<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000242025</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.97066"
                        y3="3.17423"
                        z3="0.4437"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.69079"
                        y3="2.96294"
                        z3="-1.51839"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.23638"
                        y3="3.67653"
                        z3="0.78375"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.2370"
                        y3="2.75427"
                        z3="-1.72739"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.20813"
                        y3="-1.89857"
                        z3="-1.7237"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.2743"
                        y3="-0.91133"
                        z3="0.83263"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.85627"
                        y3="-2.77124"
                        z3="2.12639"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.61479"
                        y3="-0.83873"
                        z3="-1.11047"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.23499"
                        y3="-2.41629"
                        z3="1.13275"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.06907"
                        y3="2.15955"
                        z3="-0.61554"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.34507"
                        y3="2.56437"
                        z3="0.84392"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.10361"
                        y3="0.66299"
                        z3="-0.96161"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.1194"
                        y3="1.50743"
                        z3="1.63145"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.98361"
                        y3="3.00752"
                        z3="1.50373"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.47125"
                        y3="0.21286"
                        z3="-0.50204"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.96931"
                        y3="0.63929"
                        z3="0.74735"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.51555"
                        y3="2.69361"
                        z3="-0.77411"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.02093"
                        y3="-0.20989"
                        z3="-0.42664"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.24706"
                        y3="-0.61279"
                        z3="-1.32235"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.23311"
                        y3="0.22294"
                        z3="1.17857"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.26329"
                        y3="-0.13299"
                        z3="-1.06821"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.83453"
                        y3="-1.07935"
                        z3="0.65158"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.51522"
                        y3="-1.02178"
                        z3="-0.89678"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.00568"
                        y3="-0.61547"
                        z3="0.36457"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.91067"
                        y3="-1.86244"
                        z3="1.10226"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.35158"
                        y3="-0.87084"
                        z3="-0.58088"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.19416"
                        y3="-1.74814"
                        z3="0.51896"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.40705"
                        y3="-1.31652"
                        z3="-2.3097"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.58535"
                        y3="-2.33087"
                        z3="0.90826"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.57979"
                        y3="-2.9712"
                        z3="2.7839"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.88159"
                        y3="0.13534"
                        z3="-2.15614"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.94289"
                        y3="-3.34454"
                        z3="0.26561"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.06311"
                        y3="0.60172"
                        z3="-2.0899"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.74725"
                        y3="2.03579"
                        z3="2.3875"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.4214"
                        y3="0.86072"
                        z3="2.20838"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.91086"
                        y3="3.99659"
                        z3="1.98908"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.4157"
                        y3="2.26771"
                        z3="2.19758"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.65285"
                        y3="2.71574"
                        z3="-1.4531"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.96242"
                        y3="4.32021"
                        z3="0.07674"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.88154"
                        y3="-0.95498"
                        z3="-2.29202"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.63958"
                        y3="0.54253"
                        z3="2.13842"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.39026"
                        y3="0.50184"
                        z3="-1.94489"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.13969"
                        y3="-1.17905"
                        z3="1.11816"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.12162"
                        y3="-0.52478"
                        z3="-3.00745"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.07386"
                        y3="-0.93847"
                        z3="-1.52718"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.84414"
                        y3="-2.17169"
                        z3="-2.83669"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.3614"
                        y3="-2.83886"
                        z3="-0.03707"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.66088"
                        y3="-2.31886"
                        z3="1.11652"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.02377"
                        y3="-2.76983"
                        z3="1.73721"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.83442"
                        y3="-3.74902"
                        z3="3.51689"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.16633"
                        y3="-3.33348"
                        z3="2.07099"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.26003"
                        y3="-2.05328"
                        z3="3.28331"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.60929"
                        y3="1.14464"
                        z3="-1.82441"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.35337"
                        y3="-0.14687"
                        z3="-3.07058"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.96798"
                        y3="0.03941"
                        z3="-2.27338"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.6833"
                        y3="-3.76829"
                        z3="0.95249"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.42437"
                        y3="-2.7971"
                        z3="-0.55288"/>
                  <atom elementType="H"
                        id="a58"
                        x3="4.25861"
                        y3="-4.10926"
                        z3="-0.10654"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
               </bondArray>
               <formula concise="C23H26O9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">420.24069999999966</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/C23H26O9/c1-27-15-8-13-10-22(25)11-32-21(24)23(22,26)19(14(13)9-16(15)28-2)12-6-17(29-3)20(31-5)18(7-12)30-4/h6-9,19,25-26H,10-11H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,30,31,32,22,21,20,19,13,14,18,16,15,24,23,25,26,12,27,17,11,10,4,3,2,6,5,7,8,9,1/E:(3,4)(6,7)(17,18)(29,30)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1/rA:58OOOO1OOOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s10;s11;s1s11;s12;s13s15;s1s4s10;s12;s15;s16;s18;s18;s5s19;s6s20s23;s7s22;s8s21;s9s25s26;s5;s6;s7;s8;s9;s12;s13;s13;s14;s14;s2;s3;s19;s20;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;/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-31921.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=000242025.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000242025</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 18 18 19 19 20 20 21 21 22 22 23 25 26 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">14 17 10 38 11 39 17 23 28 24 29 25 30 26 31 27 32 11 12 17 13 14 15 18 33 16 34 35 36 37 16 19 20 21 22 23 40 24 41 26 42 25 43 24 27 27 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.458 1.3861 1.4276 0.9955 1.4265 0.9946 1.197 1.3902 1.4559 1.3842 1.4552 1.3703 1.4497 1.3701 1.4538 1.3808 1.4542 1.5702 1.5457 1.5501 1.5287 1.5483 1.5114 1.5208 1.1307 1.5025 1.1158 1.1128 1.1041 1.1025 1.411 1.3987 1.3987 1.4003 1.3976 1.3988 1.0913 1.4008 1.0903 1.4022 1.0898 1.4051 1.0848 1.413 1.4144 1.4157 1.0932 1.0954 1.0955 1.0963 1.0956 1.0933 1.0987 1.0937 1.0928 1.0968 1.0931 1.0969 1.0953 1.0961 1.0916</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="107">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">14 10 11 23 24 25 26 27 2 2 2 11 11 12 3 3 3 10 10 13 10 10 10 15 15 18 11 11 11 16 16 34 1 1 1 11 11 36 12 12 16 13 13 15 1 1 4 12 12 21 15 15 23 16 16 24 18 18 26 18 18 25 5 5 19 6 6 20 7 7 22 8 8 21 9 9 25 5 5 5 44 44 45 6 6 6 47 47 48 7 7 7 50 50 51 8 8 8 53 53 54 9 9 9 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 2 3 5 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">17 38 39 28 29 30 31 32 11 12 17 12 17 17 10 13 14 13 14 14 15 18 33 18 33 33 16 34 35 34 35 35 11 36 37 36 37 37 16 19 19 15 20 20 4 10 10 21 22 22 23 40 40 24 41 41 26 42 42 25 43 43 19 24 24 20 23 23 22 27 27 21 27 27 25 26 26 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="107">112.1392 109.4622 111.2504 113.4358 114.9602 117.7362 117.5766 114.2526 107.5997 110.1091 103.7751 115.3569 104.6191 114.5149 109.0623 104.1397 109.3314 115.7334 104.0966 114.3958 108.7456 113.2258 105.7759 113.0305 108.6452 107.0642 112.5115 107.8598 110.5601 110.7323 108.9104 106.0725 107.6897 105.1754 105.6031 112.7788 114.3609 110.5054 119.9111 119.9583 120.1265 119.7333 120.1097 120.1296 118.9617 109.6332 131.4028 117.6036 121.9951 120.3936 119.8023 121.36 118.8362 119.8214 121.4003 118.777 120.0287 120.2581 119.7128 119.4726 120.583 119.9092 117.085 122.6372 120.1454 115.9052 123.9524 119.9586 125.3746 113.4425 121.1746 124.6729 114.6675 120.6494 117.4901 124.1538 118.1236 109.3557 110.5935 102.1289 111.4033 111.2529 111.7268 111.3173 102.0657 108.7408 111.6874 111.2746 111.3796 101.3129 110.5318 110.4288 111.0066 110.952 112.1171 110.7 109.88 101.5393 111.7559 111.0205 111.5072 101.6586 109.8958 110.2016 111.3823 111.5023 111.7571</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="144">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="144">17 17 17 14 14 38 38 38 39 39 39 28 28 23 23 23 29 29 24 24 24 30 30 25 25 25 31 31 26 26 26 32 32 27 27 27 2 2 2 12 12 12 17 17 17 2 2 2 11 11 11 17 17 17 2 2 11 11 12 12 3 3 3 10 10 10 14 14 14 3 3 3 10 10 10 13 13 13 10 10 18 18 33 33 10 10 15 15 33 33 11 11 34 34 35 35 12 12 19 19 12 12 16 16 13 13 15 15 12 12 22 22 12 12 21 21 15 15 40 40 16 16 41 41 18 18 42 42 18 18 43 43 5 5 19 19 7 7 22 22 8 8 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="144">1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="144">14 14 14 17 17 10 10 10 11 11 11 23 23 28 28 28 24 24 29 29 29 25 25 30 30 30 26 26 31 31 31 27 27 32 32 32 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 24 24 24 24 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="144">11 36 37 4 10 11 12 17 10 13 14 19 24 44 45 46 20 23 47 48 49 22 27 50 51 52 21 27 53 54 55 25 26 56 57 58 3 13 14 3 13 14 3 13 14 15 18 33 15 18 33 15 18 33 1 4 1 4 1 4 16 34 35 16 34 35 16 34 35 1 36 37 1 36 37 1 36 37 16 19 16 19 16 19 21 22 21 22 21 22 15 20 15 20 15 20 13 20 13 20 23 40 23 40 24 41 24 41 26 42 26 42 25 43 25 43 5 24 5 24 6 23 6 23 8 27 8 27 7 27 7 27 6 20 6 20 9 26 9 26 9 25 9 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="144">-9.6566 -130.1594 112.931 -179.0658 1.4216 -66.9007 59.5828 -177.4122 -38.9683 -163.0778 74.2544 -113.5323 70.6511 66.9403 -56.0974 -175.1249 -126.6824 58.2621 -50.8545 -170.1333 72.0805 1.5673 -179.4755 178.5891 60.8595 -63.7874 7.0514 -174.1098 53.9566 -69.9596 171.8945 123.5039 -62.1523 -178.4096 63.5187 -60.0688 -5.5151 111.4509 -122.1231 -128.8462 -11.8802 114.5457 104.4167 -138.6172 -12.1913 -74.8614 158.6113 41.6713 47.1328 -79.3944 163.6655 168.673 42.1457 -74.7943 119.8489 -59.5826 7.1628 -172.2687 -120.0938 60.4747 88.6361 -33.7854 -149.3491 -31.0535 -153.4751 90.9612 -152.0828 85.4957 -30.068 -103.0237 12.5671 139.9545 13.3966 128.9874 -103.6253 140.6575 -103.7517 23.6356 -41.8239 137.4379 84.8157 -95.9225 -156.5018 22.76 -73.4165 107.5918 162.3601 -16.6316 42.764 -136.2276 39.8457 -142.0553 160.6325 -21.2685 -83.0987 95.0002 -1.7509 -179.8494 178.9886 0.89 -179.6683 0.7805 -0.4081 -179.9593 -178.3034 2.1196 -0.212 -179.7891 177.1834 -2.6034 -3.8081 176.4051 179.9656 2.1268 1.0016 -176.8373 -176.6659 -0.7396 2.8966 178.8229 -176.1996 -0.933 3.3885 178.6551 -178.1236 3.1029 1.6644 -177.1091 -178.5678 2.5504 -0.7142 -179.596 -8.025 177.1091 176.2824 1.4164 -7.5188 177.7875 171.4875 -3.2062 7.1691 -178.5203 -173.9409 0.3697</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="144">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">322</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</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">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 29890 NPrTT= 153378 LenC2= 24669 LenP2D= 74455.</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= 372 RedAO= T EigKep= 2.48D-04 NBF= 372</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</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 322</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="312">2.83144 2.64181 2.77921 1.87904 2.77192 1.89114 2.34411 2.66979 2.80383 2.66752 2.80327 2.64734 2.76589 2.64942 2.77928 2.64318 2.79447 2.97168 2.96768 2.92613 2.93198 2.91922 2.88828 2.91553 2.09530 2.87799 2.08425 2.09351 2.07733 2.08280 2.69525 2.66929 2.66777 2.67300 2.67047 2.66728 2.07027 2.66879 2.06997 2.67179 2.06455 2.67915 2.06474 2.69482 2.69250 2.69369 2.09054 2.08779 2.07917 2.08705 2.07911 2.09060 2.07835 2.09361 2.09408 2.08940 2.09133 2.07821 2.07956 2.08432 2.09187 1.91998 1.88883 1.85888 2.00356 2.00930 2.04751 2.04954 2.03949 1.91928 1.90221 1.85671 1.98260 1.81280 1.98485 1.89295 1.91610 1.86968 1.99246 1.78915 1.99517 1.84293 2.01396 1.82478 1.99917 1.90661 1.86727 1.97733 1.87242 1.90712 1.93468 1.89450 1.87507 1.85106 1.86563 1.86853 1.94871 1.97112 1.95080 2.07299 2.11969 2.09002 2.08060 2.12372 2.07772 2.14224 1.91281 2.22806 2.07393 2.12436 2.08419 2.11285 2.10980 2.06053 2.11682 2.11030 2.05602 2.10171 2.09033 2.09114 2.09981 2.08492 2.09721 2.06417 2.13678 2.08173 2.05950 2.13633 2.08607 2.16277 2.01253 2.10788 2.15549 2.01959 2.10809 2.06404 2.15327 2.06358 1.91884 1.93921 1.83847 1.91720 1.91770 1.93114 1.93988 1.83751 1.91769 1.93213 1.91757 1.91771 1.83099 1.94697 1.94571 1.91500 1.91320 1.91045 1.93989 1.94309 1.83013 1.91326 1.92108 1.91498 1.82995 1.93474 1.92400 1.92981 1.91697 1.92632 -0.34481 -2.42620 1.76412 -3.08173 0.04713 -1.67318 0.51069 2.65744 0.33572 -1.85210 2.25535 -2.05105 1.12470 1.12753 -0.99858 -3.09043 -2.10797 1.08841 -0.98579 -3.07860 1.14047 -0.01522 3.12619 -3.13141 1.07963 -1.06207 0.11896 -3.01553 0.96236 -1.17601 3.03757 2.14416 -1.07168 -3.12394 1.07641 -1.06176 -0.45259 1.68961 -2.42623 -2.58962 -0.44741 1.71994 1.52836 -2.61262 -0.44527 -1.11210 2.94444 0.89866 1.03433 -1.19232 3.04509 3.10304 0.87640 -1.16938 2.28614 -0.86899 0.26067 -2.89445 -1.90308 1.22498 1.72015 -0.42078 -2.44847 -0.40940 -2.55033 1.70517 -2.46181 1.68044 -0.34724 -1.50789 0.51807 2.73405 0.48286 2.50882 -1.55838 2.64841 -1.60881 0.60716 -0.79568 2.31230 1.43983 -1.73537 -2.74947 0.35851 -1.20772 1.97453 2.92967 -0.17127 0.81402 -2.28692 0.70045 -2.49303 2.80649 -0.38699 -1.42122 1.66849 -0.05384 3.13825 3.12078 0.02968 -3.12663 0.01232 -0.01897 3.11998 -3.09080 0.04049 -0.00101 3.13028 3.13674 -0.00650 -0.04456 3.09539 3.11109 0.02300 0.01039 -3.07770 -3.12896 -0.02042 0.01520 3.12374 -3.12678 -0.03835 0.02481 3.11324 -3.09071 0.04343 0.05252 -3.09652 -3.11633 0.02545 -0.02862 3.11316 -0.04138 -3.12738 3.13471 0.04871 -0.09682 3.11514 3.04460 -0.02663 0.05973 3.12710 -3.07496 -0.00759</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">0.000091 0.000017 0.003708 0.000862</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">-2.402336e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 18 18 19 19 20 20 21 21 22 22 23 25 26 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">14 17 10 38 11 39 17 23 28 24 29 25 30 26 31 27 32 11 12 17 13 14 15 18 33 16 34 35 36 37 16 19 20 21 22 23 40 24 41 26 42 25 43 24 27 27 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.4983 1.3979 1.4707 0.9943 1.4669 1.0007 1.2405 1.4127 1.4837 1.4117 1.4834 1.401 1.4636 1.402 1.4707 1.3988 1.4787 1.5724 1.5705 1.5483 1.5515 1.5447 1.5284 1.5429 1.1088 1.523 1.1029 1.1079 1.0993 1.1022 1.4262 1.4125 1.4118 1.4145 1.4131 1.4114 1.0955 1.4122 1.0954 1.4138 1.0925 1.4177 1.0926 1.4261 1.4248 1.4254 1.1063 1.1048 1.1002 1.1044 1.1002 1.1063 1.0998 1.1079 1.1081 1.1057 1.1067 1.0997 1.1005 1.103 1.107</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="107">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">14 10 11 23 24 25 26 27 2 2 2 11 11 12 3 3 3 10 10 13 10 10 10 15 15 18 11 11 11 16 16 34 1 1 1 11 11 36 12 12 16 13 13 15 1 1 4 12 12 21 15 15 23 16 16 24 18 18 26 18 18 25 5 5 19 6 6 20 7 7 22 8 8 21 9 9 25 5 5 5 44 44 45 6 6 6 47 47 48 7 7 7 50 50 51 8 8 8 53 53 54 9 9 9 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 2 3 5 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">17 38 39 28 29 30 31 32 11 12 17 12 17 17 10 13 14 13 14 14 15 18 33 18 33 33 16 34 35 34 35 35 11 36 37 36 37 37 16 19 19 15 20 20 4 10 10 21 22 22 23 40 40 24 41 41 26 42 42 25 43 43 19 24 24 20 23 23 22 27 27 21 27 27 25 26 26 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="107">110.0084 108.2178 106.508 114.8104 115.1022 117.3079 117.4229 116.8395 109.9567 108.9826 106.3887 113.6017 103.8687 113.7222 108.4563 109.7906 107.1177 114.1517 102.5065 114.3282 105.5873 115.4005 104.553 114.5413 109.2411 106.9842 113.2923 107.2869 109.2681 110.8497 108.5434 107.4333 106.0569 106.8997 107.0592 111.6368 112.9499 111.7703 118.7648 121.4551 119.7516 119.2161 121.6745 119.0437 122.7348 109.592 127.6684 118.8282 121.7151 119.4153 121.0567 120.8779 118.0652 121.2816 120.9107 117.8051 120.4176 119.7659 119.8165 120.3091 119.4567 120.1627 118.2588 122.4409 119.2716 118.0057 122.3935 119.5278 123.916 115.31 120.774 123.5017 115.712 120.7851 118.2668 123.3676 118.2344 109.9381 111.1109 105.3297 109.8487 109.8768 110.6521 111.1456 105.2836 109.8782 110.6976 109.8715 109.8762 104.9073 111.5536 111.4834 109.7211 109.6182 109.4593 111.1448 111.3343 104.859 109.6199 110.0718 109.7188 104.8502 110.851 110.2404 110.5681 109.8332 110.3695</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="143">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="143">17 17 17 14 14 38 38 38 39 39 39 28 28 23 23 23 29 29 24 24 24 30 30 25 25 25 31 31 26 26 26 32 32 27 27 27 2 2 2 12 12 12 17 17 17 2 2 2 11 11 11 17 17 17 2 2 11 11 12 12 3 3 3 10 10 10 14 14 14 3 3 3 10 10 10 13 13 13 10 10 18 18 33 33 10 10 15 15 33 33 11 11 34 34 35 35 12 12 19 19 12 12 16 16 13 13 15 15 12 12 22 22 12 12 21 21 15 15 40 40 16 16 41 41 18 18 42 42 18 18 43 43 5 5 19 19 7 7 22 22 8 8 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="143">1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="143">14 14 14 17 17 10 10 10 11 11 11 23 23 28 28 28 24 24 29 29 29 25 25 30 30 30 26 26 31 31 31 27 27 32 32 32 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 24 24 24 24 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="143">11 36 37 4 10 11 12 17 10 13 14 19 24 44 45 46 20 23 47 48 49 22 27 50 51 52 21 27 53 54 55 25 26 56 57 58 3 13 14 3 13 14 3 13 14 15 18 33 15 18 33 15 18 33 1 4 1 4 1 4 16 34 35 16 34 35 16 34 35 1 36 37 1 36 37 1 36 37 16 19 16 19 16 19 21 22 21 22 21 22 15 20 15 20 15 20 13 20 13 20 23 40 23 40 24 41 24 41 26 42 26 42 25 43 25 43 5 24 5 24 6 23 6 23 8 27 8 27 7 27 7 27 6 20 6 20 9 26 9 26 9 25 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="143">-19.7458 -138.9848 101.1014 -176.5771 2.6792 -95.9049 29.2199 152.2189 19.228 -106.1177 129.2061 -117.5849 64.3802 64.6226 -57.1954 -177.0533 -120.6906 62.4351 -56.5163 -176.4196 65.313 -0.8889 179.1036 -179.3953 61.88 -60.8299 6.8003 -172.8001 55.1467 -67.3713 174.049 122.8008 -61.4428 -178.9664 61.6981 -60.8103 -25.9636 96.7771 -139.0343 -148.3961 -25.6554 98.5331 87.5423 -149.7171 -25.5285 -63.691 168.7327 51.5159 59.2779 -68.2984 174.4848 177.8144 50.238 -66.9787 131.0031 -49.7872 14.9592 -165.8311 -109.0242 70.1855 98.5644 -24.1065 -140.2856 -23.4466 -146.1174 97.7034 -141.0391 96.29 -19.8891 -86.3861 29.6922 156.6528 27.6693 143.7476 -89.2918 151.7406 -92.1811 34.7795 -45.5765 132.4787 82.515 -99.4297 -157.5189 20.5363 -69.1986 113.1569 167.8577 -9.7868 46.6428 -131.0017 40.1439 -142.8339 160.8182 -22.1596 -81.4135 95.6087 -3.1027 179.796 178.8081 1.7068 -179.1301 0.7162 -1.0937 178.7526 -177.0827 2.3206 -0.0555 179.3478 179.7407 -0.3539 -2.5596 177.3458 178.2379 1.3074 0.6069 -176.3236 -179.2695 -1.1708 0.88 178.9787 -179.1737 -2.2068 1.4051 178.372 -177.0949 2.486 2.9997 -177.4194 -178.5579 1.4499 -1.6492 178.3586 -2.3563 -179.1847 179.6281 2.7997 -5.5412 178.4811 174.4516 -1.5261 3.425 179.1827 -176.1871</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="143">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.97066"
                                 y3="3.174227"
                                 z3="0.443695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.690789"
                                 y3="2.962943"
                                 z3="-1.518388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.236377"
                                 y3="3.676526"
                                 z3="0.783748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.237001"
                                 y3="2.754266"
                                 z3="-1.727393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.20813"
                                 y3="-1.898571"
                                 z3="-1.723698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.274296"
                                 y3="-0.911329"
                                 z3="0.832632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.856272"
                                 y3="-2.77124"
                                 z3="2.126386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.614793"
                                 y3="-0.838725"
                                 z3="-1.110474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.234989"
                                 y3="-2.416294"
                                 z3="1.132755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.06907"
                                 y3="2.159554"
                                 z3="-0.615538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.345073"
                                 y3="2.564373"
                                 z3="0.843921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.10361"
                                 y3="0.66299"
                                 z3="-0.961607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.119397"
                                 y3="1.507427"
                                 z3="1.63145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.983613"
                                 y3="3.007517"
                                 z3="1.503734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.471251"
                                 y3="0.212858"
                                 z3="-0.502036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.969311"
                                 y3="0.639291"
                                 z3="0.747348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.515546"
                                 y3="2.693614"
                                 z3="-0.77411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.020925"
                                 y3="-0.209889"
                                 z3="-0.426644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.247058"
                                 y3="-0.612789"
                                 z3="-1.32235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.233111"
                                 y3="0.222938"
                                 z3="1.178574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.263285"
                                 y3="-0.132994"
                                 z3="-1.068208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.834527"
                                 y3="-1.079346"
                                 z3="0.651575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.515218"
                                 y3="-1.021775"
                                 z3="-0.896778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.005676"
                                 y3="-0.615469"
                                 z3="0.364573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.910673"
                                 y3="-1.862437"
                                 z3="1.102264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.351579"
                                 y3="-0.870839"
                                 z3="-0.580883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.194155"
                                 y3="-1.74814"
                                 z3="0.518962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.407047"
                                 y3="-1.316519"
                                 z3="-2.309701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.585355"
                                 y3="-2.330869"
                                 z3="0.908262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.579792"
                                 y3="-2.971203"
                                 z3="2.783902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.881587"
                                 y3="0.135343"
                                 z3="-2.156145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.94289"
                                 y3="-3.344537"
                                 z3="0.265608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.063108"
                                 y3="0.601722"
                                 z3="-2.089903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.747253"
                                 y3="2.035793"
                                 z3="2.387497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.421402"
                                 y3="0.860724"
                                 z3="2.208383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.91086"
                                 y3="3.996589"
                                 z3="1.989082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.4157"
                                 y3="2.267709"
                                 z3="2.197575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.652851"
                                 y3="2.715742"
                                 z3="-1.453096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.962424"
                                 y3="4.320207"
                                 z3="0.076742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.881542"
                                 y3="-0.954979"
                                 z3="-2.292018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.639581"
                                 y3="0.542532"
                                 z3="2.138416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.39026"
                                 y3="0.501844"
                                 z3="-1.944894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.139691"
                                 y3="-1.179045"
                                 z3="1.118159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.121622"
                                 y3="-0.52478"
                                 z3="-3.007451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.07386"
                                 y3="-0.938473"
                                 z3="-1.527179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.844141"
                                 y3="-2.171687"
                                 z3="-2.83669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.361403"
                                 y3="-2.838856"
                                 z3="-0.037074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.660876"
                                 y3="-2.318859"
                                 z3="1.116525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.023772"
                                 y3="-2.769833"
                                 z3="1.737205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.834424"
                                 y3="-3.749019"
                                 z3="3.516888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.166334"
                                 y3="-3.333482"
                                 z3="2.070988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.260034"
                                 y3="-2.05328"
                                 z3="3.28331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.609294"
                                 y3="1.144635"
                                 z3="-1.824408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.353366"
                                 y3="-0.146872"
                                 z3="-3.070578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.967975"
                                 y3="0.039414"
                                 z3="-2.273378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.683299"
                                 y3="-3.768293"
                                 z3="0.952491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.424373"
                                 y3="-2.7971"
                                 z3="-0.552884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="4.258614"
                                 y3="-4.109256"
                                 z3="-0.106544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a57" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                        </bondArray>
                        <formula concise="C23H26O9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">420.24069999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H26O9/c1-27-15-8-13-10-22(25)11-32-21(24)23(22,26)19(14(13)9-16(15)28-2)12-6-17(29-3)20(31-5)18(7-12)30-4/h6-9,19,25-26H,10-11H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,30,31,32,22,21,20,19,13,14,18,16,15,24,23,25,26,12,27,17,11,10,4,3,2,6,5,7,8,9,1/E:(3,4)(6,7)(17,18)(29,30)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1/rA:58OOOO1OOOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s10;s11;s1s11;s12;s13s15;s1s4s10;s12;s15;s16;s18;s18;s5s19;s6s20s23;s7s22;s8s21;s9s25s26;s5;s6;s7;s8;s9;s12;s13;s13;s14;s14;s2;s3;s19;s20;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1867987 0.0996503 0.0805655</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="113">-18.78538 -18.77176 -18.76672 -18.76341 -10.03087 -9.98885 -9.98266 -9.96896 -9.96680 -9.95890 -9.95596 -9.95537 -9.94809 -9.94603 -9.94499 -9.94195 -9.93963 -9.93070 -9.92430 -9.92244 -9.91798 -9.91531 -9.91425 -9.91402 -9.91215 -9.89477 -9.88967 -1.03721 -0.99146 -0.98674 -0.98520 -0.97812 -0.97119 -0.96604 -0.94755 -0.94420 -0.81337 -0.78245 -0.75432 -0.72956 -0.70400 -0.69849 -0.68871 -0.68280 -0.66290 -0.64605 -0.64310 -0.63691 -0.63358 -0.61126 -0.59042 -0.57066 -0.56800 -0.53818 -0.53299 -0.52391 -0.51607 -0.50555 -0.48578 -0.48374 -0.47189 -0.46982 -0.45651 -0.45127 -0.44869 -0.44593 -0.44126 -0.42874 -0.42272 -0.42166 -0.41933 -0.41561 -0.41405 -0.40540 -0.40270 -0.39661 -0.39511 -0.39259 -0.38997 -0.38826 -0.38333 -0.37700 -0.37509 -0.36915 -0.36803 -0.36194 -0.35790 -0.34485 -0.33695 -0.33368 -0.32750 -0.32587 -0.32191 -0.31272 -0.30585 -0.30045 -0.29638 -0.29131 -0.28895 -0.27933 -0.27185 -0.26688 -0.26142 -0.25529 -0.24696 -0.24156 -0.23897 -0.23077 -0.22023 -0.21698 -0.20720 -0.18824 -0.17353</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="254">-0.05805 -0.05063 -0.04279 -0.02785 -0.01155 0.02957 0.03238 0.03727 0.04423 0.05569 0.06089 0.06216 0.06559 0.07782 0.08080 0.08400 0.09197 0.09660 0.09812 0.10192 0.10861 0.11399 0.11566 0.12178 0.12368 0.13188 0.13497 0.14081 0.14571 0.15079 0.15329 0.15569 0.15670 0.16233 0.16775 0.16831 0.17310 0.17647 0.17868 0.18019 0.18104 0.18467 0.18826 0.19275 0.19604 0.19724 0.20441 0.20549 0.20718 0.21276 0.21586 0.22059 0.22095 0.22798 0.23242 0.23582 0.23817 0.24140 0.24777 0.25149 0.25525 0.26205 0.26615 0.26874 0.27174 0.27652 0.28501 0.28645 0.29134 0.29603 0.29702 0.30789 0.31082 0.31447 0.31723 0.32200 0.32420 0.32930 0.33471 0.33856 0.34323 0.35363 0.35725 0.36350 0.36423 0.36890 0.37228 0.38048 0.38205 0.39116 0.39275 0.40481 0.40689 0.41780 0.41953 0.42814 0.43244 0.43700 0.44182 0.44430 0.45198 0.45776 0.46163 0.46545 0.46917 0.47252 0.47777 0.47824 0.49182 0.49911 0.51139 0.51876 0.52706 0.53600 0.53877 0.55314 0.56098 0.56936 0.57544 0.58165 0.58919 0.59233 0.59899 0.60754 0.60975 0.61595 0.62577 0.62607 0.64299 0.64933 0.65842 0.67480 0.69604 0.70171 0.71157 0.71572 0.73053 0.74100 0.74346 0.76100 0.76762 0.77085 0.78547 0.80091 0.81560 0.81822 0.82164 0.83013 0.83523 0.83611 0.85140 0.86332 0.86936 0.87217 0.87931 0.88448 0.89069 0.90082 0.90843 0.92083 0.92454 0.93129 0.94410 0.94628 0.95186 0.95924 0.96668 0.97342 0.98022 0.98288 1.00611 1.00857 1.03356 1.03917 1.04934 1.05773 1.06775 1.07260 1.08187 1.08781 1.09276 1.10208 1.10521 1.10654 1.11812 1.12147 1.13029 1.13321 1.14112 1.14628 1.15644 1.15888 1.16184 1.16903 1.17521 1.18500 1.19143 1.19609 1.20805 1.21893 1.21998 1.22490 1.24383 1.28321 1.30418 1.31036 1.34971 1.38833 1.42690 1.43158 1.46825 1.51463 1.56507 1.66461 1.72885 1.74888 1.78110 1.78552 1.79428 1.79932 1.86455 1.91738 22.28312 22.38165 22.44261 22.51614 22.52406 22.53028 22.53469 22.53856 22.55141 22.55416 22.58145 22.60760 22.61457 22.62601 22.65278 22.69850 22.71383 22.72871 22.73739 22.74372 22.76447 22.82142 22.84925 41.50096 41.52593 41.54965 41.56423 41.57118 41.57762 41.58179 41.59516 41.60219</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="372">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                                 id="a21"
                                 x3="2.360161"
                                 y3="-0.064147"
                                 z3="-0.95743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.851767"
                                 y3="-1.138315"
                                 z3="0.633873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.600471"
                                 y3="-0.981359"
                                 z3="-0.918241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.066424"
                                 y3="-0.554104"
                                 z3="0.360044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.927455"
                                 y3="-1.919718"
                                 z3="1.126116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.443548"
                                 y3="-0.811781"
                                 z3="-0.441463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.244243"
                                 y3="-1.75662"
                                 z3="0.607071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.630163"
                                 y3="-1.194427"
                                 z3="-2.256626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.597071"
                                 y3="-2.336202"
                                 z3="1.032027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.46437"
                                 y3="-3.076471"
                                 z3="2.709642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.040395"
                                 y3="0.39396"
                                 z3="-1.864215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.076716"
                                 y3="-3.362872"
                                 z3="0.336943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.024266"
                                 y3="0.546043"
                                 z3="-2.095249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.640474"
                                 y3="2.086364"
                                 z3="2.346992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.369073"
                                 y3="0.852645"
                                 z3="2.153619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.303179"
                                 y3="3.551711"
                                 z3="2.036643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.66951"
                                 y3="1.801673"
                                 z3="1.683015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.765413"
                                 y3="2.242699"
                                 z3="-1.703497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.279584"
                                 y3="4.030227"
                                 z3="-0.038005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.963546"
                                 y3="-0.958581"
                                 z3="-2.320861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.649722"
                                 y3="0.618368"
                                 z3="2.117603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.523003"
                                 y3="0.624862"
                                 z3="-1.789493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.158935"
                                 y3="-1.290288"
                                 z3="1.020109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.402116"
                                 y3="-0.323411"
                                 z3="-2.899383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.272772"
                                 y3="-0.881068"
                                 z3="-1.414361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.123478"
                                 y3="-1.97848"
                                 z3="-2.850301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.429761"
                                 y3="-2.892065"
                                 z3="0.092466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.64833"
                                 y3="-2.413077"
                                 z3="1.347401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.936278"
                                 y3="-2.732204"
                                 z3="1.826001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.595496"
                                 y3="-3.860027"
                                 z3="3.470197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.266387"
                                 y3="-3.413247"
                                 z3="1.948053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.095192"
                                 y3="-2.149011"
                                 z3="3.190778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.719196"
                                 y3="1.375902"
                                 z3="-1.470372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.544502"
                                 y3="0.20266"
                                 z3="-2.834901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.132116"
                                 y3="0.378914"
                                 z3="-1.995934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.816185"
                                 y3="-3.82865"
                                 z3="1.005714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.581031"
                                 y3="-2.789714"
                                 z3="-0.459133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="4.424959"
                                 y3="-4.14198"
                                 z3="-0.103033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                           <bond atomRefs2="a32 a57" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                        </bondArray>
                        <formula concise="C23H26O9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">420.24069999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H26O9/c1-27-15-8-13-10-22(25)11-32-21(24)23(22,26)19(14(13)9-16(15)28-2)12-6-17(29-3)20(31-5)18(7-12)30-4/h6-9,19,25-26H,10-11H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,30,31,32,22,21,20,19,13,14,18,16,15,24,23,25,26,12,27,17,11,10,4,3,2,6,5,7,8,9,1/E:(3,4)(6,7)(17,18)(29,30)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1/rA:58OOOO1OOOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s10;s11;s1s11;s12;s13s15;s1s4s10;s12;s15;s16;s18;s18;s5s19;s6s20s23;s7s22;s8s21;s9s25s26;s5;s6;s7;s8;s9;s12;s13;s13;s14;s14;s2;s3;s19;s20;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1848170 0.0975196 0.0776661</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= 355 356 357 357 357 MxSgAt= 58 MxSgA2= 58.</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 29890 NPrTT= 153378 LenC2= 24553 LenP2D= 73960.</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= 372 RedAO= T EigKep= 2.72D-04 NBF= 372</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</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= 356 356 356 356 357 MxSgAt= 58 MxSgA2= 58.</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">-1566.52823285797</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1566.54281253766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014579679691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1566.86480264299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.321990105331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1566.51507755034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.349725092650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1566.97482129131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.459743740969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1566.99982274083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025001449520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.00235271068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002529969850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.00277079041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000418079738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.00279891695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028126540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.00292677834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127861385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.00293996100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013182665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.00293442083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005540177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.00294174471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007323880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.00294199133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000246619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.00294200577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.00294200607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.00294200626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.00294200621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000056</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">-1567.00294201</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">1.561577843488e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.068462248027e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.046798535446e+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=      438282 IEndB=      438282 NGot=   939524096 MDV=   939241211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939241211 LenY=   939102386</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">-1.97612383e+00 -9.24556146e-01 6.92323459e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009062358 0.005834863 0.001925098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013220687 0.012168724 -0.026276919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021194497 0.023753254 0.004781777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032057818 0.001846624 -0.063738710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001221981 -0.010217546 -0.001613009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008677331 0.005761827 -0.001334804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002147260 -0.009364401 0.009444150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013247353 -0.000652849 -0.001128747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000394780 0.003695845 0.004504275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007351274 -0.002546218 0.003206624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013132534 -0.004019954 0.011928854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001601544 -0.005191261 -0.012579127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003567167 -0.002970169 0.015417163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004461953 -0.001335386 0.013435005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003622037 0.005634727 -0.006079666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000197252 0.004826030 0.004714541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027538420 -0.003057501 0.045372591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002650921 0.002913338 -0.004083225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000125477 0.000001045 0.001724250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001747503 0.000562080 -0.003179166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005894033 -0.000412799 -0.005677275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001400363 -0.003854877 0.005713063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009875363 -0.003266836 0.001145918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003546552 0.009538554 0.004183989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007908875 0.005402004 -0.006495041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008520451 -0.008984225 0.007589299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010658337 0.010742316 0.001105178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003795271 -0.010411903 -0.004116598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011968799 -0.000184399 0.001315927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011818011 -0.008879513 0.004414944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010275731 -0.003031321 0.004718573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012967392 -0.000459497 0.007664791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000120137 0.003493069 0.013093896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004095619 -0.002276492 -0.005873978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000189242 0.003032182 -0.003059952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005291476 -0.003528701 0.002830561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003434931 -0.000767856 0.002402454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002513777 -0.000792580 -0.000051900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000581841 -0.003497309 -0.000433852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000290462 -0.000829080 -0.001992992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001703705 0.000575348 0.001997024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000782843 0.000294577 -0.000678702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005179220 -0.000478058 0.000735805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001414826 0.006675212 -0.005664508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006120416 0.003483716 0.001872383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008080046 0.002338560 -0.004778998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000341215 -0.004737152 -0.002017981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003457400 -0.008646863 0.001811913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002504579 -0.006958873 0.005368279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007639111 -0.000658424 0.003631875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008712362 -0.001782240 -0.002831291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006543991 0.006063140 0.004656863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001282297 0.005618532 -0.001435509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002542529 0.001579348 -0.008828083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001970487 0.004941054 -0.006708265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005267025 -0.007179894 -0.003491844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002822259 -0.001789741 -0.004380280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003926596 -0.008012049 -0.004176641</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063738710</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009353613</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.03293684171</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.03295634521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019503502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.03295540558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000939633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.03295665267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001247092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.03295667634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.03295669247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.03295669515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.03295669527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.03295669527</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">-1567.03295670</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.559856384507e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.060588201573e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.008142046708e+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=      438282 IEndB=      438282 NGot=   939524096 MDV=   939241211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939241211 LenY=   939102386</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="372">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="372">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</array>
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                        id="a57"
                        x3="5.5810305"
                        y3="-2.78971415"
                        z3="-0.45913314"/>
                  <atom elementType="H"
                        id="a58"
                        x3="4.42495941"
                        y3="-4.14197961"
                        z3="-0.10303336"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">420.24069999999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H26O9/c1-27-15-8-13-10-22(25)11-32-21(24)23(22,26)19(14(13)9-16(15)28-2)12-6-17(29-3)20(31-5)18(7-12)30-4/h6-9,19,25-26H,10-11H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,30,31,32,22,21,20,19,13,14,18,16,15,24,23,25,26,12,27,17,11,10,4,3,2,6,5,7,8,9,1/E:(3,4)(6,7)(17,18)(29,30)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1/rA:58OOOO1OOOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s10;s11;s1s11;s12;s13s15;s1s4s10;s12;s15;s16;s18;s18;s5s19;s6s20s23;s7s22;s8s21;s9s25s26;s5;s6;s7;s8;s9;s12;s13;s13;s14;s14;s2;s3;s19;s20;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000242025</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H26O9)]</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="2.03491"
                        y3="3.15026"
                        z3="0.1094"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.00631"
                        y3="2.86598"
                        z3="-1.54854"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.86594"
                        y3="3.87338"
                        z3="0.85964"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.84708"
                        y3="2.98275"
                        z3="-2.19389"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.36993"
                        y3="-1.80664"
                        z3="-1.76832"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.34949"
                        y3="-0.88535"
                        z3="0.8468"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.7953"
                        y3="-2.88694"
                        z3="2.13097"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.76198"
                        y3="-0.68118"
                        z3="-0.90008"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.28675"
                        y3="-2.46816"
                        z3="1.20993"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.00946"
                        y3="2.17802"
                        z3="-0.71424"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.22058"
                        y3="2.55752"
                        z3="0.79703"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.08875"
                        y3="0.63434"
                        z3="-0.99189"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.05435"
                        y3="1.52476"
                        z3="1.60038"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.22808"
                        y3="2.73708"
                        z3="1.30237"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.48214"
                        y3="0.20551"
                        z3="-0.53285"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.96487"
                        y3="0.67403"
                        z3="0.72478"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.36202"
                        y3="2.80458"
                        z3="-1.06613"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.06573"
                        y3="-0.20393"
                        z3="-0.40444"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.30795"
                        y3="-0.60531"
                        z3="-1.3427"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.25282"
                        y3="0.2851"
                        z3="1.15258"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.36016"
                        y3="-0.06415"
                        z3="-0.95743"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.85177"
                        y3="-1.13831"
                        z3="0.63387"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.60047"
                        y3="-0.98136"
                        z3="-0.91824"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.06642"
                        y3="-0.5541"
                        z3="0.36004"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.92746"
                        y3="-1.91972"
                        z3="1.12612"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.44355"
                        y3="-0.81178"
                        z3="-0.44146"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.24424"
                        y3="-1.75662"
                        z3="0.60707"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.63016"
                        y3="-1.19443"
                        z3="-2.25663"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.59707"
                        y3="-2.3362"
                        z3="1.03203"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.46437"
                        y3="-3.07647"
                        z3="2.70964"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.0404"
                        y3="0.39396"
                        z3="-1.86422"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.07672"
                        y3="-3.36287"
                        z3="0.33694"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.02427"
                        y3="0.54604"
                        z3="-2.09525"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.64047"
                        y3="2.08636"
                        z3="2.34699"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.36907"
                        y3="0.85265"
                        z3="2.15362"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.30318"
                        y3="3.55171"
                        z3="2.03664"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.66951"
                        y3="1.80167"
                        z3="1.68302"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.76541"
                        y3="2.2427"
                        z3="-1.7035"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.27958"
                        y3="4.03023"
                        z3="-0.03801"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.96355"
                        y3="-0.95858"
                        z3="-2.32086"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.64972"
                        y3="0.61837"
                        z3="2.1176"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.5230"
                        y3="0.62486"
                        z3="-1.78949"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.15894"
                        y3="-1.29029"
                        z3="1.02011"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.40212"
                        y3="-0.32341"
                        z3="-2.89938"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.27277"
                        y3="-0.88107"
                        z3="-1.41436"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.12348"
                        y3="-1.97848"
                        z3="-2.8503"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.42976"
                        y3="-2.89207"
                        z3="0.09247"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.64833"
                        y3="-2.41308"
                        z3="1.3474"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.93628"
                        y3="-2.7322"
                        z3="1.8260"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.5955"
                        y3="-3.86003"
                        z3="3.4702"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.26639"
                        y3="-3.41325"
                        z3="1.94805"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.09519"
                        y3="-2.14901"
                        z3="3.19078"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.7192"
                        y3="1.3759"
                        z3="-1.47037"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.5445"
                        y3="0.20266"
                        z3="-2.8349"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.13212"
                        y3="0.37891"
                        z3="-1.99593"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.81618"
                        y3="-3.82865"
                        z3="1.00571"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.58103"
                        y3="-2.78971"
                        z3="-0.45913"/>
                  <atom elementType="H"
                        id="a58"
                        x3="4.42496"
                        y3="-4.14198"
                        z3="-0.10303"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
               </bondArray>
               <formula concise="C23H26O9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">420.24069999999966</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/C23H26O9/c1-27-15-8-13-10-22(25)11-32-21(24)23(22,26)19(14(13)9-16(15)28-2)12-6-17(29-3)20(31-5)18(7-12)30-4/h6-9,19,25-26H,10-11H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,30,31,32,22,21,20,19,13,14,18,16,15,24,23,25,26,12,27,17,11,10,4,3,2,6,5,7,8,9,1/E:(3,4)(6,7)(17,18)(29,30)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1/rA:58OOOO1OOOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s10;s11;s1s11;s12;s13s15;s1s4s10;s12;s15;s16;s18;s18;s5s19;s6s20s23;s7s22;s8s21;s9s25s26;s5;s6;s7;s8;s9;s12;s13;s13;s14;s14;s2;s3;s19;s20;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;/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-2047.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=000242025-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">000242025</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">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">0.000446 0.000109 0.060397 0.022627</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.418331e-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">3470.8506152654</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">872</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">118</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">C23H26O9</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="-2.048657"
                                 y3="3.038592"
                                 z3="-0.929377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.01795"
                                 y3="3.193434"
                                 z3="0.698663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.840064"
                                 y3="3.524795"
                                 z3="-1.888315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.825113"
                                 y3="3.488804"
                                 z3="1.332438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.385521"
                                 y3="-1.265715"
                                 z3="2.102612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.324236"
                                 y3="-1.076791"
                                 z3="-0.677722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.839196"
                                 y3="-3.319696"
                                 z3="-1.276094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.758984"
                                 y3="-0.375775"
                                 z3="1.103396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.316156"
                                 y3="-2.661315"
                                 z3="-0.462327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.008428"
                                 y3="2.312321"
                                 z3="0.09239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.19602"
                                 y3="2.275492"
                                 z3="-1.468371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.092319"
                                 y3="0.897737"
                                 z3="0.769325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.017443"
                                 y3="1.063037"
                                 z3="-1.980574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.260338"
                                 y3="2.319919"
                                 z3="-1.981478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.478513"
                                 y3="0.356821"
                                 z3="0.420003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.941596"
                                 y3="0.472184"
                                 z3="-0.924033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.357557"
                                 y3="3.015275"
                                 z3="0.285526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.070956"
                                 y3="-0.062006"
                                 z3="0.44332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.316945"
                                 y3="-0.212712"
                                 z3="1.403832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.222844"
                                 y3="-0.021549"
                                 z3="-1.252268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.356688"
                                 y3="0.224859"
                                 z3="0.958575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.872925"
                                 y3="-1.239674"
                                 z3="-0.312223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.602806"
                                 y3="-0.693159"
                                 z3="1.075317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.048801"
                                 y3="-0.623005"
                                 z3="-0.277398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.955957"
                                 y3="-2.119601"
                                 z3="-0.562761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.447792"
                                 y3="-0.628794"
                                 z3="0.676305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.264574"
                                 y3="-1.819194"
                                 z3="-0.086089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.653044"
                                 y3="-0.55066"
                                 z3="2.391577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.569208"
                                 y3="-2.525625"
                                 z3="-0.474164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.517361"
                                 y3="-3.6615"
                                 z3="-1.803423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.022636"
                                 y3="0.918106"
                                 z3="1.75098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.092315"
                                 y3="-3.28859"
                                 z3="0.6289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.044967"
                                 y3="1.106251"
                                 z3="1.857272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.591809"
                                 y3="1.403605"
                                 z3="-2.858349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.323808"
                                 y3="0.270716"
                                 z3="-2.324822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.346975"
                                 y3="2.910272"
                                 z3="-2.904733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.707427"
                                 y3="1.318711"
                                 z3="-2.093012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.77949"
                                 y3="2.630816"
                                 z3="1.002381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.267541"
                                 y3="3.913049"
                                 z3="-1.071007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.987815"
                                 y3="-0.291826"
                                 z3="2.445763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.604668"
                                 y3="0.041566"
                                 z3="-2.277007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.506751"
                                 y3="1.110939"
                                 z3="1.579802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.131699"
                                 y3="-1.492842"
                                 z3="-0.659252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.434812"
                                 y3="0.460794"
                                 z3="2.782914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.282456"
                                 y3="-0.47506"
                                 z3="1.486771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.15566"
                                 y3="-1.150567"
                                 z3="3.164906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.416594"
                                 y3="-2.810994"
                                 z3="0.581784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.615467"
                                 y3="-2.687716"
                                 z3="-0.773468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.896266"
                                 y3="-3.115885"
                                 z3="-1.124242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.660102"
                                 y3="-4.618555"
                                 z3="-2.326174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.225182"
                                 y3="-3.786519"
                                 z3="-0.990747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.155873"
                                 y3="-2.896814"
                                 z3="-2.519348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.707779"
                                 y3="1.758711"
                                 z3="1.105426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.511717"
                                 y3="0.989844"
                                 z3="2.730036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.112181"
                                 y3="0.942912"
                                 z3="1.898314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.841968"
                                 y3="-3.912514"
                                 z3="0.119237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.584344"
                                 y3="-2.522417"
                                 z3="1.251368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-4.433658"
                                 y3="-3.925219"
                                 z3="1.250391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                           <bond atomRefs2="a32 a57" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                        </bondArray>
                        <formula concise="C23H26O9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">420.24069999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H26O9/c1-27-15-8-13-10-22(25)11-32-21(24)23(22,26)19(14(13)9-16(15)28-2)12-6-17(29-3)20(31-5)18(7-12)30-4/h6-9,19,25-26H,10-11H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,30,31,32,22,21,20,19,13,14,18,16,15,24,23,25,26,12,27,17,11,10,4,3,2,6,5,7,8,9,1/E:(3,4)(6,7)(17,18)(29,30)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1/rA:58OOOO1OOOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s10;s11;s1s11;s12;s13s15;s1s4s10;s12;s15;s16;s18;s18;s5s19;s6s20s23;s7s22;s8s21;s9s25s26;s5;s6;s7;s8;s9;s12;s13;s13;s14;s14;s2;s3;s19;s20;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1848170 0.0975196 0.0776661</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= 29890 NPrTT= 153378 LenC2= 24553 LenP2D= 73960.</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= 372 RedAO= T EigKep= 2.72D-04 NBF= 372</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</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= 357 357 357 357 357 MxSgAt= 58 MxSgA2= 58.</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">-1566.58093508484</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1566.54061901359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.040316071255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1566.87187667062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.331257657035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1566.50395397796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.367922692665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1566.99034986747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.486395889515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.02943002753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039080160055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.03233539957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002905372045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.03273301204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000397612470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.03276625637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033244323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.03277336109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007104722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.03282623057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052869484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.03283887636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012645787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.03283722802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001648335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.03283914711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001919084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.03283918669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.03283918878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.03283918935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.03283918947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.03283918936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000106</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">-1567.03283919</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">1.559857028580e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.060588313372e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.008142650680e+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=      438898 IEndB=      438898 NGot=   939524096 MDV=   939240595</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939240595 LenY=   939101770</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=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 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=11111111</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= 939523140 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= 690000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 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 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 3.00D-14 1.00D-09 XBig12= 5.61D+02 7.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 3.00D-14 1.00D-09 XBig12= 1.70D+02 2.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 3.00D-14 1.00D-09 XBig12= 6.45D-01 7.74D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 3.00D-14 1.00D-09 XBig12= 4.11D-04 1.38D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">130 vectors produced by pass 4 Test12= 3.00D-14 1.00D-09 XBig12= 4.93D-08 2.23D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 3.00D-14 1.00D-09 XBig12= 6.85D-12 2.02D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.00D-14 1.00D-09 XBig12= 3.53D-15 5.25D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.44D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 841 with 177 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 285.39 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">357.854 -20.832 262.568 -9.861 17.587 235.745</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">579.153 -37.584 454.495 -27.794 56.152 485.682</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">PT17894.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-18T21:29:03.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="118">-18.81172 -18.79836 -18.79763 -18.79731 -18.79528 -18.79369 -18.77121 -18.76704 -18.75932 -10.03318 -9.99676 -9.98285 -9.98044 -9.97923 -9.96841 -9.96833 -9.96113 -9.95756 -9.95492 -9.95458 -9.95368 -9.94705 -9.94636 -9.93743 -9.93706 -9.92938 -9.92859 -9.92752 -9.92476 -9.91869 -9.90708 -9.90377 -1.01736 -0.98089 -0.97638 -0.97252 -0.96981 -0.96083 -0.94965 -0.94151 -0.92628 -0.81457 -0.78472 -0.75646 -0.72957 -0.70641 -0.69972 -0.68915 -0.68347 -0.66034 -0.64730 -0.64441 -0.63851 -0.63518 -0.61553 -0.59666 -0.57364 -0.56090 -0.54240 -0.53969 -0.51985 -0.51766 -0.49852 -0.48734 -0.48455 -0.47222 -0.46554 -0.45790 -0.45431 -0.44807 -0.44413 -0.43903 -0.42693 -0.42244 -0.41892 -0.41682 -0.41342 -0.41033 -0.40810 -0.40478 -0.40072 -0.39564 -0.39238 -0.39021 -0.38999 -0.38199 -0.37820 -0.37469 -0.37369 -0.36952 -0.36376 -0.35898 -0.34738 -0.34176 -0.33964 -0.33443 -0.32985 -0.32244 -0.31420 -0.30900 -0.30102 -0.30062 -0.29383 -0.28792 -0.28448 -0.27468 -0.27121 -0.26307 -0.25824 -0.25758 -0.24845 -0.23190 -0.22886 -0.22579 -0.22389 -0.21353 -0.19627 -0.18260</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="254">-0.06944 -0.06082 -0.05384 -0.03997 -0.02441 0.01483 0.02089 0.02377 0.03620 0.04187 0.05047 0.05754 0.05924 0.06614 0.07449 0.08161 0.09176 0.09374 0.09518 0.09615 0.10384 0.10450 0.10666 0.11520 0.11897 0.12343 0.12943 0.13575 0.13781 0.14023 0.14569 0.14775 0.14939 0.15175 0.15573 0.15892 0.16100 0.16423 0.16522 0.16763 0.17032 0.17241 0.17483 0.17658 0.18288 0.18561 0.19150 0.19214 0.19698 0.20289 0.21191 0.21410 0.21679 0.22002 0.22411 0.22772 0.23059 0.23772 0.24101 0.24290 0.24365 0.25425 0.25619 0.25997 0.26674 0.26959 0.27227 0.27586 0.28376 0.28445 0.28910 0.29247 0.29958 0.30387 0.30662 0.31215 0.31841 0.31997 0.32477 0.33510 0.33628 0.34267 0.34377 0.34861 0.35325 0.35796 0.36146 0.36804 0.37470 0.37626 0.37891 0.39444 0.40110 0.40497 0.40788 0.41152 0.41682 0.41918 0.42511 0.42986 0.43509 0.44612 0.44779 0.44950 0.45699 0.46279 0.46788 0.47504 0.48074 0.48756 0.49743 0.50654 0.51260 0.52297 0.53099 0.54269 0.54451 0.55922 0.56529 0.57055 0.57197 0.58296 0.58544 0.58876 0.59543 0.60367 0.60804 0.61749 0.62559 0.64930 0.65444 0.66599 0.68056 0.69192 0.69735 0.70731 0.72195 0.73897 0.75992 0.76533 0.76888 0.77542 0.77876 0.78612 0.80536 0.81505 0.81747 0.81847 0.83022 0.83516 0.85124 0.85700 0.86631 0.86927 0.87590 0.88001 0.89290 0.90437 0.91293 0.91552 0.91925 0.92416 0.93350 0.95227 0.95475 0.95655 0.96363 0.97366 0.97907 0.97989 0.99951 1.00285 1.01897 1.02831 1.03605 1.04272 1.05276 1.05766 1.06343 1.06531 1.07413 1.08322 1.08447 1.09477 1.10138 1.10896 1.11222 1.12210 1.12658 1.13224 1.13931 1.14096 1.15334 1.15885 1.16210 1.17260 1.17810 1.18460 1.18855 1.19991 1.20791 1.21993 1.24126 1.27410 1.29081 1.30113 1.33540 1.34796 1.42146 1.43167 1.45841 1.49965 1.53556 1.69282 1.71684 1.74588 1.75656 1.76368 1.77870 1.79643 1.84172 1.85681 22.27844 22.37099 22.43681 22.49906 22.51174 22.51847 22.52024 22.52730 22.53387 22.53624 22.56612 22.59303 22.60017 22.61976 22.63551 22.68537 22.69909 22.70739 22.71533 22.72550 22.74825 22.79243 22.82029 41.50318 41.53630 41.54030 41.54808 41.55369 41.56867 41.57128 41.57973 41.58476</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="58">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.183568 -0.440514 -0.452219 -0.208634 -0.297079 -0.296305 -0.233448 -0.278897 -0.259720 -0.055559 0.314204 -0.527017 -0.712970 -0.381578 0.321223 0.446492 0.201032 0.519430 -0.625394 -0.618628 -0.571448 -0.560255 0.195272 0.201311 0.190684 0.253680 0.028783 -0.530237 -0.530924 -0.537486 -0.539051 -0.520051 0.295279 0.270989 0.241630 0.264542 0.244380 0.371668 0.373731 0.278829 0.271679 0.279902 0.268559 0.224287 0.254352 0.235495 0.256994 0.235532 0.222309 0.249288 0.220265 0.214754 0.253037 0.222308 0.241825 0.230653 0.253998 0.212589</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.183568 -0.068846 -0.078488 -0.208634 -0.297079 -0.296305 -0.233448 -0.278897 -0.259720 -0.055559 0.314204 -0.231738 -0.200351 0.127345 0.321223 0.446492 0.201032 0.519430 -0.346565 -0.346950 -0.291547 -0.291696 0.195272 0.201311 0.190684 0.253680 0.028783 0.183896 0.183911 0.146820 0.178118 0.177189</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.03622165e+00 -1.84021867e+00 3.90786899e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.57854100e+02 -2.08316929e+01 2.62568091e+02 -9.86082639e+00 1.75872529e+01 2.35745281e+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">-3.5666 -0.0008 -0.0007 0.0001 1.8853 4.4208 16.2528 26.1519 41.1070</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="168">16.1812 26.1318 41.0794 47.1319 56.0932 67.9805 74.9556 79.9761 89.1324 106.0182 109.7083 113.6827 125.4054 139.0501 151.8146 154.1850 162.5633 169.0975 178.3376 179.8588 191.5452 195.9692 204.5278 208.6657 230.3800 242.7479 253.1911 261.4589 273.0656 283.9434 288.8435 294.7333 298.9596 307.9453 338.3235 351.7039 353.3512 357.1342 374.5781 405.5345 410.0205 419.9169 446.4781 484.5438 490.3195 501.3242 521.2291 539.8281 557.7066 573.7593 583.4386 589.5738 601.0310 627.0946 639.9576 649.4116 665.5929 685.7598 700.7287 720.1247 728.2098 742.7745 754.4363 767.9364 772.1669 807.1367 851.4183 863.0188 865.7664 871.8951 892.8791 894.3542 911.9754 920.4462 934.9929 946.6719 952.8851 953.7554 958.5536 993.0615 1004.0169 1040.4128 1068.3318 1072.7144 1082.5725 1087.8760 1102.6465 1107.9249 1109.3418 1110.2729 1114.2983 1116.0467 1138.3778 1141.6298 1149.7785 1150.4169 1155.5246 1157.2636 1158.8230 1171.2529 1176.1287 1189.1694 1218.2406 1226.1087 1244.0585 1257.9777 1262.7649 1271.5132 1290.1447 1293.8418 1307.1099 1320.2418 1336.3949 1355.3506 1369.3826 1383.2242 1392.4536 1415.0475 1421.9239 1427.6295 1442.6441 1443.4340 1447.3903 1448.8108 1454.6034 1456.5037 1458.7982 1460.7829 1467.1433 1469.3505 1469.6328 1473.4386 1476.7701 1479.6548 1486.2745 1488.0579 1493.6595 1559.9466 1589.1430 1594.8597 1615.4114 1698.4677 2954.1645 2971.8233 2974.6063 2975.1414 2976.4952 2979.4060 2990.5604 3039.9611 3043.0947 3066.3237 3069.2879 3071.7553 3073.6944 3078.7215 3124.0640 3124.5407 3125.9588 3126.1957 3129.4252 3133.7107 3143.5264 3147.6456 3165.3965 3172.3188 3399.8152 3507.2537</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="168">4.7096 5.1033 4.9727 4.6625 3.2295 3.7734 2.9301 3.9849 4.1912 3.7530 3.9299 2.9244 4.6350 5.3784 1.3838 1.2183 1.3210 1.8111 4.7985 4.3471 3.6752 3.1551 1.9587 2.9362 4.6703 4.2823 2.7785 1.7254 4.8996 2.8605 2.8750 3.5969 5.0210 1.5823 3.6973 4.1368 4.0405 3.1645 2.9495 6.0628 4.2231 4.7323 5.0686 5.9437 3.7839 6.6014 6.8296 4.6024 6.8470 3.8742 1.9390 4.4459 2.2517 5.4976 5.0321 5.9976 5.8359 6.5454 6.6053 6.2672 5.2978 4.0608 5.2639 3.6465 5.1084 3.9577 1.6209 1.9311 2.0053 3.8388 2.0588 1.7544 3.3916 2.1872 3.5909 7.1793 7.9554 7.5625 5.2699 5.1943 6.0452 4.3998 3.2437 3.1956 4.3111 6.1473 2.6964 1.2478 1.2675 1.2612 1.2400 1.2492 2.3336 2.2103 1.4085 1.5448 1.5301 1.4893 1.4802 1.6023 2.2127 1.5568 2.0015 1.4273 1.5946 1.4747 1.7228 1.4354 2.5698 1.9321 5.2875 1.7220 1.4175 2.0141 2.9682 4.2524 3.7956 1.8169 1.2330 1.1889 1.1894 1.1569 1.3175 1.4329 1.1000 1.0815 1.0574 1.0651 1.0513 1.0495 1.1795 1.0765 1.0574 1.0554 2.8309 1.0817 2.4912 8.0551 7.6805 5.5882 7.1470 12.5434 1.0333 1.0324 1.0309 1.0325 1.0314 1.0656 1.0832 1.1035 1.0600 1.1041 1.0944 1.1040 1.1039 1.1007 1.0990 1.1034 1.1028 1.1029 1.1011 1.1079 1.0917 1.0921 1.0895 1.0909 1.0643 1.0652</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="168">0.0007 0.0021 0.0049 0.0061 0.0060 0.0103 0.0097 0.0150 0.0196 0.0249 0.0279 0.0223 0.0429 0.0613 0.0188 0.0171 0.0206 0.0305 0.0899 0.0829 0.0794 0.0714 0.0483 0.0753 0.1460 0.1487 0.1049 0.0695 0.2153 0.1359 0.1413 0.1841 0.2644 0.0884 0.2493 0.3015 0.2972 0.2378 0.2438 0.5875 0.4183 0.4916 0.5953 0.8222 0.5360 0.9775 1.0932 0.7902 1.2548 0.7514 0.3889 0.9105 0.4792 1.2738 1.2142 1.4903 1.5233 1.8135 1.9109 1.9149 1.6552 1.3200 1.7652 1.2670 1.7946 1.5191 0.6923 0.8474 0.8856 1.7194 0.9670 0.8268 1.6619 1.0918 1.8496 3.7908 4.2559 4.0531 2.8529 3.0181 3.5904 2.8060 2.1812 2.1666 2.9768 4.2864 1.9315 0.9025 0.9190 0.9160 0.9071 0.9167 1.7817 1.6973 1.0970 1.2046 1.2038 1.1751 1.1711 1.2951 1.8034 1.2971 1.7501 1.2642 1.4541 1.3750 1.6186 1.3673 2.5201 1.9057 5.3226 1.7684 1.4916 2.1799 3.2794 4.7937 4.3360 2.1435 1.4689 1.4277 1.4585 1.4201 1.6263 1.7721 1.3713 1.3518 1.3258 1.3392 1.3333 1.3350 1.5010 1.3770 1.3587 1.3614 3.6844 1.4112 3.2746 11.5489 11.4279 8.3746 10.9885 21.3196 5.3130 5.3720 5.3745 5.3847 5.3839 5.5734 5.7078 6.0083 5.7835 6.1165 6.0742 6.1373 6.1448 6.1469 6.3198 6.3466 6.3493 6.3504 6.3533 6.4103 6.3558 6.3752 6.4321 6.4683 7.2482 7.7198</array>
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                        z3="-2.256626"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.597071"
                        y3="-2.336202"
                        z3="1.032027"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.46437"
                        y3="-3.076471"
                        z3="2.709642"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.040395"
                        y3="0.39396"
                        z3="-1.864215"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.076716"
                        y3="-3.362872"
                        z3="0.336943"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.024266"
                        y3="0.546043"
                        z3="-2.095249"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.640474"
                        y3="2.086364"
                        z3="2.346992"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.369073"
                        y3="0.852645"
                        z3="2.153619"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.303179"
                        y3="3.551711"
                        z3="2.036643"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.66951"
                        y3="1.801673"
                        z3="1.683015"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.765413"
                        y3="2.242699"
                        z3="-1.703497"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.279584"
                        y3="4.030227"
                        z3="-0.038005"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.963546"
                        y3="-0.958581"
                        z3="-2.320861"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.649722"
                        y3="0.618368"
                        z3="2.117603"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.523003"
                        y3="0.624862"
                        z3="-1.789493"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.158935"
                        y3="-1.290288"
                        z3="1.020109"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.402116"
                        y3="-0.323411"
                        z3="-2.899383"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.272772"
                        y3="-0.881068"
                        z3="-1.414361"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.123478"
                        y3="-1.97848"
                        z3="-2.850301"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.429761"
                        y3="-2.892065"
                        z3="0.092466"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.64833"
                        y3="-2.413077"
                        z3="1.347401"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.936278"
                        y3="-2.732204"
                        z3="1.826001"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.595496"
                        y3="-3.860027"
                        z3="3.470197"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.266387"
                        y3="-3.413247"
                        z3="1.948053"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.095192"
                        y3="-2.149011"
                        z3="3.190778"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.719196"
                        y3="1.375902"
                        z3="-1.470372"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.544502"
                        y3="0.20266"
                        z3="-2.834901"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.132116"
                        y3="0.378914"
                        z3="-1.995934"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.816185"
                        y3="-3.82865"
                        z3="1.005714"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.581031"
                        y3="-2.789714"
                        z3="-0.459133"/>
                  <atom elementType="H"
                        id="a58"
                        x3="4.424959"
                        y3="-4.14198"
                        z3="-0.103033"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">420.24069999999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H26O9/c1-27-15-8-13-10-22(25)11-32-21(24)23(22,26)19(14(13)9-16(15)28-2)12-6-17(29-3)20(31-5)18(7-12)30-4/h6-9,19,25-26H,10-11H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,30,31,32,22,21,20,19,13,14,18,16,15,24,23,25,26,12,27,17,11,10,4,3,2,6,5,7,8,9,1/E:(3,4)(6,7)(17,18)(29,30)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1/rA:58OOOO1OOOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s10;s11;s1s11;s12;s13s15;s1s4s10;s12;s15;s16;s18;s18;s5s19;s6s20s23;s7s22;s8s21;s9s25s26;s5;s6;s7;s8;s9;s12;s13;s13;s14;s14;s2;s3;s19;s20;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
