<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000104429</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Jul-2017</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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.1789"
                        y3="-0.7720"
                        z3="1.2199"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.9331"
                        y3="-1.3597"
                        z3="-0.9102"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.4457"
                        y3="1.8451"
                        z3="-1.3471"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.6936"
                        y3="4.2549"
                        z3="0.1505"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.4316"
                        y3="-0.3783"
                        z3="-0.7028"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.9051"
                        y3="4.0898"
                        z3="-1.5506"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.9981"
                        y3="3.1758"
                        z3="-1.0038"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.6846"
                        y3="4.6854"
                        z3="1.2564"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.1325"
                        y3="-4.1901"
                        z3="-0.0289"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.0637"
                        y3="-3.2425"
                        z3="0.3178"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.4015"
                        y3="-3.4425"
                        z3="-0.2621"/>
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                        x3="0.3831"
                        y3="-5.0520"
                        z3="-1.2427"/>
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                        x3="-0.3800"
                        y3="-5.2531"
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                        z3="-0.6082"/>
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                        y3="-3.4205"
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                        z3="-1.4939"/>
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                        z3="0.1021"/>
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                        x3="-4.9856"
                        y3="-0.0612"
                        z3="-0.5000"/>
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                        z3="-0.1523"/>
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                        z3="-0.7706"/>
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                        y3="1.2799"
                        z3="1.5815"/>
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                        id="a31"
                        x3="-5.1238"
                        y3="2.5515"
                        z3="0.3450"/>
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                        id="a32"
                        x3="-6.1192"
                        y3="0.4031"
                        z3="0.1940"/>
                  <atom elementType="C"
                        id="a33"
                        x3="3.7057"
                        y3="3.3181"
                        z3="0.4405"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-6.1971"
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                        z3="0.6268"/>
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                        id="a35"
                        x3="5.9862"
                        y3="0.7502"
                        z3="-0.6664"/>
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                        id="a36"
                        x3="2.8467"
                        y3="2.6542"
                        z3="1.3203"/>
                  <atom elementType="C"
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                        x3="5.7263"
                        y3="2.9809"
                        z3="-1.0904"/>
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                        id="a38"
                        x3="-3.0848"
                        y3="3.1940"
                        z3="-0.4636"/>
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                        id="a39"
                        x3="-4.9250"
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                        z3="0.6629"/>
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                        x3="-0.3387"
                        y3="-5.8336"
                        z3="-1.5101"/>
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                        id="a41"
                        x3="0.5694"
                        y3="-4.4521"
                        z3="-2.1409"/>
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                        id="a42"
                        x3="1.3262"
                        y3="-5.5561"
                        z3="-0.9951"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.2055"
                        y3="-5.9191"
                        z3="0.8133"/>
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                        id="a44"
                        x3="0.4936"
                        y3="-5.8951"
                        z3="1.2661"/>
                  <atom elementType="H"
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                        x3="-0.6693"
                        y3="-4.8031"
                        z3="2.0555"/>
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                        id="a46"
                        x3="0.8970"
                        y3="-2.1926"
                        z3="-1.5577"/>
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                        id="a47"
                        x3="1.4070"
                        y3="-4.1556"
                        z3="2.2662"/>
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                        x3="-1.4548"
                        y3="-2.5635"
                        z3="1.7199"/>
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                        y3="-4.1358"
                        z3="-2.3147"/>
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                        y3="-0.7217"
                        z3="-1.0348"/>
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                        x3="3.2531"
                        y3="-2.6822"
                        z3="2.7801"/>
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                        id="a52"
                        x3="-3.5379"
                        y3="-1.3589"
                        z3="1.3467"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.7398"
                        y3="-2.9065"
                        z3="-2.6712"/>
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                        id="a54"
                        x3="-3.0375"
                        y3="0.4721"
                        z3="-1.3213"/>
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                        id="a55"
                        x3="2.3284"
                        y3="0.7952"
                        z3="2.2781"/>
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                        id="a56"
                        x3="-6.9444"
                        y3="-0.2747"
                        z3="0.3979"/>
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                        id="a57"
                        x3="3.5847"
                        y3="4.3760"
                        z3="0.2381"/>
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                        id="a58"
                        x3="-7.0686"
                        y3="2.0894"
                        z3="1.1614"/>
                  <atom elementType="H"
                        id="a59"
                        x3="2.0471"
                        y3="3.2030"
                        z3="1.8107"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a4 a39" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a37" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a39" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
               </bondArray>
               <formula concise="C 31 H 20 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">500.32689999999957</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/C31H20O8/c1-31(2,17-6-10-19(11-7-17)36-21-14-15-22-24(16-21)29(34)38-27(22)32)18-8-12-20(13-9-18)37-25-5-3-4-23-26(25)30(35)39-28(23)33/h3-16H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,36,33,30,16,17,14,15,20,21,18,19,32,34,29,11,10,23,22,26,31,27,28,24,25,39,37,38,35,9,8,6,7,5,2,1,4,3/E:(1,2)(6,7)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,32.1,33.1,34.1,35.1/rA:59OOOOO1O1O1O1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s1s18s19;s2s20s21;s1;s24;s2;s25;;s26s28;s24;s28;s26;s27;s31s32;s3s5s25;s30s33;s3s6s27;s4s7s28;s4s8s31;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s29;s30;s32;s33;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            <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-26477.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=000104429.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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>
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                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000104429</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 16 16 16 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 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="59">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 2 3 3 4 4 5 6 7 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 24 24 25 25 26 26 27 27 28 28 28 29 30 30 31 31 32 32 33 33 34 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">22 24 23 26 35 37 38 39 35 37 38 39 10 11 12 13 14 15 16 17 40 41 42 43 44 45 18 46 19 47 20 48 21 49 22 50 22 51 23 52 23 53 25 30 27 35 29 32 33 37 29 31 38 54 36 55 34 39 34 56 36 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.361 1.3848 1.3841 1.3628 1.3687 1.3687 1.3687 1.3687 1.2138 1.2138 1.2137 1.2138 1.5649 1.4912 1.5754 1.5692 1.3595 1.3594 1.3949 1.3948 1.097 1.0961 1.0977 1.0984 1.097 1.0963 1.3948 1.0842 1.3948 1.0808 1.3948 1.0866 1.395 1.0843 1.3949 1.0865 1.3948 1.0868 1.3835 1.0861 1.3836 1.0858 1.3656 1.3826 1.3712 1.4457 1.3973 1.4079 1.381 1.4457 1.3809 1.3712 1.4458 1.0846 1.408 1.0865 1.3809 1.4458 1.3975 1.0872 1.3974 1.0839 1.0839 1.0868</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">22 23 35 38 10 10 10 11 11 12 9 9 14 9 9 16 9 9 9 40 40 41 9 9 9 43 43 44 10 10 18 10 10 19 11 11 20 11 11 21 14 14 22 15 15 22 16 16 23 17 17 23 1 1 18 2 2 20 1 1 25 24 24 27 2 2 29 25 25 33 29 29 31 26 26 28 24 24 36 28 28 34 26 26 34 27 27 36 31 31 32 3 3 5 30 30 33 3 3 6 4 4 7 4 4 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 2 3 4 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">24 26 37 39 11 12 13 12 13 13 14 15 15 16 17 17 40 41 42 41 42 42 43 44 45 44 45 45 18 46 46 19 47 47 20 48 48 21 49 49 22 50 50 22 51 51 23 52 52 23 53 53 18 19 19 20 21 21 25 30 30 27 35 35 29 32 32 33 37 37 31 38 38 28 54 54 36 55 55 34 39 39 34 56 56 36 57 57 32 58 58 5 25 25 33 59 59 6 27 27 7 28 28 8 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">117.7013 117.6316 113.2094 113.2197 112.4299 104.5839 111.8117 115.6135 108.5272 103.5677 117.2871 117.3342 125.3787 119.988 120.019 119.993 111.2388 112.8029 111.0171 107.5807 107.0438 106.8681 110.0387 112.3675 112.9989 106.4585 106.0983 108.4876 117.3126 123.4224 119.2648 117.3178 126.1183 116.5633 120.006 121.3563 118.6377 120.0051 122.9954 116.9994 119.9952 118.348 121.648 119.9959 119.7348 120.2692 119.1792 118.5692 122.236 119.1706 119.9651 120.8643 119.9823 120.0179 119.9998 119.1638 119.1902 121.646 121.1214 119.4971 119.3815 120.9596 130.6031 108.4372 119.7103 119.5785 120.7112 122.0117 108.4299 129.5584 122.0079 129.5604 108.4316 117.2854 122.4257 120.2752 119.6569 121.4341 118.9063 122.0086 108.4357 129.5557 120.7012 119.867 119.4317 117.2853 121.8731 120.8416 117.2857 121.8724 120.8419 127.2763 104.9608 127.7629 120.705 119.5275 119.7674 127.5567 104.9627 127.4806 127.56 104.9557 127.4842 127.5719 104.9573 127.4707</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="158">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="158">24 24 22 22 26 26 23 23 37 37 35 35 39 39 38 38 11 11 12 12 13 13 10 10 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 9 9 15 15 9 9 14 14 9 9 17 17 9 9 16 16 10 10 46 46 10 10 47 47 11 11 48 48 11 11 49 49 14 14 50 50 15 15 51 51 16 16 52 52 17 17 53 53 1 1 30 30 1 1 25 25 24 24 35 35 24 24 27 27 2 2 32 32 2 2 29 29 25 25 37 37 25 25 33 33 31 31 38 38 29 29 38 38 29 29 31 31 24 24 55 55 28 28 39 39 28 28 34 34 26 26 56 56 27 27 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="158">1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 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 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="158">22 22 24 24 23 23 26 26 35 35 37 37 38 38 39 39 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 30 30 30 30 27 27 27 27 35 35 35 35 29 29 29 29 32 32 32 32 33 33 33 33 37 37 37 37 29 29 29 29 31 31 31 31 38 38 38 38 36 36 36 36 34 34 34 34 39 39 39 39 34 34 34 34 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="158">18 19 25 30 20 21 29 32 5 25 6 27 7 28 8 31 14 15 14 15 14 15 16 17 16 17 16 17 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 18 46 18 46 19 47 19 47 20 48 20 48 21 49 21 49 22 50 22 50 22 51 22 51 23 52 23 52 23 53 23 53 1 19 1 19 1 18 1 18 2 21 2 21 2 20 2 20 27 35 27 35 36 55 36 55 33 37 33 37 3 5 3 5 28 54 28 54 34 56 34 56 36 57 36 57 3 6 3 6 26 54 26 54 34 39 34 39 4 7 4 7 33 59 33 59 32 58 32 58 4 8 4 8 31 58 31 58 30 59 30 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="158">45.0048 -135.0236 -120.0062 59.9787 44.9967 -135.034 44.9206 -134.9994 -179.9186 -0.0006 -179.9326 -0.002 179.898 -0.002 179.9153 0.0003 -60.003 119.9636 66.2001 -113.8333 177.6213 -2.4121 -60.0028 119.968 179.9983 -0.0309 64.2104 -115.8189 174.0311 -64.976 54.9403 -61.7778 59.2151 179.1314 56.7899 177.7828 -62.301 -178.4157 -59.9778 63.1955 57.0042 175.442 -61.3847 -66.3554 52.0824 175.2557 179.9632 0.1253 -0.0004 -179.8384 -179.9623 -0.2517 0.0013 179.7119 179.9596 -0.0918 -0.0112 179.9374 -179.963 0.078 0.0078 -179.9512 0.0049 178.9405 179.8498 -1.2146 -0.0066 179.9236 -179.7452 0.185 0.0112 178.6033 -179.9388 -1.3467 -0.0045 179.9874 179.9569 -0.0513 179.9614 -0.0102 1.0617 -178.9098 -179.9605 0.0111 0.1097 -179.9187 179.9604 -0.0081 1.4223 -178.5462 -179.9638 0.0047 0.0445 -179.9871 179.977 -0.0123 -0.008 -179.9973 -179.9817 0.6266 0.0036 -179.3881 0.0127 -179.9958 -179.9959 -0.0044 179.9935 -0.089 0.0031 179.9206 -179.9228 1.4261 -0.0038 -178.6549 179.9239 -0.03 0.0048 -179.9491 -0.0122 179.9734 179.9983 -0.0162 0.0039 179.9346 179.9946 -0.0747 -0.0011 178.6805 -179.9961 -1.3144 0.0052 -179.9987 -179.9989 -0.0028 179.9984 0.0983 0.003 -179.8972 -0.0036 -179.8838 179.4035 -0.4767 -0.0042 179.9836 -179.9993 -0.0115 0.0016 -179.9135 179.9972 0.0822 -0.0008 -179.9887 179.9533 -0.0347 0.0077 179.8876 -179.9781 -0.0982</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="158">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">338</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</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">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </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= 37675 NPrTT= 197130 LenC2= 27545 LenP2D= 81087.</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= 430 RedAO= T EigKep= 3.79D-04 NBF= 430</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430</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 16 out of a maximum of 338</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="171">0.00222 0.00233 0.00370 0.00492 0.01197 0.01623 0.01634 0.01651 0.01689 0.01767 0.01824 0.01865 0.01930 0.01997 0.02038 0.02046 0.02051 0.02076 0.02083 0.02101 0.02102 0.02120 0.02137 0.02153 0.02157 0.02159 0.02163 0.02171 0.02184 0.02190 0.02200 0.02210 0.02221 0.02232 0.02240 0.02242 0.02249 0.02254 0.02257 0.02285 0.02333 0.02357 0.02381 0.02454 0.02523 0.02826 0.03468 0.04026 0.04827 0.05173 0.05256 0.05259 0.05591 0.05602 0.06838 0.07112 0.12790 0.14121 0.15774 0.15842 0.15925 0.15964 0.15993 0.15996 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16011 0.16015 0.16033 0.16057 0.16094 0.16124 0.16647 0.20963 0.21286 0.21831 0.22047 0.22252 0.22635 0.22838 0.23053 0.23533 0.23573 0.23748 0.24008 0.24188 0.24582 0.24729 0.24908 0.24963 0.24994 0.24995 0.24999 0.25009 0.25087 0.25273 0.25573 0.25699 0.25720 0.26187 0.26531 0.27885 0.29221 0.30812 0.33868 0.33945 0.33998 0.34022 0.34108 0.34139 0.34682 0.35146 0.35163 0.35199 0.35225 0.35228 0.35277 0.35292 0.35402 0.35502 0.35525 0.35532 0.35554 0.35656 0.36046 0.36387 0.36710 0.37617 0.38334 0.39911 0.41101 0.41488 0.42207 0.42297 0.42580 0.43340 0.43744 0.43984 0.45182 0.45487 0.45936 0.46437 0.46576 0.46658 0.46871 0.47347 0.47615 0.48000 0.48303 0.48380 0.48646 0.49050 0.49370 0.49793 0.50231 0.50496 0.51242 0.51759 0.52705 0.53421 0.60551 0.96819 0.97944 0.98099 0.99055 1.53328</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.20133224D-06.</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">0.00234475 0.00000293 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000127 0.00000014 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="328">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="328">2.69215 2.63964 2.71339 2.64455 2.78713 2.73096 2.71367 2.80635 2.33004 2.33829 2.34383 2.32881 2.93598 2.93333 2.93783 2.93868 2.68774 2.67706 2.68883 2.67646 2.08943 2.08607 2.08605 2.08649 2.08843 2.08611 2.65795 2.07098 2.67191 2.06739 2.65697 2.06990 2.67571 2.06682 2.67017 2.06824 2.65760 2.06701 2.66717 2.06910 2.65291 2.06747 2.66939 2.69055 2.67634 2.80236 2.68842 2.69172 2.64877 2.81697 2.64442 2.67054 2.81859 2.06443 2.67084 2.06605 2.66449 2.79274 2.66232 2.06657 2.68149 2.06612 2.06698 2.06777 2.11963 2.07293 1.90290 1.89688 1.85271 1.90419 1.96503 1.96428 1.90526 1.87406 2.07483 2.15279 2.05502 2.07117 2.15263 2.05794 1.93794 1.96528 1.90933 1.89204 1.88358 1.87282 1.91199 1.93453 1.96700 1.88301 1.87625 1.88831 2.12618 2.08957 2.06729 2.11725 2.10048 2.06541 2.12298 2.08772 2.07194 2.11680 2.09937 2.06670 2.07455 2.10332 2.10531 2.08250 2.12020 2.08048 2.07230 2.11021 2.10048 2.07615 2.11780 2.08911 2.13404 2.03625 2.10957 2.10229 2.06239 2.11785 2.04867 2.17208 2.06099 2.09485 2.28332 1.90501 2.15441 2.01046 2.11808 2.14029 1.89510 2.24779 2.13884 2.24698 1.89734 2.03657 2.13207 2.11454 2.10961 2.09623 2.07729 2.10537 1.90291 2.27490 2.10710 2.05880 2.11728 2.04508 2.11175 2.12635 2.06034 2.11097 2.11187 2.10512 1.85375 2.32431 2.11552 2.06262 2.10505 2.13353 1.86801 2.28164 2.13415 1.87205 2.27693 2.10928 1.85556 2.31835 0.80124 -2.42729 -2.82796 0.37278 1.10685 -2.07309 0.15551 -3.00876 3.13938 0.00088 -3.14018 -0.00105 -3.12656 0.00480 -3.14134 -0.00017 -1.03631 2.06915 1.08454 -2.09319 -3.11993 -0.01447 -1.06029 2.02246 3.14101 -0.05943 1.06204 -2.13840 -3.12136 -0.99603 1.08475 -1.06971 1.05562 3.13640 1.02737 -3.13049 -1.04971 3.12781 -1.07942 1.03981 1.07501 -3.13223 -1.01300 -1.05918 1.01677 3.13600 3.08435 -0.03904 -0.02313 3.13666 -3.07101 0.05906 0.03482 -3.11829 3.04784 -0.05817 -0.03812 3.13905 -3.02960 0.08467 0.05356 -3.11535 -0.01841 3.12477 3.10520 -0.03480 -0.00475 3.13534 -3.13505 0.00505 -0.01825 -3.13905 3.08808 -0.03273 -0.01230 3.11201 -3.12708 -0.00276 3.10090 0.04983 -0.04229 -3.09336 -3.09453 -0.03857 0.04853 3.10448 -3.11937 0.06180 0.00156 -3.10046 3.13345 -0.04685 0.00884 3.11174 -3.09245 0.05307 -0.00613 3.13938 3.09120 -0.03833 0.00913 -3.12039 -0.00162 -3.13872 3.13683 -0.00027 3.13763 -0.00031 -0.00037 -3.13831 3.13000 -0.00989 0.01244 -3.12745 -3.12563 0.01639 -0.00621 3.13582 0.00630 -3.13887 -3.14076 -0.00274 0.00082 3.13966 -3.13592 0.00292 -0.00895 3.13096 3.12357 -0.01970 -0.00097 -3.14119 -3.13510 0.00787 -3.14143 -0.01121 -0.00791 3.12231 -0.00450 3.13841 3.12515 -0.01512 0.00757 -3.13881 -3.13572 0.00108 -0.00484 3.13626 3.13830 -0.00379 -0.00402 -3.14082 3.13712 0.00032 -0.00321 3.13703 -3.14120 -0.00095</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="328">0.00035 0.00020 -0.00005 0.00002 -0.00061 0.00043 0.00032 -0.00052 0.00012 -0.00010 -0.00020 0.00002 -0.00002 0.00021 0.00026 -0.00011 -0.00005 -0.00038 0.00002 0.00011 0.00008 0.00000 0.00006 0.00009 0.00012 0.00008 0.00024 -0.00001 0.00029 -0.00005 0.00036 0.00001 0.00013 -0.00009 -0.00013 0.00011 -0.00019 0.00011 -0.00011 0.00010 0.00006 0.00011 0.00004 -0.00004 0.00024 0.00006 0.00001 0.00010 -0.00012 -0.00021 0.00026 0.00003 -0.00025 0.00009 0.00013 0.00008 0.00001 0.00007 0.00003 0.00005 0.00023 0.00012 0.00007 -0.00009 -0.00082 0.00016 0.00006 0.00000 0.00052 -0.00012 -0.00053 0.00054 -0.00038 -0.00003 0.00009 -0.00035 0.00022 -0.00033 0.00033 0.00000 0.00016 0.00013 0.00005 -0.00016 -0.00011 -0.00009 0.00007 -0.00004 -0.00005 0.00007 0.00000 -0.00004 -0.00013 0.00017 -0.00003 -0.00001 0.00027 -0.00025 0.00003 0.00003 -0.00004 -0.00009 0.00030 -0.00019 -0.00014 0.00015 -0.00001 -0.00019 0.00006 0.00013 -0.00003 -0.00008 0.00012 0.00013 0.00003 -0.00015 -0.00051 0.00023 0.00028 -0.00022 0.00025 -0.00002 0.00020 -0.00023 0.00003 -0.00002 0.00018 -0.00017 0.00006 -0.00011 0.00005 -0.00002 0.00007 -0.00005 0.00002 0.00012 -0.00015 -0.00014 0.00001 0.00013 0.00004 0.00000 -0.00004 0.00010 0.00009 -0.00019 0.00009 0.00014 -0.00022 0.00006 0.00018 -0.00024 -0.00012 0.00007 0.00005 -0.00001 0.00017 -0.00016 -0.00009 -0.00029 0.00037 -0.00019 -0.00013 0.00033 -0.00040 0.00005 0.00037 0.00015 -0.00001 -0.00014 0.00156 0.00155 -0.00067 -0.00074 -0.00139 -0.00144 0.00105 0.00107 -0.00040 -0.00006 -0.00040 0.00017 -0.00006 0.00110 -0.00034 -0.00062 0.00159 0.00017 0.00247 0.00106 0.00202 0.00060 -0.00033 -0.00048 -0.00082 -0.00097 -0.00087 -0.00102 -0.00080 -0.00080 -0.00080 0.00009 0.00010 0.00010 -0.00007 -0.00007 -0.00007 0.00292 0.00302 0.00290 0.00284 0.00294 0.00282 0.00242 0.00253 0.00241 -0.00071 -0.00141 0.00063 -0.00006 0.00054 0.00163 -0.00087 0.00022 0.00030 -0.00039 0.00042 -0.00026 -0.00020 0.00070 -0.00036 0.00054 -0.00010 -0.00086 0.00058 -0.00017 0.00058 0.00091 -0.00050 -0.00017 -0.00018 -0.00069 0.00050 -0.00002 0.00004 0.00081 -0.00084 -0.00008 -0.00022 -0.00021 0.00053 0.00055 0.00003 -0.00002 -0.00029 -0.00035 -0.00020 -0.00015 0.00031 0.00035 0.00027 0.00021 -0.00048 -0.00053 -0.00009 0.00016 -0.00004 0.00021 -0.00002 0.00011 -0.00009 0.00004 0.00012 0.00039 -0.00007 0.00019 -0.00031 0.00009 -0.00008 0.00031 0.00037 -0.00012 0.00035 -0.00015 -0.00011 -0.00013 -0.00008 -0.00010 -0.00007 -0.00001 -0.00039 -0.00033 -0.00022 0.00041 0.00006 0.00069 -0.00046 0.00002 -0.00072 -0.00023 0.00031 0.00060 0.00052 0.00081 -0.00097 0.00032 -0.00119 0.00009 0.00014 0.00040 0.00001 0.00027 -0.00003 0.00004 -0.00038 -0.00032 -0.00014 -0.00045 0.00019 -0.00013 -0.00008 -0.00015 -0.00006 -0.00013 -0.00006 -0.00032 -0.00013 -0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="328">2.69250 2.63984 2.71334 2.64458 2.78652 2.73140 2.71398 2.80583 2.33016 2.33820 2.34363 2.32883 2.93596 2.93355 2.93810 2.93857 2.68770 2.67668 2.68885 2.67657 2.08950 2.08607 2.08611 2.08659 2.08855 2.08619 2.65818 2.07097 2.67219 2.06733 2.65733 2.06991 2.67584 2.06672 2.67004 2.06834 2.65741 2.06712 2.66706 2.06920 2.65296 2.06757 2.66943 2.69051 2.67658 2.80242 2.68843 2.69183 2.64865 2.81677 2.64468 2.67057 2.81834 2.06452 2.67097 2.06613 2.66450 2.79281 2.66235 2.06662 2.68172 2.06624 2.06705 2.06768 2.11881 2.07308 1.90296 1.89688 1.85324 1.90406 1.96450 1.96482 1.90488 1.87403 2.07492 2.15245 2.05524 2.07084 2.15296 2.05794 1.93811 1.96540 1.90938 1.89188 1.88347 1.87273 1.91206 1.93449 1.96694 1.88308 1.87626 1.88826 2.12605 2.08975 2.06726 2.11723 2.10075 2.06516 2.12302 2.08775 2.07190 2.11671 2.09967 2.06651 2.07441 2.10347 2.10530 2.08232 2.12026 2.08061 2.07227 2.11013 2.10060 2.07629 2.11783 2.08895 2.13353 2.03648 2.10985 2.10207 2.06263 2.11783 2.04886 2.17185 2.06102 2.09484 2.28350 1.90484 2.15447 2.01035 2.11813 2.14027 1.89518 2.24773 2.13886 2.24710 1.89720 2.03643 2.13208 2.11467 2.10964 2.09623 2.07725 2.10547 1.90301 2.27471 2.10719 2.05894 2.11706 2.04514 2.11193 2.12612 2.06022 2.11104 2.11192 2.10511 1.85392 2.32415 2.11543 2.06234 2.10542 2.13334 1.86788 2.28197 2.13375 1.87210 2.27729 2.10942 1.85555 2.31822 0.80280 -2.42574 -2.82863 0.37204 1.10546 -2.07452 0.15656 -3.00769 3.13898 0.00082 -3.14057 -0.00087 -3.12662 0.00590 3.14150 -0.00078 -1.03472 2.06932 1.08701 -2.09214 -3.11791 -0.01387 -1.06062 2.02197 3.14019 -0.06040 1.06117 -2.13941 -3.12216 -0.99683 1.08395 -1.06961 1.05572 3.13650 1.02730 -3.13056 -1.04977 3.13073 -1.07640 1.04271 1.07785 -3.12929 -1.01018 -1.05675 1.01930 3.13841 3.08364 -0.04045 -0.02249 3.13661 -3.07048 0.06069 0.03396 -3.11807 3.04814 -0.05856 -0.03769 3.13879 -3.02980 0.08537 0.05321 -3.11481 -0.01852 3.12392 3.10578 -0.03497 -0.00418 3.13625 -3.13555 0.00488 -0.01843 -3.13975 3.08858 -0.03274 -0.01226 3.11281 -3.12792 -0.00284 3.10067 0.04962 -0.04176 -3.09281 -3.09450 -0.03860 0.04823 3.10413 -3.11956 0.06165 0.00187 -3.10010 3.13372 -0.04663 0.00837 3.11120 -3.09254 0.05322 -0.00617 3.13959 3.09118 -0.03821 0.00904 -3.12035 -0.00150 -3.13834 3.13675 -0.00008 3.13733 -0.00022 -0.00045 -3.13799 3.13037 -0.01001 0.01279 -3.12759 -3.12575 0.01627 -0.00629 3.13572 0.00622 -3.13888 -3.14115 -0.00307 0.00059 3.14007 -3.13586 0.00362 -0.00941 3.13098 3.12286 -0.01993 -0.00066 -3.14059 -3.13458 0.00867 3.14079 -0.01089 -0.00910 3.12240 -0.00436 3.13880 3.12516 -0.01486 0.00754 -3.13877 -3.13611 0.00076 -0.00497 3.13580 3.13849 -0.00392 -0.00410 -3.14097 3.13706 0.00019 -0.00327 3.13671 -3.14132 -0.00134</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">0.000298 0.000047 0.009754 0.002344</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">-1.419097e-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 2 3 3 4 4 5 6 7 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 24 24 25 25 26 26 27 27 28 28 28 29 30 30 31 31 32 32 33 33 34 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">22 24 23 26 35 37 38 39 35 37 38 39 10 11 12 13 14 15 16 17 40 41 42 43 44 45 18 46 19 47 20 48 21 49 22 50 22 51 23 52 23 53 25 30 27 35 29 32 33 37 29 31 38 54 36 55 34 39 34 56 36 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.4246 1.3968 1.4359 1.3994 1.4749 1.4452 1.436 1.4851 1.233 1.2374 1.2403 1.2324 1.5537 1.5523 1.5546 1.5551 1.4223 1.4166 1.4229 1.4163 1.1057 1.1039 1.1039 1.1041 1.1052 1.1039 1.4065 1.0959 1.4139 1.094 1.406 1.0953 1.4159 1.0937 1.413 1.0945 1.4063 1.0938 1.4114 1.0949 1.4039 1.0941 1.4126 1.4238 1.4163 1.4829 1.4227 1.4244 1.4017 1.4907 1.3994 1.4132 1.4915 1.0925 1.4133 1.0933 1.41 1.4779 1.4088 1.0936 1.419 1.0933 1.0938 1.0942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">22 23 35 38 10 10 10 11 11 12 9 9 14 9 9 16 9 9 9 40 40 41 9 9 9 43 43 44 10 10 18 10 10 19 11 11 20 11 11 21 14 14 22 15 15 22 16 16 23 17 17 23 1 1 18 2 2 20 1 1 25 24 24 27 2 2 29 25 25 33 29 29 31 26 26 28 24 24 36 28 28 34 26 26 34 27 27 36 31 31 32 3 3 5 30 30 33 3 3 6 4 4 7 4 4 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 2 3 4 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">24 26 37 39 11 12 13 12 13 13 14 15 15 16 17 17 40 41 42 41 42 42 43 44 45 44 45 45 18 46 46 19 47 47 20 48 48 21 49 49 22 50 50 22 51 51 23 52 52 23 53 53 18 19 19 20 21 21 25 30 30 27 35 35 29 32 32 33 37 37 31 38 38 28 54 54 36 55 55 34 39 39 34 56 56 36 57 57 32 58 58 5 25 25 33 59 59 6 27 27 7 28 28 8 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">121.4457 118.7699 109.0283 108.6832 106.1527 109.1018 112.5878 112.545 109.1635 107.3756 118.8793 123.3459 117.7439 118.6693 123.3369 117.9115 111.0359 112.6021 109.3967 108.4061 107.9213 107.3049 109.5488 110.8402 112.7006 107.8887 107.5012 108.1921 121.8212 119.7237 118.4472 121.3094 120.3484 118.3391 121.638 119.6177 118.7136 121.2834 120.2852 118.4134 118.8631 120.5114 120.6255 119.3187 121.4788 119.2025 118.7341 120.9062 120.3489 118.9549 121.3408 119.6969 122.2715 116.6685 120.8693 120.4526 118.1661 121.3438 117.3799 124.451 118.086 120.0263 130.8245 109.1489 123.4388 115.191 121.3571 122.6293 108.5814 128.7887 122.5463 128.7422 108.7098 116.6868 122.1587 121.1544 120.8715 120.1052 119.0197 120.629 109.0288 130.3421 120.7278 117.9607 121.3115 117.1744 120.9943 121.831 118.0487 120.9496 121.0012 120.6145 106.2122 133.1729 121.2102 118.1795 120.6102 122.2423 107.0291 130.7284 122.2781 107.2605 130.4582 120.8527 106.3156 132.8317</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="157">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="157">24 24 22 22 26 26 23 23 37 37 35 35 39 39 38 38 11 11 12 12 13 13 10 10 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 9 9 15 15 9 9 14 14 9 9 17 17 9 9 16 16 10 10 46 46 10 10 47 47 11 11 48 48 11 11 49 49 14 14 50 50 15 15 51 51 16 16 52 52 17 17 53 53 1 1 30 30 1 1 25 25 24 24 35 35 24 24 27 27 2 2 32 32 2 2 29 29 25 25 37 37 25 25 33 33 31 31 38 38 29 29 38 38 29 29 31 31 24 24 55 55 28 28 39 39 28 28 34 34 26 26 56 56 27 27 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="157">1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 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 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="157">22 22 24 24 23 23 26 26 35 35 37 37 38 38 39 39 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 30 30 30 30 27 27 27 27 35 35 35 35 29 29 29 29 32 32 32 32 33 33 33 33 37 37 37 37 29 29 29 29 31 31 31 31 38 38 38 38 36 36 36 36 34 34 34 34 39 39 39 39 34 34 34 34 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="157">18 19 25 30 20 21 29 32 5 25 6 27 7 28 8 31 14 15 14 15 14 15 16 17 16 17 16 17 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 18 46 18 46 19 47 19 47 20 48 20 48 21 49 21 49 22 50 22 50 22 51 22 51 23 52 23 52 23 53 23 53 1 19 1 19 1 18 1 18 2 21 2 21 2 20 2 20 27 35 27 35 36 55 36 55 33 37 33 37 3 5 3 5 28 54 28 54 34 56 34 56 36 57 36 57 3 6 3 6 26 54 26 54 34 39 34 39 4 7 4 7 33 59 33 59 32 58 32 58 4 8 4 8 31 58 31 58 30 59 30</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="157">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <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>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.1789"
                                 y3="-0.7720"
                                 z3="1.2199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.9331"
                                 y3="-1.3597"
                                 z3="-0.9102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.4457"
                                 y3="1.8451"
                                 z3="-1.3471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.6936"
                                 y3="4.2549"
                                 z3="0.1505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.4316"
                                 y3="-0.3783"
                                 z3="-0.7028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.9051"
                                 y3="4.0898"
                                 z3="-1.5506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.9981"
                                 y3="3.1758"
                                 z3="-1.0038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.6846"
                                 y3="4.6854"
                                 z3="1.2564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.1325"
                                 y3="-4.1901"
                                 z3="-0.0289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.0637"
                                 y3="-3.2425"
                                 z3="0.3178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.4015"
                                 y3="-3.4425"
                                 z3="-0.2621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.3831"
                                 y3="-5.0520"
                                 z3="-1.2427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.3800"
                                 y3="-5.2531"
                                 z3="1.0986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.4075"
                                 y3="-2.3084"
                                 z3="-0.6082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.6729"
                                 y3="-3.4205"
                                 z3="1.5199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.9404"
                                 y3="-2.6504"
                                 z3="0.7517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.0494"
                                 y3="-3.5346"
                                 z3="-1.4939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.4731"
                                 y3="-1.4630"
                                 z3="-0.2994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.7385"
                                 y3="-2.5752"
                                 z3="1.8289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.1269"
                                 y3="-1.9503"
                                 z3="0.5337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.2361"
                                 y3="-2.8345"
                                 z3="-1.7120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.1387"
                                 y3="-1.5965"
                                 z3="0.9192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.7553"
                                 y3="-2.0539"
                                 z3="-0.6945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.0247"
                                 y3="0.5796"
                                 z3="0.9609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.8611"
                                 y3="1.2336"
                                 z3="0.1021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.9856"
                                 y3="-0.0612"
                                 z3="-0.5000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.7051"
                                 y3="2.5719"
                                 z3="-0.1523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.0198"
                                 y3="2.0992"
                                 z3="-0.3308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.9145"
                                 y3="0.7944"
                                 z3="-0.7706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.0068"
                                 y3="1.2799"
                                 z3="1.5815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.1238"
                                 y3="2.5515"
                                 z3="0.3450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.1192"
                                 y3="0.4031"
                                 z3="0.1940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.7057"
                                 y3="3.3181"
                                 z3="0.4405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-6.1971"
                                 y3="1.7296"
                                 z3="0.6268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="5.9862"
                                 y3="0.7502"
                                 z3="-0.6664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="2.8467"
                                 y3="2.6542"
                                 z3="1.3203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="5.7263"
                                 y3="2.9809"
                                 z3="-1.0904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-3.0848"
                                 y3="3.1940"
                                 z3="-0.4636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-4.9250"
                                 y3="3.9478"
                                 z3="0.6629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.3387"
                                 y3="-5.8336"
                                 z3="-1.5101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.5694"
                                 y3="-4.4521"
                                 z3="-2.1409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.3262"
                                 y3="-5.5561"
                                 z3="-0.9951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.2055"
                                 y3="-5.9191"
                                 z3="0.8133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.4936"
                                 y3="-5.8951"
                                 z3="1.2661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.6693"
                                 y3="-4.8031"
                                 z3="2.0555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.8970"
                                 y3="-2.1926"
                                 z3="-1.5577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.4070"
                                 y3="-4.1556"
                                 z3="2.2662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.4548"
                                 y3="-2.5635"
                                 z3="1.7199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.6746"
                                 y3="-4.1358"
                                 z3="-2.3147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.7734"
                                 y3="-0.7217"
                                 z3="-1.0348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.2531"
                                 y3="-2.6822"
                                 z3="2.7801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.5379"
                                 y3="-1.3589"
                                 z3="1.3467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.7398"
                                 y3="-2.9065"
                                 z3="-2.6712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.0375"
                                 y3="0.4721"
                                 z3="-1.3213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.3284"
                                 y3="0.7952"
                                 z3="2.2781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.9444"
                                 y3="-0.2747"
                                 z3="0.3979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.5847"
                                 y3="4.3760"
                                 z3="0.2381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-7.0686"
                                 y3="2.0894"
                                 z3="1.1614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="2.0471"
                                 y3="3.2030"
                                 z3="1.8107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a37" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a13 a45" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a47" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a48" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a49" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a50" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a51" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a53" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a27 a33" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a36" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a39" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                           <bond atomRefs2="a36 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 31 H 20 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">500.32689999999957</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C31H20O8/c1-31(2,17-6-10-19(11-7-17)36-21-14-15-22-24(16-21)29(34)38-27(22)32)18-8-12-20(13-9-18)37-25-5-3-4-23-26(25)30(35)39-28(23)33/h3-16H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,36,33,30,16,17,14,15,20,21,18,19,32,34,29,11,10,23,22,26,31,27,28,24,25,39,37,38,35,9,8,6,7,5,2,1,4,3/E:(1,2)(6,7)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,32.1,33.1,34.1,35.1/rA:59OOOOO1O1O1O1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s1s18s19;s2s20s21;s1;s24;s2;s25;;s26s28;s24;s28;s26;s27;s31s32;s3s5s25;s30s33;s3s6s27;s4s7s28;s4s8s31;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s29;s30;s32;s33;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1056365 0.0549796 0.0390703</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="130">-18.79623 -18.79332 -18.79000 -10.06455 -10.06027 -10.05742 -10.05706 -10.01278 -10.00685 -9.98638 -9.97903 -9.95445 -9.95442 -9.95176 -9.95023 -9.95014 -9.94904 -9.94796 -9.94748 -9.94654 -9.94532 -9.93566 -9.92735 -9.92728 -9.92440 -9.92429 -9.92214 -9.91815 -9.91788 -9.91594 -9.91494 -9.91325 -9.89772 -9.89644 -1.09786 -1.09242 -1.04482 -1.03435 -1.02098 -1.01398 -0.99365 -0.98696 -0.84853 -0.84773 -0.82344 -0.81038 -0.76878 -0.75679 -0.75352 -0.74133 -0.73701 -0.71092 -0.70583 -0.69952 -0.68053 -0.67389 -0.66810 -0.63890 -0.63538 -0.62964 -0.61527 -0.60946 -0.59500 -0.58237 -0.57802 -0.57611 -0.55647 -0.54314 -0.53147 -0.52556 -0.51323 -0.49630 -0.49062 -0.48269 -0.47911 -0.47805 -0.47674 -0.46429 -0.46210 -0.45638 -0.45161 -0.43856 -0.42905 -0.42740 -0.42480 -0.41944 -0.41870 -0.41511 -0.40836 -0.40704 -0.40382 -0.40104 -0.39708 -0.39670 -0.39126 -0.39017 -0.38455 -0.37874 -0.37667 -0.37479 -0.36969 -0.36546 -0.36164 -0.35807 -0.35711 -0.35446 -0.35018 -0.34824 -0.34357 -0.33572 -0.33150 -0.32299 -0.31495 -0.30834 -0.30514 -0.30252 -0.30051 -0.28697 -0.28181 -0.27884 -0.27249 -0.26749 -0.26279 -0.25918 -0.25570 -0.25321 -0.24785 -0.24707 -0.22609 -0.21379</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="295">-0.14060 -0.13735 -0.09986 -0.09015 -0.06116 -0.05702 -0.05143 -0.03660 -0.03153 -0.02881 -0.00104 0.00663 0.04850 0.05770 0.06317 0.06950 0.07496 0.07816 0.08178 0.08507 0.08810 0.09113 0.09443 0.09650 0.09670 0.10294 0.10468 0.10793 0.11196 0.11541 0.11789 0.12219 0.12471 0.12846 0.13076 0.14136 0.14466 0.15039 0.15532 0.16053 0.16082 0.16733 0.16970 0.17244 0.17420 0.18050 0.18319 0.18511 0.18764 0.19318 0.19612 0.20163 0.20350 0.20865 0.21282 0.21707 0.21940 0.22182 0.22279 0.22470 0.22553 0.23109 0.23490 0.23617 0.24028 0.24693 0.24987 0.25446 0.25776 0.26396 0.26789 0.26978 0.27107 0.27600 0.27719 0.28050 0.28329 0.28400 0.28839 0.29771 0.29992 0.30245 0.30889 0.31002 0.31325 0.31620 0.31928 0.32378 0.32563 0.33184 0.33483 0.33834 0.33975 0.34120 0.34456 0.34653 0.34807 0.34946 0.35205 0.35526 0.36062 0.36317 0.36379 0.36566 0.37364 0.38047 0.38476 0.38733 0.38920 0.38936 0.39428 0.40009 0.40400 0.40654 0.40910 0.41378 0.41395 0.42059 0.42454 0.42863 0.43243 0.43445 0.43849 0.44018 0.44210 0.44318 0.45055 0.45290 0.45942 0.46406 0.46842 0.47214 0.47961 0.48680 0.49185 0.49602 0.50121 0.50403 0.51610 0.52511 0.53100 0.53393 0.54137 0.54718 0.55453 0.55728 0.56733 0.57262 0.58373 0.59966 0.60349 0.60897 0.61235 0.61826 0.61960 0.62366 0.63754 0.63785 0.64440 0.64980 0.65070 0.65250 0.65802 0.66413 0.66832 0.67529 0.67730 0.68314 0.69202 0.70413 0.70695 0.71998 0.73200 0.73324 0.74584 0.75416 0.76533 0.77730 0.78265 0.78791 0.78921 0.79521 0.79810 0.81369 0.82026 0.82436 0.83109 0.84014 0.85281 0.86039 0.86176 0.86523 0.87524 0.87769 0.89006 0.89666 0.89851 0.91064 0.91456 0.91935 0.92187 0.92984 0.93758 0.94117 0.95400 0.96493 0.96937 0.97935 0.98539 0.99374 1.00312 1.00941 1.01179 1.02327 1.03308 1.04428 1.05427 1.06614 1.08129 1.08431 1.09597 1.10200 1.11441 1.11540 1.12077 1.14226 1.14484 1.15264 1.15769 1.16316 1.17077 1.17661 1.18145 1.19817 1.21388 1.22994 1.25203 1.26921 1.29369 1.31505 1.36914 1.37580 1.41951 1.43336 1.47734 1.48014 1.51680 1.52838 1.60999 1.62604 1.68921 1.69874 1.70391 1.72335 1.79134 1.80232 22.22025 22.23106 22.30173 22.37053 22.44173 22.46554 22.47453 22.48369 22.51864 22.53290 22.53485 22.54568 22.55706 22.56559 22.57088 22.57955 22.59863 22.62110 22.64035 22.65000 22.66153 22.67852 22.68221 22.68830 22.72253 22.73984 22.74942 22.79028 22.79360 22.80507 22.81869 41.47353 41.48222 41.51065 41.51827 41.52802 41.53832 41.55731 41.56856</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="430">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430</array>
                     <array dataType="xsd:string"
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                                 z3="-0.164415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.625136"
                                 y3="0.809079"
                                 z3="0.432597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.750952"
                                 y3="1.648786"
                                 z3="0.281527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.780512"
                                 y3="0.03081"
                                 z3="-0.080521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.576371"
                                 y3="3.042713"
                                 z3="0.101856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.496403"
                                 y3="2.055667"
                                 z3="0.065734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.505966"
                                 y3="0.662715"
                                 z3="-0.067788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.33374"
                                 y3="1.407996"
                                 z3="0.405501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.681951"
                                 y3="2.817308"
                                 z3="0.172869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.983545"
                                 y3="0.7865"
                                 z3="0.022207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.312398"
                                 y3="3.647336"
                                 z3="0.063339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.944053"
                                 y3="2.189197"
                                 z3="0.147523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="6.200124"
                                 y3="1.334378"
                                 z3="0.268552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="2.184231"
                                 y3="2.801296"
                                 z3="0.22135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="5.919021"
                                 y3="3.676061"
                                 z3="-0.033358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-2.32692"
                                 y3="2.979062"
                                 z3="0.131511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-4.326859"
                                 y3="4.246279"
                                 z3="0.299388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.701518"
                                 y3="-6.193083"
                                 z3="-1.582099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.155067"
                                 y3="-4.781914"
                                 z3="-2.279784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.05232"
                                 y3="-5.978092"
                                 z3="-1.317385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.04909"
                                 y3="-6.415928"
                                 z3="0.889693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.714483"
                                 y3="-6.27024"
                                 z3="1.131907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.411598"
                                 y3="-5.23265"
                                 z3="2.057716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.44482"
                                 y3="-2.556722"
                                 z3="-1.735601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.741004"
                                 y3="-4.367227"
                                 z3="1.999473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.262252"
                                 y3="-3.133044"
                                 z3="1.918215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.11559"
                                 y3="-4.407613"
                                 z3="-2.149075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.146952"
                                 y3="-0.767326"
                                 z3="-1.464048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.416937"
                                 y3="-2.52873"
                                 z3="2.289493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.304353"
                                 y3="-1.699847"
                                 z3="1.89819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.127357"
                                 y3="-2.914497"
                                 z3="-2.183127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.575673"
                                 y3="0.09727"
                                 z3="-0.158756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.440558"
                                 y3="0.791814"
                                 z3="0.539167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.93302"
                                 y3="0.244309"
                                 z3="0.001063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.208533"
                                 y3="4.726339"
                                 z3="-0.079351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.865044"
                                 y3="2.77382"
                                 z3="0.227447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="1.171194"
                                 y3="3.214556"
                                 z3="0.204723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a37" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a13 a45" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a47" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a48" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a49" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a50" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a51" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a53" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a27 a33" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a36" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a39" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                           <bond atomRefs2="a36 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 31 H 20 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">500.32689999999957</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C31H20O8/c1-31(2,17-6-10-19(11-7-17)36-21-14-15-22-24(16-21)29(34)38-27(22)32)18-8-12-20(13-9-18)37-25-5-3-4-23-26(25)30(35)39-28(23)33/h3-16H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,36,33,30,16,17,14,15,20,21,18,19,32,34,29,11,10,23,22,26,31,27,28,24,25,39,37,38,35,9,8,6,7,5,2,1,4,3/E:(1,2)(6,7)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,32.1,33.1,34.1,35.1/rA:59OOOOO1O1O1O1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s1s18s19;s2s20s21;s1;s24;s2;s25;;s26s28;s24;s28;s26;s27;s31s32;s3s5s25;s30s33;s3s6s27;s4s7s28;s4s8s31;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s29;s30;s32;s33;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0973962 0.0596256 0.0382181</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= 380 381 383 385 386 MxSgAt= 59 MxSgA2= 59.</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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= 37675 NPrTT= 197130 LenC2= 27523 LenP2D= 80868.</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= 430 RedAO= T EigKep= 4.26D-04 NBF= 430</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430</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= 405 405 405 405 405 MxSgAt= 59 MxSgA2= 59.</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">-1792.04511248601</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.24576704307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.200654557058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.46628048976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.220513446697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1791.33911750067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.127162989091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.68792181912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.348804318443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76598007622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078058257105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.77293634151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006956265286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.77314156828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000205226776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.77319615081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054582527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.77290713217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000289018644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.77293136025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024228083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.77291166523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019695015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.77293718728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025522049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.77293813567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000948385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.77293814523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.77293814620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.77293814629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.77293814634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-1792.77293815</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.787861863215e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.212703711764e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.574569878563e+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=      578528 IEndB=      578528 NGot=   939524096 MDV=   939147539</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939147539 LenY=   938962198</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">-2.59475457e+00 -2.49093957e+00 1.27127322e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">8 8 8 8 8 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 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038391785 0.009329332 0.015516073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031876130 -0.014264592 -0.012543643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.066994395 0.000661331 -0.054430141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039323460 0.079076085 0.004531368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025789694 -0.031647818 -0.012380352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016916469 0.032394982 -0.022949207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039741382 0.013248809 -0.014846358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016285133 0.037154270 0.018999368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035388252 -0.034025137 0.005124179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.074919158 -0.055152793 -0.009080310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012314746 -0.006887245 -0.009889883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008413685 0.005169908 0.000647032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004968731 0.002872526 -0.002208567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021098285 0.031051821 -0.015051301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032208906 0.010772331 0.029424086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005361040 0.006069127 0.007125202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008667928 0.000709960 -0.007550775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002489706 0.007644036 -0.018621336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012777589 -0.000351503 0.016013865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009737443 -0.000372267 0.021855914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003935902 -0.005769158 -0.014871186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023287889 -0.015451974 -0.003719839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003613777 0.000005048 -0.004051637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007047020 -0.023591497 0.008465939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002226554 -0.009813262 0.004380779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002531401 0.012825550 0.006948403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017713047 0.020407648 0.011019367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003930449 -0.027774763 -0.010512078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013133576 0.003358260 -0.007521995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020449933 0.019381257 0.011212549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021146333 -0.003242684 0.010243303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011827671 -0.007071279 0.001015561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005625111 0.015644542 -0.000386335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011881900 -0.005926935 0.001953689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023795936 -0.014701380 0.023562717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007949508 -0.002838536 0.008075914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024483643 0.010721015 0.016929965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006159807 -0.030996712 -0.007657586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024372693 -0.030029228 0.003390496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004891724 -0.004167696 -0.001274656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001018959 0.004183764 -0.004407826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003129423 0.000439588 0.004310530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004003127 -0.001236541 -0.003755287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005367531 -0.000778191 -0.000002148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000805830 0.003459336 0.004988752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005053769 -0.001278821 -0.004268639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006011215 -0.005991684 0.000044902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004534459 -0.000661522 0.004013614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005485463 -0.004206012 -0.001253072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004556632 0.005880279 -0.001273337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005126186 0.002312902 0.004172697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004783834 0.004785759 0.001892231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004860393 0.001892461 -0.004140621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004945943 -0.004103998 -0.002453448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001992636 -0.005315792 0.002141811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001699291 -0.005656177 -0.000601093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000444572 0.006490833 -0.002568561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004858526 0.003177154 0.003525072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004046277 0.002185281 0.002745836</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.079076085</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017652259</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">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">-1792.85642944466</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.85648552466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056080008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.85648380868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001715980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.85682498641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000341177731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.85685230454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027318124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.85683127997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021024565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.85685554516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024265191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.85685670218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001157013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.85685670319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.85685670413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.85685670436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.85685670420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000156</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">-1792.85685670</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.784453173314e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.204987333626e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.538119210509e+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=      578528 IEndB=      578528 NGot=   939524096 MDV=   939147539</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939147539 LenY=   938962198</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">
                  <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="430">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430</array>
                     <array dataType="xsd:string" dictRef="x:label" size="430">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 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 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>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-28T18:38:05.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O O O O 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 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</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                     </module>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="430">1.13226 0.85939 0.94150 0.90674 1.18376 0.98238 1.28456 0.35333 0.17626 0.44651 1.13229 0.85938 0.94183 0.91340 1.15469 0.99022 1.29879 0.33726 0.19854 0.45896 1.13254 0.85908 0.96652 0.89889 1.17182 0.98724 1.21849 0.37077 0.16234 0.46903 1.13254 0.85908 0.96698 0.89903 1.04016 1.11545 1.22113 0.23120 0.29751 0.47024 1.13257 0.85906 0.98603 0.85127 1.25404 1.11814 0.98967 0.35638 0.25517 0.34298 1.13257 0.85908 0.98432 0.85075 1.30260 1.07081 0.98981 0.41630 0.21666 0.34552 1.13252 0.85911 0.97750 0.86140 1.07416 1.29784 1.00326 0.18981 0.43767 0.35955 1.13258 0.85906 0.98630 0.84952 1.22250 1.14888 0.99033 0.35864 0.25610 0.34266 1.17436 0.81382 0.72155 0.56863 0.84310 0.85819 0.87597 0.05012 0.03760 0.05661 1.17442 0.81388 0.75088 0.43962 0.83749 0.85600 0.87909 -0.00385 -0.04452 -0.19530 1.17444 0.81386 0.75301 0.44500 0.85928 0.81247 0.89507 -0.06017 0.07398 -0.25942 1.17425 0.81423 0.72324 0.71775 0.92721 0.90482 0.87522 0.24672 0.20561 0.16161 1.17425 0.81423 0.72323 0.71814 0.92850 0.89152 0.88733 0.24101 0.19893 0.17617 1.17437 0.81396 0.75019 0.56041 0.85522 0.86537 0.89656 0.18207 0.08625 0.19216 1.17437 0.81401 0.74897 0.57949 0.84440 0.88365 0.88983 0.11856 0.17386 0.17939 1.17437 0.81397 0.75120 0.56051 0.87732 0.81928 0.91951 0.14304 0.13983 0.16842 1.17437 0.81400 0.74889 0.58529 0.86634 0.83345 0.91752 0.08621 0.20003 0.18131 1.17433 0.81403 0.74782 0.55181 0.85466 0.89705 0.88230 0.14534 0.18259 0.13787 1.17435 0.81404 0.74882 0.57324 0.86476 0.86832 0.89292 0.18730 0.10667 0.17958 1.17434 0.81402 0.74783 0.55686 0.87629 0.84903 0.90609 0.13468 0.18952 0.14144 1.17436 0.81404 0.74966 0.56491 0.88257 0.83321 0.90813 0.16606 0.15587 0.14591 1.17444 0.81400 0.77232 0.33945 0.78783 0.81909 0.92844 0.06182 0.00497 -0.05600 1.17443 0.81397 0.76940 0.35709 0.76297 0.82462 0.94910 0.03397 0.11311 -0.11230 1.17445 0.81380 0.77602 0.32469 0.96267 0.76716 0.80158 -0.02072 -0.02200 0.16637 1.17422 0.81380 0.74344 0.51431 0.89246 0.92363 0.83453 0.02322 -0.13956 0.24131 1.17451 0.81399 0.78145 0.30638 0.96219 0.76303 0.79084 -0.10579 -0.02050 0.19246 1.17432 0.81381 0.75422 0.47574 0.91900 0.90980 0.79349 -0.04943 -0.21153 0.22694 1.17431 0.81379 0.75167 0.49515 0.90029 0.93126 0.79367 -0.15061 -0.11747 0.23472 1.17430 0.81396 0.74920 0.56365 0.93850 0.92335 0.77645 0.19339 0.10198 0.22238 1.17435 0.81406 0.75350 0.53285 0.92117 0.92822 0.77450 0.12892 0.09604 0.25257 1.17426 0.81387 0.74877 0.48064 0.93434 0.88603 0.82213 -0.17877 -0.06415 0.23383 1.17436 0.81409 0.75295 0.56073 0.93152 0.92062 0.76691 0.15000 0.05957 0.22965 1.17437 0.81402 0.75226 0.58197 0.90560 0.95848 0.75132 0.06849 0.18314 0.21198 1.17440 0.81402 0.75647 0.56470 0.94669 0.92494 0.73310 0.11269 0.09052 0.20749 1.17463 0.81380 0.80106 0.25932 0.89183 0.80978 0.74008 0.14368 0.06911 0.15656 1.17444 0.81404 0.76123 0.55618 0.96699 0.90656 0.71955 0.09435 -0.02292 0.21683 1.17461 0.81385 0.80290 0.24775 0.86906 0.84342 0.73643 0.16431 0.05971 0.15977 1.17460 0.81383 0.80360 0.24659 0.90282 0.81813 0.72894 0.06024 0.14989 0.15755 1.17464 0.81382 0.80324 0.26005 0.77845 0.92337 0.73674 0.12197 0.09988 0.15957 0.51089 0.27188 0.51334 0.26293 0.51016 0.24811 0.51046 0.25176 0.51070 0.26686 0.51352 0.26391 0.51636 0.24439 0.51739 0.22771 0.51541 0.23944 0.51682 0.22423 0.51268 0.21658 0.51043 0.22435 0.51208 0.22056 0.51090 0.22905 0.50593 0.18752 0.51008 0.20650 0.50855 0.21738 0.50950 0.21289 0.50963 0.21305 0.50777 0.19539</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="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O O O O 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 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">-0.266694 -0.285353 -0.236721 -0.233330 -0.145299 -0.168398 -0.192832 -0.146565 0.000055 0.492290 0.492489 -0.750660 -0.753312 -0.376564 -0.406531 -0.367437 -0.407425 -0.387800 -0.410015 -0.390109 -0.394713 0.353620 0.313633 0.255988 -0.021371 0.341445 0.193640 0.173217 -0.457160 -0.376172 0.149067 -0.360415 -0.401632 -0.325029 0.140154 -0.187247 0.128203 0.143809 0.128277 0.217229 0.223734 0.241732 0.237783 0.222436 0.222567 0.239252 0.254905 0.245147 0.258946 0.270742 0.265214 0.267355 0.260053 0.306552 0.283417 0.274070 0.277609 0.277320 0.296832</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">-4.41803628e+00 -3.67353105e+00 -1.40705705e-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">-11.2295 -9.3372 -0.3576</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">14.6087</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-286.3751 -247.3556 -212.0857</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.2537 3.6572 -0.6901</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-37.7696 1.2499 36.5198 -11.2537 3.6572 -0.6901</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-785.8539 -344.2243 -69.5053 -16.5494 -190.5018 -31.8280 -7.8125 -20.8899 -33.7269 -2.5604</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-23851.8397 -14304.1521 -840.9390 -2165.0176 -236.5820 -729.7586 -178.5316 -208.0026 -140.4202 -7133.7969 -3416.4607 -2249.6793 -3.9384 131.3100 -224.0155</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">-1792.8568567</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.119E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.079E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-28.0808023,0.9292506,27.1515517,-8.366842,2.7190527,-0.5130826</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C31H20O8)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-4.4180363 -3.6735311 -0.1407057</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="3.86230154"
                        y3="-0.54744211"
                        z3="0.66661278">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000076916 -0.000002038 -0.000062147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000058960 0.000078711 0.000012802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000089859 -0.000336040 0.000074992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000189482 0.000155455 -0.000071217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000099315 -0.000135937 0.000024182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000052713 -0.000040203 0.000040569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000054835 0.000104653 -0.000032621</array>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,36,33,30,16,17,14,15,20,21,18,19,32,34,29,11,10,23,22,26,31,27,28,24,25,39,37,38,35,9,8,6,7,5,2,1,4,3/E:(1,2)(6,7)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,32.1,33.1,34.1,35.1/rA:59OOOOO1O1O1O1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s1s18s19;s2s20s21;s1;s24;s2;s25;;s26s28;s24;s28;s26;s27;s31s32;s3s5s25;s30s33;s3s6s27;s4s7s28;s4s8s31;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s29;s30;s32;s33;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000104429</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Jul-2017</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">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C31H20O8)]</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="3.8623"
                        y3="-0.54744"
                        z3="0.66661"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.95497"
                        y3="-1.35065"
                        z3="-0.22034"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.89828"
                        y3="2.61829"
                        z3="0.06994"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.84354"
                        y3="4.31177"
                        z3="0.26975"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.83663"
                        y3="0.28445"
                        z3="0.38174"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.24026"
                        y3="4.85857"
                        z3="-0.20529"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.11026"
                        y3="2.74074"
                        z3="0.09549"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.00257"
                        y3="5.27068"
                        z3="0.41211"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.17776"
                        y3="-4.66023"
                        z3="-0.08228"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.94212"
                        y3="-3.60183"
                        z3="0.11644"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.51471"
                        y3="-3.87243"
                        z3="-0.12002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.09003"
                        y3="-5.44328"
                        z3="-1.39833"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.22981"
                        y3="-5.69901"
                        z3="1.0738"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.09173"
                        y3="-2.57012"
                        z3="-0.85109"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.80437"
                        y3="-3.58207"
                        z3="1.24028"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.88946"
                        y3="-3.10874"
                        z3="1.02055"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.35352"
                        y3="-3.81692"
                        z3="-1.25987"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.03927"
                        y3="-1.54194"
                        z3="-0.69839"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.75378"
                        y3="-2.54984"
                        z3="1.41989"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.02836"
                        y3="-2.28429"
                        z3="1.01439"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.49423"
                        y3="-2.97876"
                        z3="-1.2932"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.84738"
                        y3="-1.52573"
                        z3="0.4606"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.80022"
                        y3="-2.2022"
                        z3="-0.16442"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.62514"
                        y3="0.80908"
                        z3="0.4326"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.75095"
                        y3="1.64879"
                        z3="0.28153"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.78051"
                        y3="0.03081"
                        z3="-0.08052"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.57637"
                        y3="3.04271"
                        z3="0.10186"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.4964"
                        y3="2.05567"
                        z3="0.06573"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.50597"
                        y3="0.66272"
                        z3="-0.06779"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.33374"
                        y3="1.4080"
                        z3="0.4055"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.68195"
                        y3="2.81731"
                        z3="0.17287"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.98355"
                        y3="0.7865"
                        z3="0.02221"/>
                  <atom elementType="C"
                        id="a33"
                        x3="3.3124"
                        y3="3.64734"
                        z3="0.06334"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-5.94405"
                        y3="2.1892"
                        z3="0.14752"/>
                  <atom elementType="C"
                        id="a35"
                        x3="6.20012"
                        y3="1.33438"
                        z3="0.26855"/>
                  <atom elementType="C"
                        id="a36"
                        x3="2.18423"
                        y3="2.8013"
                        z3="0.22135"/>
                  <atom elementType="C"
                        id="a37"
                        x3="5.91902"
                        y3="3.67606"
                        z3="-0.03336"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-2.32692"
                        y3="2.97906"
                        z3="0.13151"/>
                  <atom elementType="C"
                        id="a39"
                        x3="-4.32686"
                        y3="4.24628"
                        z3="0.29939"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.70152"
                        y3="-6.19308"
                        z3="-1.5821"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.15507"
                        y3="-4.78191"
                        z3="-2.27978"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.05232"
                        y3="-5.97809"
                        z3="-1.31739"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.04909"
                        y3="-6.41593"
                        z3="0.88969"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.71448"
                        y3="-6.27024"
                        z3="1.13191"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.4116"
                        y3="-5.23265"
                        z3="2.05772"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.44482"
                        y3="-2.55672"
                        z3="-1.7356"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.7410"
                        y3="-4.36723"
                        z3="1.99947"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.26225"
                        y3="-3.13304"
                        z3="1.91822"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.11559"
                        y3="-4.40761"
                        z3="-2.14907"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.14695"
                        y3="-0.76733"
                        z3="-1.46405"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.41694"
                        y3="-2.52873"
                        z3="2.28949"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.30435"
                        y3="-1.69985"
                        z3="1.89819"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.12736"
                        y3="-2.9145"
                        z3="-2.18313"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.57567"
                        y3="0.09727"
                        z3="-0.15876"/>
                  <atom elementType="H"
                        id="a55"
                        x3="1.44056"
                        y3="0.79181"
                        z3="0.53917"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.93302"
                        y3="0.24431"
                        z3="0.00106"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.20853"
                        y3="4.72634"
                        z3="-0.07935"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-6.86504"
                        y3="2.77382"
                        z3="0.22745"/>
                  <atom elementType="H"
                        id="a59"
                        x3="1.17119"
                        y3="3.21456"
                        z3="0.20472"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a39" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a37" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a39" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
               </bondArray>
               <formula concise="C 31 H 20 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">500.32689999999957</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/C31H20O8/c1-31(2,17-6-10-19(11-7-17)36-21-14-15-22-24(16-21)29(34)38-27(22)32)18-8-12-20(13-9-18)37-25-5-3-4-23-26(25)30(35)39-28(23)33/h3-16H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,36,33,30,16,17,14,15,20,21,18,19,32,34,29,11,10,23,22,26,31,27,28,24,25,39,37,38,35,9,8,6,7,5,2,1,4,3/E:(1,2)(6,7)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,32.1,33.1,34.1,35.1/rA:59OOOOO1O1O1O1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s1s18s19;s2s20s21;s1;s24;s2;s25;;s26s28;s24;s28;s26;s27;s31s32;s3s5s25;s30s33;s3s6s27;s4s7s28;s4s8s31;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s29;s30;s32;s33;s34;s36;/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-27648.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=000104429-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=7GB</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">000104429</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 16 16 16 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 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="59">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">0.000527 0.000113 0.076473 0.022521</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">-3.637138e-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">3934.4440871125</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">430</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">1016</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">430</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">135</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">135</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">C31H20O8</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="3.601004"
                                 y3="1.306367"
                                 z3="-0.482761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.221237"
                                 y3="0.360205"
                                 z3="0.187234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.186089"
                                 y3="-1.186102"
                                 z3="0.245097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.020184"
                                 y3="-4.778424"
                                 z3="-0.143066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.672573"
                                 y3="1.084408"
                                 z3="-0.113917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.976863"
                                 y3="-3.508013"
                                 z3="0.549337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.636786"
                                 y3="-2.892794"
                                 z3="0.039649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.942601"
                                 y3="-6.147988"
                                 z3="-0.315624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.190461"
                                 y3="4.548047"
                                 z3="0.092824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.121336"
                                 y3="3.729614"
                                 z3="-0.059467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.345852"
                                 y3="3.511687"
                                 z3="0.115623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.117318"
                                 y3="5.388012"
                                 z3="1.398962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.416476"
                                 y3="5.538716"
                                 z3="-1.084364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.446493"
                                 y3="2.762418"
                                 z3="0.931351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.999637"
                                 y3="3.864414"
                                 z3="-1.162772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.532234"
                                 y3="2.672106"
                                 z3="-1.017919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.186733"
                                 y3="3.307999"
                                 z3="1.23696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.58223"
                                 y3="1.940145"
                                 z3="0.820538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.138714"
                                 y3="3.038145"
                                 z3="-1.300364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.485481"
                                 y3="1.638584"
                                 z3="-1.021452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.139744"
                                 y3="2.261081"
                                 z3="1.260804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.407699"
                                 y3="2.067176"
                                 z3="-0.319207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.256516"
                                 y3="1.422685"
                                 z3="0.140858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.630581"
                                 y3="-0.06664"
                                 z3="-0.227539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.895801"
                                 y3="-0.664383"
                                 z3="-0.034371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.773575"
                                 y3="-0.961246"
                                 z3="0.078655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.995525"
                                 y3="-2.062458"
                                 z3="0.168692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.111201"
                                 y3="-2.69357"
                                 z3="0.001573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.399389"
                                 y3="-1.328291"
                                 z3="0.107388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.482779"
                                 y3="-0.909017"
                                 z3="-0.218062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.1196"
                                 y3="-3.67645"
                                 z3="-0.117507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.800398"
                                 y3="-1.941691"
                                 z3="-0.036535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.875424"
                                 y3="-2.904827"
                                 z3="0.190321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.481172"
                                 y3="-3.310471"
                                 z3="-0.133274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="6.253394"
                                 y3="-0.069001"
                                 z3="0.005399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="2.60683"
                                 y3="-2.301445"
                                 z3="-0.009962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="6.432854"
                                 y3="-2.415238"
                                 z3="0.346883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-1.780966"
                                 y3="-3.367893"
                                 z3="-0.019366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-3.485885"
                                 y3="-5.008485"
                                 z3="-0.207746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.04599"
                                 y3="5.968805"
                                 z3="1.549861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.945975"
                                 y3="4.765746"
                                 z3="2.294518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.277934"
                                 y3="6.101575"
                                 z3="1.329429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.365835"
                                 y3="6.081791"
                                 z3="-0.933112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.602527"
                                 y3="6.284744"
                                 z3="-1.132198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.476651"
                                 y3="5.03108"
                                 z3="-2.062793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.207966"
                                 y3="2.634233"
                                 z3="1.800996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.802256"
                                 y3="4.610142"
                                 z3="-1.938528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.898895"
                                 y3="2.806878"
                                 z3="-1.901377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.093635"
                                 y3="3.947205"
                                 z3="2.119544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.820783"
                                 y3="1.213625"
                                 z3="1.603552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.81552"
                                 y3="3.135949"
                                 z3="-2.154059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.617249"
                                 y3="0.998042"
                                 z3="-1.899631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.770789"
                                 y3="2.08586"
                                 z3="2.137182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.601919"
                                 y3="-0.588498"
                                 z3="0.20836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.489246"
                                 y3="-0.484009"
                                 z3="-0.384135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.838528"
                                 y3="-1.598059"
                                 z3="-0.047693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.983169"
                                 y3="-3.980792"
                                 z3="0.351829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.266025"
                                 y3="-4.067055"
                                 z3="-0.222617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="1.695378"
                                 y3="-2.906884"
                                 z3="-0.008269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a37" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a13 a45" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a47" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a48" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a49" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a50" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a51" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a53" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a27 a33" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a36" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a39" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                           <bond atomRefs2="a36 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 31 H 20 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">500.32689999999957</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C31H20O8/c1-31(2,17-6-10-19(11-7-17)36-21-14-15-22-24(16-21)29(34)38-27(22)32)18-8-12-20(13-9-18)37-25-5-3-4-23-26(25)30(35)39-28(23)33/h3-16H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,36,33,30,16,17,14,15,20,21,18,19,32,34,29,11,10,23,22,26,31,27,28,24,25,39,37,38,35,9,8,6,7,5,2,1,4,3/E:(1,2)(6,7)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,32.1,33.1,34.1,35.1/rA:59OOOOO1O1O1O1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s1s18s19;s2s20s21;s1;s24;s2;s25;;s26s28;s24;s28;s26;s27;s31s32;s3s5s25;s30s33;s3s6s27;s4s7s28;s4s8s31;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s29;s30;s32;s33;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0973962 0.0596256 0.0382181</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= 37675 NPrTT= 197130 LenC2= 27523 LenP2D= 80868.</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= 430 RedAO= T EigKep= 4.26D-04 NBF= 430</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430</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= 405 405 405 405 405 MxSgAt= 59 MxSgA2= 59.</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">-1792.14777571815</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.31461668070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.166840962554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.49786384825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183247167546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1791.21059641632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.287267431925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76964474480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.559048328476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.84436436179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074719616991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.85607847373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011714111944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.85668909261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000610618881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.85679087222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101779610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.85681502057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024148344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.85676009050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000054930069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.85679575548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035664983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.85677681899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018936496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.85679718216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020363180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.85679821678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001034619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.85679822336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.85679822416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.85679822440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.85679822439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-1792.85679822</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">1.784453326029e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.204987321181e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.538119000444e+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=      579232 IEndB=      579232 NGot=   939524096 MDV=   939146835</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939146835 LenY=   938961494</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=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 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=111111111</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= 939523072 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= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 580000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 3.98D-14 1.00D-09 XBig12= 1.30D+03 1.27D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 3.98D-14 1.00D-09 XBig12= 7.21D+02 5.94D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 3.98D-14 1.00D-09 XBig12= 3.08D+00 1.14D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 3.98D-14 1.00D-09 XBig12= 2.24D-03 2.75D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">145 vectors produced by pass 4 Test12= 3.98D-14 1.00D-09 XBig12= 8.75D-07 5.69D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">35 vectors produced by pass 5 Test12= 3.98D-14 1.00D-09 XBig12= 1.34D-10 1.32D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.98D-14 1.00D-09 XBig12= 3.85D-14 2.59D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.54D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 891 with 180 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 381.01 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">451.713 -14.202 484.823 -8.457 -5.520 206.501</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">844.334 5.509 991.094 -33.696 -22.644 416.103</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">PT19113.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-28T19:58:13.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="135">-18.84762 -18.84162 -18.83218 -18.81728 -18.81028 -18.80928 -18.78487 -18.78371 -10.07345 -10.06914 -10.04835 -10.04627 -10.02786 -10.01197 -9.99928 -9.99028 -9.97791 -9.97070 -9.96937 -9.96670 -9.96192 -9.95423 -9.95400 -9.95373 -9.94631 -9.94374 -9.94248 -9.94172 -9.93972 -9.93940 -9.93865 -9.93832 -9.93824 -9.93328 -9.93047 -9.93010 -9.92977 -9.90930 -9.90874 -1.05384 -1.02963 -1.02942 -1.01601 -1.01436 -0.98920 -0.97248 -0.94746 -0.84457 -0.82448 -0.82060 -0.80475 -0.77081 -0.75435 -0.74320 -0.73543 -0.72539 -0.71451 -0.70533 -0.69952 -0.68270 -0.65021 -0.64456 -0.64044 -0.62856 -0.61992 -0.59958 -0.58704 -0.58493 -0.57797 -0.57252 -0.56626 -0.55691 -0.54130 -0.53002 -0.52599 -0.50151 -0.49891 -0.47901 -0.47308 -0.46551 -0.46280 -0.46123 -0.45730 -0.45288 -0.44657 -0.44309 -0.43788 -0.43475 -0.43120 -0.43063 -0.42419 -0.42034 -0.41240 -0.40915 -0.40379 -0.40231 -0.40035 -0.39420 -0.39319 -0.38987 -0.38762 -0.38566 -0.38202 -0.37147 -0.37065 -0.36927 -0.36642 -0.36268 -0.36078 -0.35816 -0.35536 -0.35320 -0.34641 -0.34115 -0.33715 -0.33414 -0.32456 -0.32113 -0.31859 -0.31068 -0.30494 -0.30342 -0.28841 -0.28354 -0.27845 -0.26563 -0.26509 -0.26348 -0.26139 -0.25862 -0.25429 -0.25024 -0.23945 -0.23593 -0.21878</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="295">-0.15118 -0.12926 -0.11127 -0.08682 -0.07429 -0.07264 -0.06336 -0.05255 -0.04173 -0.02568 -0.02410 -0.00009 0.02230 0.03598 0.03754 0.05255 0.05668 0.06288 0.06605 0.07020 0.07229 0.07644 0.07933 0.08358 0.08485 0.09230 0.09542 0.09936 0.10321 0.10705 0.11092 0.11384 0.11687 0.11778 0.12017 0.12449 0.12756 0.13439 0.13804 0.14083 0.14293 0.14466 0.15400 0.15691 0.16088 0.16506 0.16689 0.17163 0.17556 0.17798 0.18242 0.18501 0.19079 0.19559 0.19797 0.20317 0.20880 0.21000 0.21094 0.21844 0.22257 0.22757 0.23459 0.23528 0.23970 0.24145 0.24408 0.25076 0.25482 0.25864 0.25936 0.26049 0.26381 0.26831 0.26876 0.27512 0.27653 0.28003 0.28096 0.28263 0.28802 0.28934 0.29555 0.29949 0.30166 0.30331 0.30765 0.31304 0.31509 0.32136 0.32548 0.32685 0.32798 0.33026 0.33238 0.33693 0.34159 0.34371 0.34673 0.34946 0.35085 0.35636 0.35792 0.36121 0.36365 0.36738 0.36949 0.37071 0.37389 0.37864 0.38068 0.38229 0.38694 0.39319 0.39811 0.40268 0.40511 0.40752 0.40934 0.41263 0.41804 0.42292 0.42723 0.42787 0.42898 0.43297 0.43729 0.43926 0.44696 0.44822 0.45080 0.45633 0.46193 0.46723 0.46920 0.47454 0.47959 0.48804 0.49935 0.50231 0.50780 0.51337 0.51828 0.52992 0.53397 0.54614 0.55391 0.55789 0.56711 0.58012 0.58691 0.59067 0.59328 0.59895 0.60170 0.60937 0.61334 0.61806 0.62380 0.63063 0.63341 0.63919 0.64594 0.65094 0.65842 0.66486 0.66680 0.67827 0.68893 0.70115 0.70541 0.72024 0.72746 0.73540 0.73923 0.74542 0.75417 0.76976 0.77416 0.77839 0.78277 0.78440 0.78891 0.79097 0.81004 0.82031 0.83375 0.83614 0.84170 0.84889 0.85398 0.85961 0.87014 0.87521 0.88031 0.88679 0.89143 0.89691 0.90491 0.91068 0.91960 0.92861 0.95110 0.95551 0.95851 0.96074 0.96323 0.97120 0.98129 0.99072 0.99362 1.00402 1.01270 1.01578 1.03380 1.04024 1.04836 1.05673 1.06282 1.06599 1.08239 1.09267 1.10081 1.11417 1.12248 1.12342 1.13408 1.14056 1.15446 1.16303 1.16865 1.17095 1.17980 1.20918 1.23310 1.26045 1.27191 1.28234 1.31029 1.33865 1.34191 1.35106 1.40748 1.44154 1.45563 1.48448 1.48829 1.50477 1.60015 1.61660 1.68242 1.70383 1.72660 1.73882 1.77338 1.79722 22.19929 22.22563 22.28704 22.34907 22.42844 22.46240 22.47251 22.48842 22.50065 22.51208 22.52407 22.54125 22.54600 22.55125 22.55962 22.57721 22.58730 22.60613 22.61869 22.63575 22.64557 22.65877 22.66553 22.67716 22.68902 22.70985 22.71477 22.74530 22.75467 22.76834 22.77400 41.46229 41.48554 41.50199 41.52462 41.52685 41.53450 41.53916 41.55134</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="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O O O O 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 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.266758 -0.285384 -0.236718 -0.233321 -0.145319 -0.168384 -0.192859 -0.146569 0.000012 0.492280 0.491921 -0.750620 -0.753183 -0.376517 -0.406609 -0.366955 -0.407235 -0.387876 -0.410146 -0.390193 -0.394772 0.354059 0.313734 0.255999 -0.021314 0.341567 0.193677 0.173056 -0.457145 -0.376355 0.149141 -0.360424 -0.401642 -0.325157 0.140193 -0.187173 0.128193 0.143907 0.128253 0.217206 0.223737 0.241704 0.237753 0.222383 0.222547 0.239337 0.254879 0.245033 0.258938 0.270665 0.265235 0.267328 0.260086 0.306555 0.283411 0.274074 0.277591 0.277370 0.296804</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O O 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 C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.266758 -0.285384 -0.236718 -0.233321 -0.145319 -0.168384 -0.192859 -0.146569 0.000012 0.492280 0.491921 -0.067973 -0.070500 -0.137180 -0.151730 -0.121922 -0.148297 -0.117211 -0.144911 -0.122865 -0.134686 0.354059 0.313734 0.255999 -0.021314 0.341567 0.193677 0.173056 -0.150590 -0.092944 0.149141 -0.086349 -0.124051 -0.047787 0.140193 0.109631 0.128193 0.143907 0.128253</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">-5.05870229e+00 2.72748856e+00 -3.25852508e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.51712995e+02 -1.42022121e+01 4.84823377e+02 -8.45727945e+00 -5.51999240e+00 2.06501371e+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">-4.3628 -2.5930 -0.0004 -0.0003 0.0008 4.7223 16.9811 18.4033 22.6562</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="171">16.9542 18.3500 22.5875 27.2433 39.2526 42.4948 53.1055 60.1920 64.9522 90.8380 96.7882 103.7735 146.5476 154.5628 159.1845 161.8025 168.4401 170.9051 185.8962 198.8542 201.0604 235.8116 255.9203 264.9822 271.1002 276.7026 280.7228 309.6458 318.4934 327.0154 330.2802 351.0022 359.3386 366.7042 389.6681 403.4238 411.3897 413.0605 425.8207 445.2281 459.0286 471.3041 493.4781 501.2858 509.1588 514.3799 525.6734 530.3578 547.5127 576.2454 581.0516 593.1535 595.7368 623.0717 628.1313 638.4742 643.1391 649.9926 656.4089 661.2322 672.5888 700.2822 704.9553 707.6926 729.3067 733.7678 745.4739 751.9610 753.6706 754.5860 767.4783 768.7157 792.3228 807.8495 823.1026 828.1133 835.8700 838.0266 846.2653 848.9035 855.2530 905.3085 912.7211 922.3991 928.1413 936.8696 939.6060 959.5304 961.9318 972.7486 974.7035 982.8587 1002.9838 1004.5972 1008.4757 1021.7646 1033.6105 1038.1709 1069.6780 1078.4640 1083.9239 1104.4510 1108.7392 1118.3352 1139.4962 1159.5553 1163.1628 1168.7522 1172.4129 1188.4966 1196.1472 1200.4395 1204.9784 1229.6721 1237.2696 1241.7787 1247.8706 1252.9297 1269.1328 1301.5949 1303.3038 1362.9345 1365.8120 1383.4203 1393.8234 1404.1474 1406.1446 1409.9931 1419.7308 1434.5894 1456.4943 1461.4311 1467.3338 1470.3814 1471.7630 1485.9707 1488.5629 1492.8992 1494.6911 1584.8019 1589.6043 1595.9855 1600.6704 1607.1925 1609.3505 1621.0099 1626.4496 1684.8638 1692.9013 1746.8146 1750.9945 2982.8937 2986.3365 3077.8244 3080.8451 3086.9278 3088.9915 3131.6949 3136.1852 3153.9882 3154.7845 3158.2819 3159.3658 3162.2820 3164.2511 3173.5155 3174.4085 3175.2053 3180.0917 3182.9730 3184.8556</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="171">8.9429 7.9046 7.3168 7.4111 9.5217 8.4054 6.6035 5.1855 3.9168 7.0660 7.3093 6.1892 5.5329 7.3317 9.7534 7.1082 7.0122 9.9333 4.5944 5.6902 4.8802 5.2309 1.9675 3.1303 3.7331 2.5341 2.7175 6.0839 2.2572 6.0361 2.1502 5.0127 3.4427 5.5808 5.1866 4.9781 2.9363 2.9951 3.3232 5.2909 4.3088 4.0233 6.1141 7.4205 6.5643 6.8719 6.2953 4.9890 3.3664 3.8726 4.0467 13.1348 11.5146 6.3726 6.7848 7.4334 6.1044 5.0835 4.9072 5.3240 6.1459 6.8343 7.0026 7.3925 5.2104 5.3400 3.8966 4.6693 5.4478 4.5648 11.0811 11.8030 5.6542 5.9792 5.5125 1.4780 1.2879 1.2936 1.5987 1.7053 1.4626 1.5042 4.8042 2.2366 1.4215 7.3964 1.4795 1.3391 1.3778 1.3646 1.3656 1.3511 1.7542 3.0163 1.9481 1.3290 4.0545 3.3771 3.4641 2.4919 2.0275 1.7473 2.2556 1.3321 1.8001 2.4715 1.8811 2.4127 2.0383 1.9707 1.2978 1.5839 1.6520 3.3573 3.2380 2.9032 3.6124 4.0446 1.7121 1.2712 1.2812 6.0403 6.4095 1.2587 6.4970 1.7185 1.8494 3.3300 8.4476 3.0448 5.2757 2.6068 2.4895 1.1809 1.0909 1.2159 1.9787 1.4834 1.2659 7.4281 7.4160 7.9359 7.7470 6.6977 7.3292 7.1577 7.9893 13.0244 13.0882 12.9707 12.9489 1.0356 1.0361 1.0998 1.1000 1.0994 1.0991 1.0881 1.0877 1.0874 1.0878 1.0967 1.0953 1.0887 1.0895 1.0923 1.0964 1.0963 1.0930 1.0973 1.0990</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="171">0.0015 0.0016 0.0022 0.0032 0.0086 0.0089 0.0110 0.0111 0.0097 0.0344 0.0403 0.0393 0.0700 0.1032 0.1456 0.1096 0.1172 0.1709 0.0935 0.1326 0.1162 0.1714 0.0759 0.1295 0.1616 0.1143 0.1262 0.3437 0.1349 0.3803 0.1382 0.3639 0.2619 0.4422 0.4640 0.4773 0.2928 0.3011 0.3550 0.6179 0.5349 0.5265 0.8772 1.0986 1.0026 1.0713 1.0249 0.8268 0.5946 0.7576 0.8050 2.7227 2.4077 1.4576 1.5772 1.7853 1.4877 1.2654 1.2457 1.3715 1.6381 1.9747 2.0504 2.1814 1.6328 1.6940 1.2759 1.5556 1.8232 1.5314 3.8456 4.1094 2.0914 2.2991 2.2004 0.5972 0.5302 0.5353 0.6746 0.7240 0.6303 0.7264 2.3580 1.1212 0.7215 3.8250 0.7696 0.7264 0.7511 0.7608 0.7644 0.7690 1.0397 1.7935 1.1673 0.8175 2.5521 2.1445 2.3353 1.7076 1.4035 1.2558 1.6337 0.9816 1.3771 1.9579 1.4995 1.9418 1.6508 1.6401 1.0940 1.3448 1.4132 2.9910 2.9205 2.6376 3.3142 3.7409 1.6248 1.2689 1.2822 6.6109 7.0446 1.4193 7.4367 1.9963 2.1545 3.9006 10.0322 3.6920 6.5940 3.2803 3.1580 1.5043 1.3923 1.5818 2.5832 1.9479 1.6663 10.9920 11.0408 11.9098 11.6947 10.1933 11.1843 11.0815 12.4520 21.7839 22.1001 23.3189 23.3912 5.4290 5.4441 6.1386 6.1517 6.1722 6.1790 6.2875 6.3032 6.3733 6.3786 6.4452 6.4416 6.4147 6.4272 6.4812 6.5095 6.5124 6.5123 6.5502 6.5677</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="171">0.0760 1.3597 0.9026 0.7431 1.1401 2.2900 0.6513 0.1254 0.4060 2.4361 1.6619 1.4660 0.2065 1.9085 0.2907 1.5932 1.0046 0.8220 0.2949 0.1191 0.3513 1.7670 0.4936 2.5224 0.1113 0.1854 1.3555 2.8356 2.0127 3.9622 1.5836 0.9631 0.9990 7.5306 1.6758 3.6715 0.9958 0.0228 1.2379 0.8606 10.8824 2.3281 4.9703 6.8016 17.5733 28.3127 11.6650 7.6745 10.2501 47.1749 5.2939 11.9410 1.5912 1.3955 2.2216 1.7235 2.2808 9.8517 6.2698 7.7687 1.3355 14.3952 5.3899 44.8477 0.1984 3.2202 2.9107 10.1365 1.3136 13.3092 209.4168 162.7945 71.8900 2.3447 48.6412 47.4441 2.7490 12.3098 62.1224 46.6802 32.0347 10.8039 46.5246 3.7712 2.0131 80.0492 1.7115 0.3454 0.2347 0.3683 0.3460 0.0264 7.3348 33.9352 33.3278 0.2899 30.6272 79.0250 1.1625 46.8447 34.6702 13.5549 4.6940 0.0744 22.5196 85.9938 43.0467 2.1112 9.5210 41.1380 28.7948 61.6733 31.4193 9.1662 37.1476 153.5969 377.6451 491.7810 194.1191 0.5565 1.8128 2.7101 3.2480 19.4446 10.5832 12.2399 14.2248 8.7530 7.4538 8.4302 40.9841 206.5604 184.2773 9.3057 9.4835 2.9625 80.5209 80.4262 72.7163 14.2818 2.0059 51.4563 48.2035 19.8664 119.9976 2.7194 132.8016 611.7870 461.6019 261.4988 303.5207 22.6466 28.1521 11.9694 35.1196 41.8973 40.8167 13.3884 10.3230 9.4265 6.0746 5.3211 6.3716 14.9021 0.5910 0.9675 4.0758 2.8739 0.7483 2.2359 5.0104</array>
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               <property>
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                        z3="1.131907"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.411598"
                        y3="-5.23265"
                        z3="2.057716"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.44482"
                        y3="-2.556722"
                        z3="-1.735601"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.741004"
                        y3="-4.367227"
                        z3="1.999473"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.262252"
                        y3="-3.133044"
                        z3="1.918215"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.11559"
                        y3="-4.407613"
                        z3="-2.149075"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.146952"
                        y3="-0.767326"
                        z3="-1.464048"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.416937"
                        y3="-2.52873"
                        z3="2.289493"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.304353"
                        y3="-1.699847"
                        z3="1.89819"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.127357"
                        y3="-2.914497"
                        z3="-2.183127"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.575673"
                        y3="0.09727"
                        z3="-0.158756"/>
                  <atom elementType="H"
                        id="a55"
                        x3="1.440558"
                        y3="0.791814"
                        z3="0.539167"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.93302"
                        y3="0.244309"
                        z3="0.001063"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.208533"
                        y3="4.726339"
                        z3="-0.079351"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-6.865044"
                        y3="2.77382"
                        z3="0.227447"/>
                  <atom elementType="H"
                        id="a59"
                        x3="1.171194"
                        y3="3.214556"
                        z3="0.204723"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a39" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a37" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a39" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">500.32689999999957</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C31H20O8/c1-31(2,17-6-10-19(11-7-17)36-21-14-15-22-24(16-21)29(34)38-27(22)32)18-8-12-20(13-9-18)37-25-5-3-4-23-26(25)30(35)39-28(23)33/h3-16H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,36,33,30,16,17,14,15,20,21,18,19,32,34,29,11,10,23,22,26,31,27,28,24,25,39,37,38,35,9,8,6,7,5,2,1,4,3/E:(1,2)(6,7)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,32.1,33.1,34.1,35.1/rA:59OOOOO1O1O1O1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s1s18s19;s2s20s21;s1;s24;s2;s25;;s26s28;s24;s28;s26;s27;s31s32;s3s5s25;s30s33;s3s6s27;s4s7s28;s4s8s31;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s29;s30;s32;s33;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
