.8568 -177.0549 63.6974 178.1356 57.9375 -61.3102 60.3285 -59.8696 -179.1173 52.8632 -69.4566 174.8395 177.6669 55.3471 -60.3568 -64.644 173.0363 57.3324 55.1278 -68.7034 173.158 177.0968 53.2657 -64.873 -66.7402 169.4287 51.29 64.7532 -58.2158 -173.1419 -56.2047 -179.1737 65.9002 -173.5935 63.4376 -51.4886 -55.7872 63.6517 -176.0089 65.2674 -175.2937 -54.9543 -177.6363 -58.1974 62.142 128.0063 7.5658 -109.1915 15.711 -104.7295 138.5132 -111.3522 128.2072 11.45 -41.2373 -164.6898 80.4369 83.3542 -40.0983 -154.9716 -156.2467 80.3007 -34.5725 -54.888 67.7413 -177.1158 67.2952 -170.0755 -54.9326 -176.4316 -53.8023 61.3405 11.3202 130.3678 -111.6774 132.5245 -108.4279 9.527 -108.8731 10.1746 128.1294 -54.5994 -177.1971 67.5553 70.9398 -51.6579 -166.9055 -172.364 65.0383 -50.2093 -49.2657 -172.0953 72.6031 -173.9655 63.205 -52.0966 68.9643 -53.8652 -169.1668 54.758 177.413 -67.116 176.4196 -60.9254 54.5457 -67.7666 54.8884 170.3595 53.2185 -68.2793 175.3445 176.4659 54.9681 -61.4081 -68.8819 169.6203 53.2441 58.2284 -63.5914 179.7497 -178.8454 59.3348 -57.3241 -63.7634 174.4167 57.7578 -135.9144 46.3333 -12.976 169.2718 101.2385 -76.5137 134.7528 -47.4935 -102.7034 75.0502 12.321 -169.9253 -48.3897 -171.0073 72.8879 74.0078 -48.6099 -164.7146 -169.9532 67.4291 -48.6756 24.5751 -157.9456 148.2857 -34.2351 -98.2587 79.2206</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="230">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</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-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">360</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE 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>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                  </module>
               </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>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 25200 NPrTT= 125898 LenC2= 22121 LenP2D= 69036.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 328 RedAO= T EigKep= 7.28D-04 NBF= 328</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</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 11 out of a maximum of 360</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="174">0.00089 0.00203 0.00233 0.00369 0.00457 0.00501 0.00534 0.00550 0.00561 0.00678 0.00692 0.00801 0.00896 0.01213 0.01373 0.01437 0.01898 0.02075 0.02387 0.02466 0.02643 0.02964 0.03136 0.03419 0.03538 0.03693 0.03735 0.03900 0.03955 0.04031 0.04101 0.04227 0.04315 0.04435 0.04480 0.04587 0.04658 0.04703 0.04751 0.04825 0.04862 0.04900 0.04947 0.04964 0.05081 0.05180 0.05223 0.05279 0.05304 0.05349 0.05388 0.05481 0.05510 0.05538 0.05582 0.05645 0.05755 0.05905 0.05988 0.06098 0.06385 0.06757 0.06960 0.07067 0.07389 0.07405 0.07517 0.07846 0.07939 0.08056 0.08233 0.08265 0.08285 0.08364 0.08406 0.08547 0.08672 0.08818 0.09025 0.09533 0.09661 0.09761 0.10067 0.10171 0.10888 0.11148 0.11295 0.12054 0.12347 0.12514 0.12998 0.14319 0.14599 0.15254 0.15771 0.15917 0.15988 0.16056 0.16065 0.16107 0.16350 0.17304 0.17754 0.18534 0.18873 0.19406 0.20211 0.21334 0.21452 0.22538 0.23707 0.24295 0.24997 0.25799 0.26165 0.26381 0.26688 0.26905 0.27329 0.27569 0.27696 0.27795 0.28018 0.28106 0.28264 0.28580 0.28757 0.28856 0.28969 0.29122 0.29223 0.29394 0.30181 0.30770 0.30888 0.31396 0.31618 0.31683 0.31877 0.32004 0.32354 0.32432 0.32576 0.32602 0.32614 0.32633 0.32705 0.32715 0.32803 0.32804 0.32818 0.32851 0.32867 0.32926 0.32951 0.32973 0.32980 0.32988 0.33031 0.33121 0.33252 0.33378 0.33621 0.33720 0.33767 0.34021 0.34099 0.34161 0.34332 0.34453 0.37607 0.49443 0.86861 0.99958</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.45889486D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00121135 0.00000202 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000141 0.00000059 0.00000059</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="427">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 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 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</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="427">2.86252 2.64475 2.38248 2.36040 2.95538 2.99811 2.92797 2.93969 2.91736 2.92882 2.10721 2.96131 2.92630 2.09748 2.98009 2.93938 2.10646 2.97295 2.95094 2.93982 2.96651 2.92749 2.93646 2.09612 2.09415 2.08943 2.09181 2.95294 2.08591 2.09035 2.93060 2.95327 2.10017 2.91945 2.09171 2.09833 2.08482 2.08711 2.09425 2.09321 2.08377 2.08350 2.08357 2.93197 2.08960 2.09649 2.91475 2.08880 2.09412 2.08385 2.08855 2.09140 2.88016 2.08740 2.09583 2.88158 2.09618 2.08589 2.90882 2.08578 2.08929 2.88286 2.08449 2.09546 2.21065 1.74733 1.88539 1.95992 2.06106 1.89334 1.91274 1.98431 1.81698 1.86557 2.06794 1.84794 1.87016 1.90336 1.94292 1.89078 1.93831 1.90659 1.88094 1.95716 1.94759 1.83566 1.98709 1.87391 1.85088 1.91052 1.96085 1.94152 1.88481 1.90688 1.85741 1.90128 1.84512 1.93364 1.79849 2.01703 1.95651 1.94300 1.91960 1.93484 1.88492 1.90559 1.87391 1.97313 1.92236 1.91397 1.91265 1.88453 1.85297 1.81821 1.95837 1.92775 1.95486 1.93624 1.86968 1.95525 1.97366 1.86130 1.92346 1.88452 1.85988 1.95926 1.91509 1.90327 1.91019 1.92148 1.85145 1.87218 1.88966 1.93024 1.95164 1.94974 1.87015 1.96126 1.90936 1.90811 1.92018 1.90614 1.85576 1.95982 1.92049 1.94858 1.86163 1.88087 1.88894 2.00293 1.92600 1.88026 1.90954 1.88866 1.84962 1.98700 1.90122 1.89657 1.93398 1.88490 1.85516 1.96845 1.94067 1.92338 1.87823 1.87635 1.87292 1.97895 1.92308 1.91339 1.89860 1.87381 1.87245 1.92477 1.91524 1.94291 1.89635 1.90386 1.87959 1.90438 1.93856 1.91759 1.91741 1.91686 1.86887 2.13933 2.13987 2.00390 1.97403 1.96633 1.91943 1.86927 1.86789 1.86071 2.05882 2.06846 2.15561 -2.06922 2.29151 0.16813 3.10573 -0.06118 3.07640 0.80161 -1.17426 -1.04037 2.96802 0.99216 1.07090 -1.20389 3.10343 -2.65816 -0.70462 1.43538 1.58579 -2.74385 -0.60386 -0.60268 1.35087 -2.79232 0.97683 -1.11171 3.10177 2.94068 0.85214 -1.21757 -1.16356 3.03108 0.96138 1.07915 -3.13331 -1.03552 -0.83554 1.23518 -2.95021 -3.10856 -1.03784 1.05995 1.01031 -3.12825 -1.06309 -3.13058 -0.98596 1.07920 -1.03250 1.11213 -3.10590 -0.58042 -2.69868 1.49969 -2.80441 1.36051 -0.72430 1.39216 -0.72611 -2.81092 3.11085 -0.91940 1.07973 0.96346 -3.06679 -1.06765 -1.10884 1.14410 -3.13995 -3.06178 1.09332 -0.92764 -0.93734 -3.06543 1.19680 1.15034 -0.97775 -2.99870 -0.96277 -3.05659 1.14629 3.08828 0.99446 -1.08584 1.04515 -1.04867 -3.12897 0.92110 -1.22508 3.02501 -3.12504 1.01197 -1.02114 -1.06860 3.06841 1.03530 0.95139 -1.23500 3.00968 3.09120 0.90481 -1.13369 -1.17857 2.91822 0.87972 1.13726 -1.02960 -3.04134 -0.97143 -3.13828 1.13316 -3.01708 1.09925 -0.91249 -0.93448 1.17719 -3.03144 1.17672 -2.99480 -0.92025 -3.07555 -0.96388 1.11067 2.36079 0.25186 -1.79222 0.36617 -1.74276 2.49635 -1.81383 2.36043 0.31635 -0.66336 -2.83125 1.43784 1.50958 -0.65831 -2.67241 -2.71993 1.39536 -0.61874 -0.95906 1.19249 -3.07966 1.14995 -2.98168 -0.97064 -3.10091 -0.94935 1.06168 0.12488 2.19415 -1.99308 2.24548 -1.96843 0.12753 -1.94945 0.11982 2.21578 -0.95231 -3.09045 1.16709 1.26145 -0.87669 -2.90234 -2.99671 1.14833 -0.87732 -0.87342 -3.00601 1.22028 -3.07686 1.07373 -0.98317 1.16592 -0.96667 -3.02357 0.93964 3.07166 -1.18087 3.07052 -1.08065 0.95001 -1.18413 0.94789 2.97854 0.95979 -1.12863 3.07555 3.13534 1.04691 -1.03209 -1.14016 3.05460 0.97559 1.05016 -1.06609 -3.13059 -3.08289 1.08404 -0.98046 -1.05758 3.10935 1.04486 -2.27279 0.85513 -0.12665 3.00127 1.89431 -1.26096 2.25274 -0.87518 -1.93062 1.22465 0.11389 -3.01403 -0.90864 -3.03165 1.17850 1.22043 -0.90258 -2.97561 -3.01153 1.14865 -0.92438 0.44029 -2.72811 2.61702 -0.55139 -1.67622 1.43856</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">0.000133 0.000021 0.009320 0.001211</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</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">-1.170656e-06</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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25</array>
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0</array>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="133">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">9 5 5 5 9 9 10 4 4 4 6 6 12 5 5 5 7 7 14 6 6 6 8 8 11 7 7 7 13 13 18 1 1 1 4 4 15 4 4 4 11 11 30 7 7 7 10 10 32 5 5 5 15 15 34 8 8 8 16 16 21 6 6 6 16 16 37 9 9 9 12 12 39 13 13 13 14 14 41 4 4 4 43 43 44 8 8 8 22 22 46 9 9 9 23 23 48 8 8 8 50 50 51 13 13 13 24 24 53 18 18 18 24 24 55 19 19 19 25 25 57 2 2 21 23 23 23 26 26 59 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">1 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 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">26 9 10 17 10 17 17 6 12 27 12 27 27 7 14 28 14 28 28 8 11 29 11 29 29 13 18 20 18 20 20 4 15 19 15 19 19 11 30 31 30 31 31 10 32 33 32 33 33 15 34 35 34 35 35 16 21 36 21 36 36 16 37 38 37 38 38 12 39 40 39 40 40 14 41 42 41 42 42 43 44 45 44 45 45 22 46 47 46 47 47 23 48 49 48 49 49 50 51 52 51 52 52 24 53 54 53 54 54 24 55 56 55 56 56 25 57 58 57 58 58 21 22 22 26 59 60 59 60 60 3 25 25</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="133">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="229">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</array>
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                                 id="a12"
                                 x3="1.343754"
                                 y3="-2.35206"
                                 z3="-0.963937">
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                                 x3="-4.684566"
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                                 z3="-0.99228">
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                                 x3="5.048034"
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                                 id="a26"
                                 x3="4.964054"
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                                 x3="0.341683"
                                 y3="-0.535696"
                                 z3="-1.54567">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.621194"
                                 y3="-1.721238"
                                 z3="1.135732">
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                                 id="a29"
                                 x3="-1.608105"
                                 y3="0.578722"
                                 z3="-0.691128">
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                                 x3="0.859069"
                                 y3="1.655095"
                                 z3="-0.595985">
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                                 x3="0.960717"
                                 y3="-2.825203"
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                                 id="a35"
                                 x3="1.279557"
                                 y3="-3.115023"
                                 z3="-0.168967">
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                                 id="a38"
                                 x3="-1.854875"
                                 y3="-1.804994"
                                 z3="-1.699394">
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="3.856461"
                                 y3="2.631696"
                                 z3="-2.031894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="5.442023"
                                 y3="2.527774"
                                 z3="-0.004472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="5.82279"
                                 y3="1.369398"
                                 z3="-1.277684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a54" order="S"/>
                           <bond atomRefs2="a21 a53" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a56" order="S"/>
                           <bond atomRefs2="a22 a55" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a57" order="S"/>
                           <bond atomRefs2="a23 a58" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a60" order="S"/>
                           <bond atomRefs2="a25 a59" order="S"/>
                        </bondArray>
                        <formula concise="C23H34O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.2442999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H34O3/c1-21-11-7-16(24)14-15(21)5-6-17-18(21)8-12-22(2)19(17)9-13-23(22)10-3-4-20(25)26-23/h15,17-19H,3-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,23,25,16,14,22,11,12,19,18,10,15,21,13,24,6,7,5,26,8,4,9,2,3,1/CRV:16.3,20.3,24.1,25.1/rA:60OO1O1CCCCCCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s1s4;s4;s7s10;s5;s8;s6;s9s12;s13s14;s4;s8;s9;s8;s13;s18;s19;s2s21s22;s23;s1s3s25;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4586601 0.1107936 0.1058019</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="230">-0.05227 -0.02933 0.04453 0.05267 0.06494 0.06811 0.07087 0.07557 0.08251 0.08699 0.09300 0.09422 0.10058 0.10150 0.10647 0.10822 0.11342 0.11706 0.11758 0.12000 0.12543 0.12745 0.13196 0.13918 0.14017 0.14321 0.14606 0.14893 0.15252 0.15863 0.15936 0.16255 0.16655 0.16919 0.17100 0.17399 0.17887 0.17972 0.18386 0.18935 0.18993 0.19384 0.19729 0.20018 0.20901 0.21214 0.21802 0.21863 0.22201 0.22389 0.22706 0.23061 0.23432 0.23722 0.24148 0.24510 0.24820 0.25446 0.25891 0.26662 0.26892 0.27653 0.28312 0.28805 0.28908 0.29618 0.30393 0.30910 0.31274 0.31802 0.32263 0.32640 0.33263 0.33601 0.34116 0.34595 0.35473 0.35803 0.36535 0.36924 0.37732 0.38006 0.38359 0.39192 0.39735 0.39946 0.40202 0.41698 0.41791 0.42303 0.42868 0.43103 0.43545 0.44422 0.45280 0.45534 0.46487 0.47201 0.47477 0.48502 0.48830 0.49044 0.49713 0.50176 0.50672 0.51217 0.51950 0.52885 0.53096 0.53468 0.54448 0.55302 0.56270 0.57148 0.57600 0.57816 0.58043 0.58757 0.59648 0.61661 0.63605 0.63952 0.64582 0.65855 0.66661 0.68186 0.69900 0.70721 0.72729 0.74009 0.75710 0.78270 0.79103 0.80415 0.80670 0.83148 0.83635 0.85089 0.86286 0.87283 0.88331 0.89612 0.90107 0.91066 0.91587 0.92037 0.92838 0.94028 0.94269 0.95421 0.96830 0.97529 0.98695 0.99705 0.99892 1.01491 1.02616 1.03436 1.04881 1.06229 1.06669 1.07230 1.08462 1.09269 1.10449 1.10695 1.11455 1.12619 1.12944 1.14255 1.14715 1.15449 1.17424 1.18245 1.18448 1.19406 1.21032 1.21802 1.22249 1.23006 1.23350 1.25522 1.27055 1.27780 1.28199 1.30695 1.30825 1.33116 1.35302 1.37046 1.38847 1.40118 1.43068 1.46770 1.47147 1.48398 1.49926 1.52136 1.57274 1.64672 1.66970 1.68126 1.69192 1.87193 22.40263 22.42883 22.47076 22.53506 22.56557 22.59563 22.60496 22.61643 22.63046 22.63819 22.65008 22.66657 22.67568 22.67951 22.68997 22.69963 22.70644 22.71250 22.72145 22.73600 22.75595 22.76902 22.78035 41.54420 41.54771 41.62084</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="328">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328</array>
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">60  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1565 0.1082 -1.8576</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8673</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-209.0374 -153.7622 -160.8936</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">16.9302 -32.0223 3.0803</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-34.4730 20.8022 13.6708 16.9302 -32.0223 3.0803</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">41.3550 23.8526 -8.6551 31.5214 -27.0263 -32.1038 8.4808 1.7728 4.7258 -27.3835</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12986.6765 -2005.3217 -1444.3516 564.9377 -1068.4041 13.8172 3.1084 -19.3667 10.5092 -2108.6741 -2217.9122 -582.1712 121.0202 -16.7463 37.4749</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="4.120726"
                                 y3="-0.290171"
                                 z3="0.370946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.716294"
                                 y3="1.686885"
                                 z3="-1.591915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.025543"
                                 y3="0.673535"
                                 z3="1.146225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.596583"
                                 y3="-0.291159"
                                 z3="0.374882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.595566"
                                 y3="-1.136309"
                                 z3="-0.479468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.794522"
                                 y3="-1.297429"
                                 z3="0.172449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.406601"
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                                 z3="0.429651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-0.417048"
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                              </property>
                           </atom>
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                                 y3="1.117508"
                                 z3="0.577064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-0.426665"
                                 y3="1.03255"
                                 z3="1.223608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.394338"
                                 y3="-2.413849"
                                 z3="-0.842707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.774281"
                                 y3="-0.837487"
                                 z3="0.133392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.733673"
                                 y3="-2.156852"
                                 z3="-0.709301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.868787"
                                 y3="-1.915946"
                                 z3="-0.984052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.164795"
                                 y3="-2.238359"
                                 z3="-0.133108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.883494"
                                 y3="-0.938939"
                                 z3="1.759852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.514685"
                                 y3="1.447609"
                                 z3="1.201726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.989183"
                                 y3="0.562759"
                                 z3="-1.715594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.814042"
                                 y3="-0.577273"
                                 z3="2.482887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.132803"
                                 y3="-0.13898"
                                 z3="-1.217877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.807355"
                                 y3="2.170041"
                                 z3="-0.139831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.600015"
                                 y3="1.932839"
                                 z3="-1.356531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.655067"
                                 y3="1.282437"
                                 z3="-1.044733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.030658"
                                 y3="1.724046"
                                 z3="-0.828174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.108785"
                                 y3="0.698154"
                                 z3="0.298207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.424482"
                                 y3="-0.574705"
                                 z3="-1.427454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.666994"
                                 y3="-1.821763"
                                 z3="1.142313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.506995"
                                 y3="0.58402"
                                 z3="-0.5798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.882139"
                                 y3="1.630684"
                                 z3="-0.401059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.638814"
                                 y3="1.745308"
                                 z3="1.213345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.335643"
                                 y3="0.67602"
                                 z3="2.266277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.837537"
                                 y3="2.058671"
                                 z3="1.283438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.026628"
                                 y3="-2.886067"
                                 z3="-1.77024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.306692"
                                 y3="-3.166701"
                                 z3="-0.03705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.730951"
                                 y3="-0.978135"
                                 z3="0.681189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.318956"
                                 y3="-3.177977"
                                 z3="-0.811946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.758895"
                                 y3="-1.730697"
                                 z3="-1.734361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.559135"
                                 y3="-2.491535"
                                 z3="-0.344267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.233558"
                                 y3="-2.008596"
                                 z3="-2.022404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.821795"
                                 y3="-2.799702"
                                 z3="-0.826988">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.145004"
                                 y3="-2.815443"
                                 z3="0.812179">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.354581"
                                 y3="-1.931639"
                                 z3="1.667437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.583356"
                                 y3="-0.309198"
                                 z3="2.33372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.961187"
                                 y3="-1.057659"
                                 z3="2.352167">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.894173"
                                 y3="2.100683"
                                 z3="1.843008">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.475219"
                                 y3="1.314167"
                                 z3="1.740548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.981855"
                                 y3="0.684764"
                                 z3="-2.154117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.617866"
                                 y3="0.103776"
                                 z3="-2.504315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.302062"
                                 y3="-1.55356"
                                 z3="2.511745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.298115"
                                 y3="0.092068"
                                 z3="3.195142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.843149"
                                 y3="-0.729701"
                                 z3="2.860396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.888255"
                                 y3="-0.731359"
                                 z3="-1.764368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.230103"
                                 y3="-0.084032"
                                 z3="-1.859828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.853615"
                                 y3="2.397652"
                                 z3="-0.658472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.33513"
                                 y3="3.125303"
                                 z3="0.025794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="2.991313"
                                 y3="2.451691"
                                 z3="-0.595879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="3.62174"
                                 y3="2.580877"
                                 z3="-2.25204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="5.484637"
                                 y3="2.655808"
                                 z3="-0.450739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="5.686373"
                                 y3="1.360145"
                                 z3="-1.645024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a54" order="S"/>
                           <bond atomRefs2="a21 a53" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a55" order="S"/>
                           <bond atomRefs2="a22 a56" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a58" order="S"/>
                           <bond atomRefs2="a23 a57" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a60" order="S"/>
                           <bond atomRefs2="a25 a59" order="S"/>
                        </bondArray>
                        <formula concise="C23H34O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.2442999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H34O3/c1-21-11-7-16(24)14-15(21)5-6-17-18(21)8-12-22(2)19(17)9-13-23(22)10-3-4-20(25)26-23/h15,17-19H,3-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,23,25,16,14,22,11,12,19,18,10,15,21,13,24,6,7,5,26,8,4,9,2,3,1/CRV:16.3,20.3,24.1,25.1/rA:60OO1O1CCCCCCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s1s4;s4;s7s10;s5;s8;s6;s9s12;s13s14;s4;s8;s9;s8;s13;s18;s19;s2s21s22;s23;s1s3s25;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4392790 0.1079931 0.1027590</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="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 309 310 310 310 311 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE 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>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE 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>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE 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>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE 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>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE 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>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE 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>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE 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>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE 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>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE 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>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE 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>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </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>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 25200 NPrTT= 125898 LenC2= 22005 LenP2D= 68529.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 328 RedAO= T EigKep= 6.87D-04 NBF= 328</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328</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="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 309 309 310 312 312 MxSgAt= 60 MxSgA2= 60.</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="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">0</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">-1120.38627809296</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.61026953177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.223991438808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.83204152324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.221771991465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.82986031651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.002181206726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.78029777475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.950437458236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.02006781714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.239770042391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.02260367336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002535856225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.02320313128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000599457920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.02333087911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127747828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.02333861731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007738196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.02368948011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000350862805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.02373211193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042631813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.02372991648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002195444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.02373238151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002465025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.02373245651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.02373245956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.02373246016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.02373246026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.02373246026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1121.02373246</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.116330832332e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.833933203592e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.984047107635e+03</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=      345358 IEndB=      345358 NGot=   402653184 MDV=   402432379</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402432379 LenY=   402324354</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">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.15614239e-02 4.25495325e-02 -7.30836232e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001431025 -0.000624728 -0.002645138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064851950 0.023684751 -0.035329501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049986232 0.000088072 0.048105262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002298757 0.002093752 -0.012626549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001268048 -0.000446581 0.005838233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000386751 0.001141361 -0.007308529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001280909 -0.000277331 0.002258994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007657797 0.002364336 0.004419564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006299977 -0.009922509 -0.006204269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003859957 0.004711796 0.002425125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000974832 0.005256177 0.003363325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005486481 -0.007164815 -0.002675729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002165647 -0.003975168 0.004820404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001249643 -0.004727352 0.001337918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001464865 -0.008744130 -0.000941014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005183303 -0.008087313 0.002747517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000788104 -0.004742893 0.004192653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003959572 0.000599312 0.009027552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003560311 0.001320742 -0.008955946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004677166 -0.002858787 0.000122318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000819980 -0.009375554 -0.006139855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001235713 0.013611077 0.001560663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005713833 0.012633445 -0.004830002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050324916 -0.015170967 0.021311590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007333037 0.012597528 -0.005479284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018592470 0.004881821 -0.023047540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000746736 -0.000332292 0.003711839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000230802 0.000722760 -0.006779121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003214706 -0.002914523 0.002197031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001516478 -0.000259088 -0.002233124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000473401 0.001484787 0.002379562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000087535 0.001542104 -0.002696285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001595762 0.000380444 -0.000702762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001526069 -0.001344059 -0.001694772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000850471 -0.000017687 0.002285103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003932345 0.001556230 -0.002192918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009071 -0.000456233 0.000155399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001441064 0.001764896 -0.001733987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001631320 0.003422719 -0.000800650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000101084 0.002220271 -0.003461452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001718139 0.000118219 -0.000893831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000962033 -0.000304438 -0.000382654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001095637 -0.004016680 0.000467030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000821143 0.002200190 0.001308692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003447656 -0.000519013 0.003271984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001244680 -0.000853122 0.000532962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000653307 -0.001709492 -0.000942577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000377028 -0.001080386 0.001565519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000911289 0.000165578 0.002252865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001074013 -0.003729948 0.002237676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001830615 0.004133494 0.003932973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007275165 -0.000098557 0.001533670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000029047 0.003540403 0.001293043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000169697 0.002586026 0.001724320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001145932 -0.002482939 -0.000409984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001039534 -0.003525263 -0.002358405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002168725 -0.002184585 -0.001561730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000312995 -0.001095023 0.000417955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001082907 -0.005910314 0.000903776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002701846 -0.001870524 0.001325092</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064851950</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009837925</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">-1121.04185432039</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.04188952230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035201914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.04188960695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.04188976424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000157295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.04188981507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.04188982595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.04188982663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.04188982661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.04188982669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</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">-1121.04188983</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">1.115228942722e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.765840481131e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.950607275518e+03</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=      345358 IEndB=      345358 NGot=   402653184 MDV=   402432379</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402432379 LenY=   402324354</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 cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="328">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328</array>
                     <array dataType="xsd:string" dictRef="x:label" size="328">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 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 O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="328">-18.791652 -18.752620 -18.745995 -10.022487 -9.986162 -9.974905 -9.921355 -9.919007 -9.918958 -9.915155 -9.914930 -9.913639 -9.908442 -9.906022 -9.905555 -9.905085 -9.905073 -9.903981 -9.900987 -9.900033 -9.898862 -9.898848 -9.898807 -9.897936 -9.889485 -9.879361 -0.990452 -0.946770 -0.920418 -0.798396 -0.779574 -0.745547 -0.730758 -0.723741 -0.698097 -0.692801 -0.672695 -0.663486 -0.644901 -0.625980 -0.606604 -0.602773 -0.581323 -0.569516 -0.558520 -0.545863 -0.537615 -0.513919 -0.494285 -0.490141 -0.469573 -0.463255 -0.449781 -0.437242 -0.432486 -0.428212 -0.418182 -0.417375 -0.410736 -0.407820 -0.401042 -0.398546 -0.394347 -0.387796 -0.382889 -0.373440 -0.370164 -0.365927 -0.357637 -0.353569 -0.350082 -0.348327 -0.341498 -0.339685 -0.336658 -0.334200 -0.329859 -0.328000 -0.320270 -0.314980 -0.313325 -0.311345 -0.307040 -0.305458 -0.301552 -0.299327 -0.292799 -0.290730 -0.285343 -0.275857 -0.273443 -0.265895 -0.264129 -0.256220 -0.246506 -0.231895 -0.213106 -0.193859 -0.063277 -0.038322 0.030080 0.050966 0.061778 0.064909 0.068593 0.073622 0.081930 0.083316 0.088269 0.092224 0.097244 0.099159 0.103759 0.104444 0.109165 0.111267 0.116306 0.116779 0.120590 0.123905 0.128590 0.131781 0.136629 0.138268 0.141688 0.144187 0.148416 0.152180 0.154769 0.157744 0.159827 0.164036 0.166692 0.170654 0.175513 0.177471 0.180019 0.184347 0.185317 0.189762 0.192317 0.194796 0.205357 0.206248 0.209612 0.210058 0.216103 0.217471 0.219599 0.226044 0.229354 0.231683 0.234587 0.236499 0.241612 0.247546 0.255911 0.259217 0.263676 0.266611 0.275541 0.278230 0.282567 0.289267 0.296429 0.301450 0.305653 0.311133 0.314364 0.321055 0.322348 0.328034 0.335545 0.342529 0.344336 0.346156 0.356506 0.360192 0.365386 0.367955 0.369697 0.376995 0.384661 0.388082 0.392151 0.397302 0.406144 0.413641 0.418953 0.423801 0.426897 0.432012 0.438940 0.445900 0.452087 0.458670 0.462433 0.472957 0.475356 0.479140 0.483735 0.493207 0.498699 0.501440 0.508919 0.515799 0.521138 0.522370 0.525296 0.537665 0.542507 0.553573 0.561363 0.567771 0.569719 0.574389 0.591304 0.609534 0.625699 0.632228 0.637650 0.657655 0.658764 0.671807 0.698041 0.700623 0.726948 0.738695 0.751943 0.774875 0.785720 0.788867 0.802328 0.824899 0.832684 0.835452 0.852125 0.864984 0.875482 0.887721 0.894589 0.897236 0.905637 0.916735 0.921476 0.934743 0.941474 0.954689 0.964826 0.974036 0.980716 0.996852 1.001618 1.008190 1.019044 1.031953 1.047055 1.058969 1.064954 1.069519 1.077776 1.087992 1.100142 1.105652 1.109965 1.117876 1.129213 1.132794 1.139471 1.151555 1.162729 1.174079 1.178236 1.185665 1.197335 1.206369 1.212769 1.220716 1.226413 1.249661 1.260569 1.266201 1.276693 1.295459 1.303581 1.318719 1.341544 1.356925 1.369852 1.383890 1.425787 1.447808 1.453248 1.473337 1.480317 1.501019 1.559692 1.618579 1.663587 1.667775 1.676098 1.851200 22.396510 22.418018 22.462658 22.530300 22.558672 22.592173 22.602034 22.611444 22.626200 22.629995 22.640861 22.655139 22.663233 22.668864 22.676666 22.690112 22.696096 22.701684 22.708541 22.728227 22.745675 22.758583 22.773603 41.534415 41.538661 41.605544</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="328">29.114676 29.117080 29.116991 15.957795 15.956548 15.960210 15.959677 15.958076 15.956018 15.957471 15.955901 15.958303 15.957719 15.955439 15.956375 15.956354 15.957006 15.954837 15.956588 15.956402 15.956518 15.957144 15.957124 15.956875 15.955676 15.955338 2.494019 2.639622 2.717748 1.303880 1.347963 1.416746 1.410197 1.330799 1.407316 1.501671 1.500395 1.435690 1.452107 1.420133 1.483074 1.403839 1.391295 1.553844 1.419389 1.350905 1.461314 1.387616 1.219318 1.440239 1.210025 1.224278 1.156009 1.013698 1.179712 1.048856 1.084936 1.166220 1.079045 1.186143 1.121386 1.404140 1.319663 1.204901 1.219258 1.567715 1.203023 1.104487 1.664754 1.541686 1.317903 1.400899 1.234706 1.220551 1.228531 1.233247 1.200399 1.263841 1.307419 1.344479 1.282481 1.363293 1.477636 1.306451 1.358970 1.441106 1.321126 1.456984 1.381449 1.369498 1.348364 1.907178 1.389918 1.586647 1.569222 2.080377 2.378349 2.296256 2.047407 2.239513 2.002533 1.121233 1.084145 1.176786 1.116941 1.207099 1.086194 1.142260 1.236836 1.213029 1.206113 1.185712 1.207460 1.231357 1.265229 1.208183 1.195527 1.162654 1.311342 1.226983 1.175415 1.290664 1.183524 1.156818 1.193300 1.241830 1.384349 1.524834 1.328220 1.301314 1.305495 1.408530 1.294402 1.273218 1.370253 1.184598 1.298700 1.307818 1.356420 1.333800 1.255770 1.375312 1.375657 1.396865 1.436734 1.603219 1.546321 1.391197 1.406030 1.321743 1.362249 1.358377 1.613303 1.409776 1.446258 1.442347 1.434303 1.510470 1.591176 1.719842 1.567612 1.656614 1.600959 1.703528 1.725122 1.387874 1.882885 1.604184 1.751234 1.632971 1.837777 1.837267 1.712030 1.807988 2.120403 1.925689 2.098293 2.067002 2.043796 1.953550 2.114105 2.037761 2.170490 2.101902 2.076497 2.409161 2.277953 2.163758 2.139113 2.001438 2.173335 2.152510 2.109076 2.309793 2.144572 2.322040 2.123314 2.210422 2.227839 2.327377 2.223966 2.121590 2.143584 2.158362 2.463496 2.277441 2.111008 2.107499 1.931145 2.406820 2.541837 2.049350 2.067096 2.086673 2.093531 2.085913 1.967098 1.993258 2.079950 2.025117 2.005522 2.057774 2.018760 2.215636 2.073145 2.057981 2.230354 2.187998 2.316019 2.496531 2.113510 2.370842 2.178075 2.532866 2.326804 2.622178 2.381936 2.587899 2.812998 2.762669 2.785825 2.630335 2.584597 2.882156 2.849314 2.944072 2.943153 2.921803 3.003473 2.860790 3.015494 2.896482 2.979128 3.049153 3.027892 2.894100 2.962705 2.978029 2.964622 2.820856 2.946329 2.780818 2.704164 2.906076 2.862387 2.846568 2.716508 2.837813 2.751423 2.671051 2.773207 2.754336 2.725967 2.764815 2.826287 2.863921 2.873745 2.796720 2.725358 2.778028 2.832301 2.897497 2.855976 2.988951 2.937208 2.885194 2.834783 2.825827 3.031427 2.912442 2.955756 3.087591 2.929820 3.020551 3.123474 3.213378 3.250904 3.422907 4.824918 4.265511 4.353556 5.465325 57.416792 57.413056 57.418670 57.413500 57.409906 57.410914 57.410671 57.409374 57.408421 57.396722 57.395388 57.383206 57.382784 57.390703 57.393493 57.391575 57.396041 57.387588 57.378152 57.399575 57.397402 57.403152 57.396974 105.847365 105.844832 105.838464</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.115228942722D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12739.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T04:32:18.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="328">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="328">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">60  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="328">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="328">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="328">1.13238 0.85925 0.94518 0.91882 1.04202 1.17453 1.20240 0.23297 0.35879 0.41302 1.13255 0.85914 0.97902 0.85683 1.03452 1.29324 1.03622 0.25593 0.40853 0.33982 1.13254 0.85914 0.97837 0.85062 1.07474 1.20959 1.08916 0.30085 0.41905 0.30788 1.17439 0.81381 0.71821 0.55326 0.84070 0.86715 0.85723 -0.06928 -0.03430 -0.08414 1.17434 0.81388 0.71613 0.62264 0.87256 0.86275 0.87853 0.06150 0.07651 0.07580 1.17431 0.81389 0.71652 0.61202 0.86354 0.86533 0.89147 0.02421 0.05141 0.11388 1.17434 0.81394 0.71520 0.63482 0.85599 0.86220 0.88796 -0.00129 0.05400 0.09656 1.17439 0.81390 0.71586 0.56961 0.85136 0.85470 0.85261 -0.01650 -0.08270 -0.07626 1.17460 0.81365 0.74177 0.56858 0.73944 0.90298 0.81641 -0.07093 -0.00041 -0.03322 1.17428 0.81407 0.71799 0.68324 0.87256 0.87970 0.90777 0.13594 0.13797 0.19989 1.17426 0.81408 0.71548 0.68684 0.85885 0.90546 0.89887 0.09938 0.20918 0.19090 1.17428 0.81417 0.71981 0.64875 0.84758 0.89075 0.92348 0.09275 0.15106 0.28661 1.17436 0.81401 0.71847 0.62404 0.89012 0.85929 0.85135 0.08567 0.02232 0.04373 1.17427 0.81414 0.71901 0.65965 0.86592 0.90904 0.88759 0.07664 0.23983 0.17221 1.17430 0.81411 0.72110 0.65639 0.88523 0.84649 0.92736 0.15489 0.11212 0.23600 1.17428 0.81414 0.71860 0.66968 0.87265 0.87539 0.91301 0.11448 0.12352 0.19675 1.17421 0.81421 0.72057 0.73240 0.92896 0.91862 0.87074 0.20936 0.25533 0.17466 1.17430 0.81411 0.71934 0.68186 0.91303 0.87592 0.86620 0.20258 0.11285 0.13263 1.17426 0.81415 0.72107 0.65585 0.92502 0.87087 0.87931 0.23442 0.08870 0.16732 1.17423 0.81421 0.72117 0.73113 0.91984 0.91656 0.87401 0.25246 0.23587 0.16595 1.17425 0.81408 0.72299 0.66357 0.92772 0.87215 0.88631 0.25217 0.13052 0.15073 1.17425 0.81414 0.72367 0.65712 0.91434 0.90360 0.86774 0.18938 0.17501 0.10961 1.17426 0.81422 0.71893 0.65470 0.86428 0.88061 0.92530 0.07403 0.12503 0.20586 1.17470 0.81382 0.79426 0.35601 0.79869 0.89926 0.73025 0.06185 0.08295 0.11823 1.17424 0.81423 0.72742 0.63359 0.89572 0.90036 0.89297 0.11701 0.19767 0.14223 1.17466 0.81399 0.80396 0.26652 0.78592 0.79618 0.84573 0.07246 0.16156 0.11947 0.51736 0.28058 0.51832 0.24296 0.51787 0.29299 0.51680 0.28174 0.51454 0.27446 0.51686 0.25399 0.51664 0.27666 0.51693 0.26189 0.51539 0.25323 0.51674 0.27325 0.51626 0.25909 0.51560 0.27651 0.51017 0.23214 0.51641 0.26984 0.51370 0.28471 0.51551 0.26657 0.51363 0.24896 0.50946 0.24232 0.51534 0.27122 0.51575 0.26629 0.51314 0.27249 0.51389 0.25693 0.51369 0.27178 0.51435 0.26059 0.51204 0.26665 0.51084 0.27251 0.51005 0.24703 0.50955 0.25669 0.50893 0.26822 0.50936 0.24825 0.51658 0.23903 0.51379 0.26372 0.50857 0.23690 0.50646 0.25752</matrix>
                  </module>
               </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="60">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">-0.279360 -0.195793 -0.221952 0.362964 -0.154628 -0.126565 -0.093709 0.343039 0.347124 -0.523422 -0.553310 -0.549250 -0.083359 -0.518308 -0.527986 -0.472496 -0.799061 -0.492822 -0.530959 -0.805436 -0.594501 -0.528855 -0.437211 0.169976 -0.495430 0.159556 0.202058 0.238721 0.189137 0.201467 0.210998 0.229145 0.206699 0.221176 0.231374 0.210010 0.224646 0.207886 0.257684 0.213749 0.201597 0.217917 0.237410 0.248219 0.213440 0.217961 0.214374 0.229173 0.214537 0.225057 0.221311 0.216649 0.242927 0.233760 0.222847 0.242386 0.244394 0.222489 0.254526 0.236029</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.81514582e-01 -2.87846156e-01 -6.89565963e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7155 -0.7316 -1.7527</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0296</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-217.5221 -154.0832 -159.6178</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.5316 -32.7413 2.4464</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-40.4477 22.9911 17.4566 14.5316 -32.7413 2.4464</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-14.7123 11.0480 -4.6118 32.2041 -63.2938 -31.6638 13.9789 -2.7471 5.8857 -37.0102</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13774.5896 -2083.4753 -1489.7552 469.8434 -1085.7752 18.8632 31.5744 11.7671 40.0616 -2204.5319 -2235.4418 -604.5525 109.7878 -26.3462 36.5078</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1121.0418898</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.712E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.6E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-30.0718809,17.0933564,12.9785245,10.8038642,-24.3423476,1.818814</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C23H34O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2815146 -0.2878462 -0.689566</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.12072633"
                        y3="-0.29017116"
                        z3="0.37094564">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000104258 0.000021946 0.000052390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000061569 0.000048132 -0.000151596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000008234 0.000048971 -0.000095602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000007241 0.000050058 -0.000145296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000033261 0.000025804 0.000035329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000009194 0.000031897 0.000018416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000019216 -0.000073156 0.000050237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000079764 0.000023976 -0.000122980</array>
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         </module>
      </module>
      <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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250804</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-2018</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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H34O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.12073"
                        y3="-0.29017"
                        z3="0.37095"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.71629"
                        y3="1.68689"
                        z3="-1.59192"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.02554"
                        y3="0.67354"
                        z3="1.14623"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.59658"
                        y3="-0.29116"
                        z3="0.37488"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.59557"
                        y3="-1.13631"
                        z3="-0.47947"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.79452"
                        y3="-1.29743"
                        z3="0.17245"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.4066"
                        y3="0.12207"
                        z3="0.42965"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.85161"
                        y3="0.0414"
                        z3="1.05599"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.90103"
                        y3="-0.41705"
                        z3="-0.51904"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.98372"
                        y3="1.11751"
                        z3="0.57706"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.42667"
                        y3="1.03255"
                        z3="1.22361"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.39434"
                        y3="-2.41385"
                        z3="-0.84271"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.77428"
                        y3="-0.83749"
                        z3="0.13339"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.73367"
                        y3="-2.15685"
                        z3="-0.7093"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.86879"
                        y3="-1.91595"
                        z3="-0.98405"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.1648"
                        y3="-2.23836"
                        z3="-0.13311"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.88349"
                        y3="-0.93894"
                        z3="1.75985"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.51469"
                        y3="1.44761"
                        z3="1.20173"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.98918"
                        y3="0.56276"
                        z3="-1.71559"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.81404"
                        y3="-0.57727"
                        z3="2.48289"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.1328"
                        y3="-0.13898"
                        z3="-1.21788"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.80736"
                        y3="2.17004"
                        z3="-0.13983"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.60001"
                        y3="1.93284"
                        z3="-1.35653"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.65507"
                        y3="1.28244"
                        z3="-1.04473"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.03066"
                        y3="1.72405"
                        z3="-0.82817"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.10879"
                        y3="0.69815"
                        z3="0.29821"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.42448"
                        y3="-0.57471"
                        z3="-1.42745"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.66699"
                        y3="-1.82176"
                        z3="1.14231"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.5070"
                        y3="0.58402"
                        z3="-0.5798"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.88214"
                        y3="1.63068"
                        z3="-0.40106"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.63881"
                        y3="1.74531"
                        z3="1.21335"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.33564"
                        y3="0.67602"
                        z3="2.26628"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.83754"
                        y3="2.05867"
                        z3="1.28344"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.02663"
                        y3="-2.88607"
                        z3="-1.77024"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.30669"
                        y3="-3.1667"
                        z3="-0.03705"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.73095"
                        y3="-0.97814"
                        z3="0.68119"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.31896"
                        y3="-3.17798"
                        z3="-0.81195"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.7589"
                        y3="-1.7307"
                        z3="-1.73436"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.55914"
                        y3="-2.49154"
                        z3="-0.34427"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.23356"
                        y3="-2.0086"
                        z3="-2.0224"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.8218"
                        y3="-2.7997"
                        z3="-0.82699"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.1450"
                        y3="-2.81544"
                        z3="0.81218"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.35458"
                        y3="-1.93164"
                        z3="1.66744"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.58336"
                        y3="-0.3092"
                        z3="2.33372"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.96119"
                        y3="-1.05766"
                        z3="2.35217"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.89417"
                        y3="2.10068"
                        z3="1.84301"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.47522"
                        y3="1.31417"
                        z3="1.74055"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.98186"
                        y3="0.68476"
                        z3="-2.15412"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.61787"
                        y3="0.10378"
                        z3="-2.50432"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.30206"
                        y3="-1.55356"
                        z3="2.51175"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.29812"
                        y3="0.09207"
                        z3="3.19514"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.84315"
                        y3="-0.7297"
                        z3="2.8604"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.88826"
                        y3="-0.73136"
                        z3="-1.76437"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.2301"
                        y3="-0.08403"
                        z3="-1.85983"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.85362"
                        y3="2.39765"
                        z3="-0.65847"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.33513"
                        y3="3.1253"
                        z3="0.02579"/>
                  <atom elementType="H"
                        id="a57"
                        x3="2.99131"
                        y3="2.45169"
                        z3="-0.59588"/>
                  <atom elementType="H"
                        id="a58"
                        x3="3.62174"
                        y3="2.58088"
                        z3="-2.25204"/>
                  <atom elementType="H"
                        id="a59"
                        x3="5.48464"
                        y3="2.65581"
                        z3="-0.45074"/>
                  <atom elementType="H"
                        id="a60"
                        x3="5.68637"
                        y3="1.36015"
                        z3="-1.64502"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a60" order="S"/>
                  <bond atomRefs2="a25 a59" order="S"/>
               </bondArray>
               <formula concise="C23H34O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H34O3/c1-21-11-7-16(24)14-15(21)5-6-17-18(21)8-12-22(2)19(17)9-13-23(22)10-3-4-20(25)26-23/h15,17-19H,3-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,23,25,16,14,22,11,12,19,18,10,15,21,13,24,6,7,5,26,8,4,9,2,3,1/CRV:16.3,20.3,24.1,25.1/rA:60OO1O1CCCCCCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s1s4;s4;s7s10;s5;s8;s6;s9s12;s13s14;s4;s8;s9;s8;s13;s18;s19;s2s21s22;s23;s1s3s25;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;/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-17357.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=000250804-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//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">000250804</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">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 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">Initialization pass.</scalar>
                  </list>
                  <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 cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <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">0.000515 0.000132 0.070114 0.022282</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.460388e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </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">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</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:double" dictRef="cc:nucrepener">2578.9623791056</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">760</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">98</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE 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>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H34O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.101592"
                                 y3="0.331693"
                                 z3="0.381366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.708961"
                                 y3="-1.867832"
                                 z3="-1.474352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.001958"
                                 y3="-0.544533"
                                 z3="1.263947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.577542"
                                 y3="0.322175"
                                 z3="0.361365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.582104"
                                 y3="1.076669"
                                 z3="-0.579946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.814849"
                                 y3="1.293916"
                                 z3="0.040236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.42462"
                                 y3="-0.096791"
                                 z3="0.4274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.875966"
                                 y3="0.03768"
                                 z3="1.029368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.890259"
                                 y3="0.36689"
                                 z3="-0.528177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.967489"
                                 y3="-1.063056"
                                 z3="0.692715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.449448"
                                 y3="-0.922222"
                                 z3="1.314706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.380078"
                                 y3="2.316655"
                                 z3="-1.057189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.79251"
                                 y3="0.81951"
                                 z3="0.017614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.748205"
                                 y3="2.06024"
                                 z3="-0.929139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.857517"
                                 y3="1.813802"
                                 z3="-1.135916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.185178"
                                 y3="2.190765"
                                 z3="-0.37703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.848662"
                                 y3="1.101733"
                                 z3="1.680025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.535684"
                                 y3="-1.350764"
                                 z3="1.303826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.993461"
                                 y3="-0.723357"
                                 z3="-1.623739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.854491"
                                 y3="0.791236"
                                 z3="2.390212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.135396"
                                 y3="-0.007596"
                                 z3="-1.263285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.812736"
                                 y3="-2.200463"
                                 z3="0.035523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.605369"
                                 y3="-2.049777"
                                 z3="-1.12842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.654526"
                                 y3="-1.407928"
                                 z3="-0.958751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.030046"
                                 y3="-1.784837"
                                 z3="-0.609193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.093652"
                                 y3="-0.654771"
                                 z3="0.413646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.422227"
                                 y3="0.425527"
                                 z3="-1.4709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.698615"
                                 y3="1.909884"
                                 z3="0.95615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.513545"
                                 y3="-0.654364"
                                 z3="-0.533677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.877245"
                                 y3="-1.668603"
                                 z3="-0.23225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.61843"
                                 y3="-1.623737"
                                 z3="1.392751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.369864"
                                 y3="-0.46641"
                                 z3="2.318927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.857416"
                                 y3="-1.939551"
                                 z3="1.469374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.01989"
                                 y3="2.695631"
                                 z3="-2.029383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.281988"
                                 y3="3.143311"
                                 z3="-0.328787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.754978"
                                 y3="1.008207"
                                 z3="0.540233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.335955"
                                 y3="3.068485"
                                 z3="-1.125902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.76193"
                                 y3="1.53711"
                                 z3="-1.908496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.539606"
                                 y3="2.45138"
                                 z3="-0.54816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.232141"
                                 y3="1.807453"
                                 z3="-2.174874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.837233"
                                 y3="2.679737"
                                 z3="-1.1280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.176612"
                                 y3="2.856403"
                                 z3="0.508316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.317275"
                                 y3="2.082915"
                                 z3="1.496718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.544985"
                                 y3="0.533294"
                                 z3="2.318551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.920193"
                                 y3="1.273046"
                                 z3="2.249392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.919289"
                                 y3="-1.936268"
                                 z3="2.010951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.501903"
                                 y3="-1.170122"
                                 z3="1.818171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.990902"
                                 y3="-0.891425"
                                 z3="-2.057933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.628296"
                                 y3="-0.339872"
                                 z3="-2.447093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.346122"
                                 y3="1.767953"
                                 z3="2.329576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.343317"
                                 y3="0.195935"
                                 z3="3.168558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.887762"
                                 y3="0.974923"
                                 z3="2.741524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.887449"
                                 y3="0.526056"
                                 z3="-1.871483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.226261"
                                 y3="-0.120306"
                                 z3="-1.888392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.85319"
                                 y3="-2.472918"
                                 z3="-0.449714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.338878"
                                 y3="-3.137566"
                                 z3="0.287548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.990992"
                                 y3="-2.495472"
                                 z3="-0.327038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-3.638068"
                                 y3="-2.781057"
                                 z3="-1.956986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.483448"
                                 y3="-2.67389"
                                 z3="-0.139357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-5.692509"
                                 y3="-1.498586"
                                 z3="-1.451115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a54" order="S"/>
                           <bond atomRefs2="a21 a53" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a55" order="S"/>
                           <bond atomRefs2="a22 a56" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a58" order="S"/>
                           <bond atomRefs2="a23 a57" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a60" order="S"/>
                           <bond atomRefs2="a25 a59" order="S"/>
                        </bondArray>
                        <formula concise="C23H34O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.2442999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H34O3/c1-21-11-7-16(24)14-15(21)5-6-17-18(21)8-12-22(2)19(17)9-13-23(22)10-3-4-20(25)26-23/h15,17-19H,3-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,23,25,16,14,22,11,12,19,18,10,15,21,13,24,6,7,5,26,8,4,9,2,3,1/CRV:16.3,20.3,24.1,25.1/rA:60OO1O1CCCCCCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s1s4;s4;s7s10;s5;s8;s6;s9s12;s13s14;s4;s8;s9;s8;s13;s18;s19;s2s21s22;s23;s1s3s25;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4392790 0.1079931 0.1027590</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>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 25200 NPrTT= 125898 LenC2= 22005 LenP2D= 68529.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 328 RedAO= T EigKep= 6.87D-04 NBF= 328</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328</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="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 308 309 311 312 312 MxSgAt= 60 MxSgA2= 60.</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="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">0</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">-1120.42140065964</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.62990185384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208501194199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.76697537128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137073517445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.43814096790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.328834403376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.91519153076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.477050562852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.01420330000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099011769243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.03873507134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024531771345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.04099500698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002259935633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.04120993569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000214928712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.04123894414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029008448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.04159797447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000359030332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.04163960293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041628464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.04163361572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005987208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.04164027407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006658345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.04164053633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000262261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.04164054289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.04164054433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.04164054458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.04164054465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</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">-1121.04164054</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.115230435354e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.765842018812e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.950607563807e+03</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">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      345910 IEndB=      345910 NGot=   402653184 MDV=   402431827</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402431827 LenY=   402323802</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">Integral accuracy reduced to 1.0D-05 until final iterations.</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=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 centers per pass.</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=1111111111</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= 402652252 using IRadAn= 2.</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= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</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= 990000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</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= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 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="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 2.77D+02 5.38D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 8.44D+01 1.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 1.94D-01 5.63D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 7.88D-05 4.63D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">97 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 5.13D-09 4.48D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 3.45D-13 4.15D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 1.76D-15 2.33D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 843 with 183 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 241.63 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">292.704 2.991 222.891 -10.366 -2.032 209.285</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">435.776 0.177 378.638 -37.284 4.550 384.806</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">PT12929S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T05:26:23.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-18.79163 -18.75263 -18.74599 -10.02248 -9.98617 -9.97488 -9.92134 -9.91899 -9.91895 -9.91515 -9.91491 -9.91363 -9.90844 -9.90601 -9.90555 -9.90508 -9.90506 -9.90398 -9.90098 -9.90003 -9.89886 -9.89885 -9.89880 -9.89793 -9.88949 -9.87933 -0.99044 -0.94678 -0.92041 -0.79839 -0.77957 -0.74554 -0.73076 -0.72374 -0.69810 -0.69281 -0.67270 -0.66349 -0.64490 -0.62598 -0.60661 -0.60277 -0.58133 -0.56951 -0.55852 -0.54586 -0.53761 -0.51392 -0.49428 -0.49014 -0.46957 -0.46326 -0.44976 -0.43724 -0.43247 -0.42821 -0.41818 -0.41736 -0.41073 -0.40782 -0.40104 -0.39854 -0.39435 -0.38780 -0.38289 -0.37344 -0.37017 -0.36593 -0.35764 -0.35357 -0.35008 -0.34833 -0.34149 -0.33969 -0.33666 -0.33420 -0.32986 -0.32800 -0.32027 -0.31498 -0.31333 -0.31135 -0.30705 -0.30546 -0.30156 -0.29933 -0.29280 -0.29073 -0.28534 -0.27586 -0.27345 -0.26589 -0.26413 -0.25622 -0.24651 -0.23189 -0.21310 -0.19387</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="230">-0.06329 -0.03832 0.03010 0.05097 0.06179 0.06492 0.06860 0.07363 0.08195 0.08332 0.08828 0.09223 0.09725 0.09916 0.10378 0.10445 0.10917 0.11127 0.11632 0.11678 0.12060 0.12391 0.12859 0.13178 0.13663 0.13827 0.14170 0.14420 0.14842 0.15218 0.15477 0.15776 0.15984 0.16404 0.16670 0.17067 0.17552 0.17747 0.18002 0.18435 0.18532 0.18977 0.19231 0.19480 0.20536 0.20625 0.20962 0.21007 0.21611 0.21748 0.21961 0.22605 0.22936 0.23169 0.23460 0.23650 0.24162 0.24755 0.25592 0.25922 0.26369 0.26662 0.27555 0.27823 0.28257 0.28929 0.29644 0.30145 0.30566 0.31114 0.31438 0.32105 0.32235 0.32804 0.33556 0.34257 0.34436 0.34617 0.35651 0.36020 0.36540 0.36796 0.36971 0.37700 0.38467 0.38811 0.39215 0.39732 0.40615 0.41366 0.41896 0.42381 0.42691 0.43202 0.43894 0.44591 0.45211 0.45869 0.46244 0.47296 0.47536 0.47917 0.48376 0.49321 0.49874 0.50147 0.50894 0.51583 0.52117 0.52240 0.52534 0.53769 0.54252 0.55359 0.56137 0.56779 0.56974 0.57443 0.59134 0.60955 0.62571 0.63226 0.63771 0.65769 0.65884 0.67189 0.69806 0.70063 0.72699 0.73870 0.75199 0.77490 0.78575 0.78887 0.80233 0.82494 0.83272 0.83547 0.85215 0.86499 0.87551 0.88776 0.89461 0.89725 0.90567 0.91675 0.92147 0.93477 0.94147 0.95470 0.96482 0.97404 0.98072 0.99685 1.00161 1.00820 1.01904 1.03195 1.04706 1.05896 1.06497 1.06954 1.07779 1.08799 1.10015 1.10567 1.10997 1.11788 1.12923 1.13280 1.13948 1.15156 1.16274 1.17408 1.17824 1.18566 1.19734 1.20637 1.21277 1.22072 1.22642 1.24967 1.26058 1.26621 1.27669 1.29545 1.30356 1.31873 1.34156 1.35693 1.36984 1.38389 1.42577 1.44779 1.45327 1.47333 1.48031 1.50105 1.55969 1.61859 1.66359 1.66777 1.67610 1.85119 22.39652 22.41803 22.46267 22.53031 22.55868 22.59218 22.60204 22.61145 22.62621 22.63001 22.64087 22.65515 22.66324 22.66887 22.67668 22.69012 22.69611 22.70170 22.70855 22.72824 22.74569 22.75860 22.77361 41.53442 41.53865 41.60556</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <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="60">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.279512 -0.195761 -0.221957 0.363718 -0.155025 -0.126257 -0.093914 0.343609 0.347638 -0.523900 -0.553253 -0.549476 -0.083256 -0.518487 -0.528007 -0.472239 -0.799111 -0.493370 -0.531013 -0.805245 -0.594653 -0.528338 -0.437426 0.169743 -0.495291 0.159448 0.202099 0.238672 0.189030 0.201537 0.211051 0.229097 0.206696 0.221227 0.231433 0.210007 0.224667 0.207884 0.257677 0.213759 0.201537 0.217851 0.237370 0.248179 0.213361 0.217948 0.214389 0.229193 0.214529 0.225057 0.221257 0.216645 0.242947 0.233752 0.222701 0.242347 0.244435 0.222498 0.254503 0.235999</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.279512 -0.195761 -0.221957 0.363718 0.047074 0.112415 0.095116 0.343609 0.347638 -0.111312 -0.117460 -0.096815 0.126751 -0.085937 -0.056571 -0.052851 -0.100201 -0.061033 -0.087291 -0.142286 -0.117953 -0.063290 0.029506 0.169743 -0.004789 0.159448</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.75763765e-01 2.18569447e-01 -7.17164839e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.92703833e+02 2.99084604e+00 2.22890850e+02 -1.03655897e+01 -2.03161269e+00 2.09284599e+02</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">-22.8726 -7.0178 -0.0006 -0.0004 0.0004 10.0210 28.9133 33.9445 40.8632</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">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|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="174">28.4615 33.9049 40.7434 62.3100 76.7204 99.0827 119.9680 128.7364 156.5966 169.0401 178.6879 192.7308 214.4850 228.8643 238.5470 264.4171 270.7375 281.6329 297.3827 302.0041 313.5483 318.0287 353.4983 361.5785 372.6311 380.3364 397.0160 406.5033 414.8161 434.1773 451.5740 470.6799 473.1679 477.4590 492.6353 511.3139 511.6688 536.5180 552.0173 573.9309 596.9643 617.2489 666.1911 672.5103 682.6645 727.0053 759.9057 768.2704 776.6083 806.1908 816.7993 832.6415 842.2461 856.7621 872.8726 875.0553 881.9737 903.2639 907.9705 920.1604 925.8546 948.3555 948.9853 972.2265 980.7183 986.5851 990.0953 995.6232 1006.2193 1014.1711 1018.2568 1036.7662 1049.3688 1058.8934 1068.8330 1071.5881 1077.0021 1090.3661 1098.2221 1102.0109 1115.9056 1124.1251 1133.1844 1139.5111 1147.8420 1151.5494 1159.4192 1171.2966 1181.7274 1195.9930 1207.1790 1211.8268 1215.8242 1220.5400 1227.4995 1238.0899 1252.4677 1254.5840 1259.6680 1262.8608 1264.2950 1271.7231 1291.4718 1295.6187 1301.4758 1306.8745 1313.7275 1317.0723 1321.5972 1323.8402 1329.6952 1332.7963 1335.1057 1338.7392 1342.5819 1347.3535 1349.7565 1353.5286 1354.1501 1366.2667 1390.7979 1400.0887 1442.4826 1444.8040 1454.1950 1457.8073 1462.4752 1465.5183 1470.3698 1470.5187 1470.8615 1476.1490 1477.4256 1480.0649 1481.4623 1488.1550 1489.0440 1492.1428 1633.9701 1647.6015 2911.4401 2917.2491 2951.7384 2954.9035 2956.6906 2968.4210 2973.3773 2977.6934 2979.7953 2981.3506 2983.1399 2984.9146 2988.3284 2989.2404 2995.7934 3006.6134 3009.5866 3014.2690 3018.0849 3021.9032 3032.4512 3035.7553 3043.1653 3044.7074 3054.6179 3060.3012 3062.6429 3067.9714 3070.2480 3080.3184 3081.3952 3081.5897 3098.0714 3099.6928</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="174">6.0308 5.8888 4.8237 4.7168 2.8013 2.6727 3.6690 2.8358 2.1117 2.3006 3.8263 1.1084 1.8461 2.3235 3.3182 2.2651 2.8710 2.5898 2.6625 2.9764 2.6989 2.3648 2.3282 2.8735 2.6649 3.2098 2.9330 2.9476 2.9163 3.4319 2.9999 2.4909 3.0731 2.9706 2.9144 3.2517 2.7761 2.4707 3.1240 4.9741 2.9419 2.8033 3.2399 2.9605 2.7946 2.3171 2.6184 3.0397 1.6170 2.0972 2.8853 1.8756 1.8606 2.0397 2.4297 2.2776 2.3419 1.9613 1.9851 1.9296 2.1613 1.8109 1.9245 1.7885 2.1892 2.4600 2.3007 1.9328 1.9388 2.0429 2.0358 2.3318 1.8390 2.3688 2.0196 2.3812 1.6435 2.2631 1.9371 1.3808 2.3851 2.1644 2.1428 1.9904 1.7034 1.7596 2.8521 1.9970 1.7779 1.5368 1.8565 1.4774 1.6281 1.6557 1.9793 1.4494 1.6089 1.5784 1.4439 1.3988 1.5423 1.6734 1.4603 1.3620 1.4539 1.3195 1.3915 1.4095 1.4997 1.3536 1.4589 1.4701 1.3287 1.4171 1.4336 1.4300 1.4081 1.3655 1.4594 1.4887 1.1978 1.1923 1.0780 1.0924 1.0871 1.0743 1.0769 1.0757 1.0788 1.0677 1.0752 1.0856 1.0803 1.0664 1.0841 1.0605 1.0811 1.0630 9.2402 11.8506 1.0805 1.0789 1.0697 1.0785 1.0598 1.0768 1.0586 1.0515 1.0614 1.0611 1.0637 1.0621 1.0664 1.0609 1.0610 1.0378 1.0629 1.0644 1.0992 1.0956 1.1010 1.0982 1.0986 1.0983 1.1003 1.0976 1.0979 1.0976 1.0975 1.1001 1.0983 1.1007 1.0983 1.0987</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="174">0.0029 0.0040 0.0047 0.0108 0.0097 0.0155 0.0311 0.0277 0.0305 0.0387 0.0720 0.0243 0.0500 0.0717 0.1112 0.0933 0.1240 0.1210 0.1387 0.1599 0.1563 0.1409 0.1714 0.2213 0.2180 0.2736 0.2724 0.2870 0.2957 0.3812 0.3604 0.3251 0.4054 0.3990 0.4167 0.5009 0.4282 0.4190 0.5609 0.9654 0.6177 0.6293 0.8472 0.7889 0.7673 0.7216 0.8909 1.0571 0.5746 0.8031 1.1342 0.7661 0.7777 0.8821 1.0907 1.0275 1.0733 0.9428 0.9642 0.9626 1.0916 0.9596 1.0212 0.9960 1.2406 1.4108 1.3288 1.1288 1.1565 1.2380 1.2437 1.4767 1.1931 1.5649 1.3594 1.6110 1.1232 1.5853 1.3765 0.9880 1.7499 1.6115 1.6212 1.5227 1.3223 1.3748 2.2589 1.6142 1.4628 1.2952 1.5940 1.2783 1.4180 1.4533 1.7571 1.3090 1.4870 1.4638 1.3499 1.3144 1.4525 1.5946 1.4350 1.3471 1.4510 1.3278 1.4149 1.4406 1.5433 1.3977 1.5198 1.5386 1.3955 1.4963 1.5225 1.5295 1.5114 1.4739 1.5768 1.6373 1.3651 1.3770 1.3216 1.3435 1.3545 1.3452 1.3571 1.3612 1.3742 1.3604 1.3705 1.3938 1.3893 1.3764 1.4018 1.3838 1.4123 1.3945 14.5352 18.9537 5.3961 5.4099 5.4914 5.5484 5.4585 5.5902 5.5142 5.4931 5.5524 5.5570 5.5770 5.5757 5.6108 5.5854 5.6101 5.5273 5.6722 5.6981 5.8990 5.8948 5.9654 5.9627 5.9944 5.9988 6.0490 6.0566 6.0674 6.0869 6.0953 6.1498 6.1441 6.1587 6.2108 6.2194</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="174">3.2266 3.6177 0.4947 1.9355 0.9974 3.4814 2.3184 1.1795 0.2721 0.1753 0.0058 0.0666 1.8039 0.0945 0.6262 0.2263 1.7934 0.2106 1.0002 2.2428 0.1383 0.2617 0.8373 0.7250 0.4951 1.1797 0.9066 3.3831 1.1628 1.1242 1.2848 0.7554 0.1160 3.5704 3.1784 8.1085 4.7339 1.2413 1.2730 4.4690 2.9292 0.8356 5.5843 6.1968 4.7613 0.7482 5.8365 4.0674 1.4801 0.7375 2.1550 8.0455 7.1747 2.7283 2.9100 9.3985 16.7315 2.2603 1.5680 4.4161 0.2977 0.5285 3.0644 15.3669 110.6121 47.2532 40.0272 22.0280 7.8813 10.0250 32.2170 4.9721 29.3670 1.1908 3.0279 11.1158 36.2258 3.4387 6.4190 3.7809 12.5705 4.1758 5.7261 0.6566 14.5518 2.3108 118.0565 14.7912 7.2470 6.7826 1.7010 16.6772 124.8877 9.7285 7.3263 7.8341 9.2774 4.6000 20.5781 1.2693 15.6739 3.7141 1.9140 10.5435 2.6631 1.7576 7.8461 1.6044 12.6387 4.9846 5.0513 1.9858 1.0824 1.6689 6.2669 5.4291 0.5204 0.3389 1.8929 0.1366 21.2341 28.8548 12.5785 13.3718 15.7863 1.5621 15.8906 8.3326 30.8167 2.8296 5.6735 5.3960 11.8827 4.1186 5.8717 8.9053 16.0469 8.7951 234.6294 328.2461 4.3559 30.8401 16.9069 8.4453 44.1376 24.2219 11.2962 35.0306 3.7923 63.6374 21.2459 29.2824 13.5009 58.3957 26.1191 25.7993 31.2393 27.7025 30.7016 37.0189 45.1554 44.4631 25.7105 60.7610 19.1471 17.8060 58.0115 25.8171 27.5148 5.5000 46.4502 41.5796 26.7544 27.8106</array>
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               <property>
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
