<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000183914</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,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="-2.27667"
                        y3="-1.14872"
                        z3="-0.5331"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.66318"
                        y3="-0.42234"
                        z3="-0.59246"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.50166"
                        y3="-1.94758"
                        z3="-2.59985"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.6281"
                        y3="2.05432"
                        z3="-2.06418"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.60297"
                        y3="-0.6130"
                        z3="1.53214"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.99729"
                        y3="-1.25058"
                        z3="1.68942"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.55813"
                        y3="-1.88703"
                        z3="3.21375"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.7579"
                        y3="-2.84379"
                        z3="-1.45845"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1379"
                        y3="-2.03875"
                        z3="-0.17582"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.01682"
                        y3="-1.22319"
                        z3="0.47438"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.49964"
                        y3="-3.70517"
                        z3="-1.17764"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.94062"
                        y3="-3.72496"
                        z3="-1.90043"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.51998"
                        y3="0.6127"
                        z3="-0.23501"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.49618"
                        y3="1.7993"
                        z3="-0.99333"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.50598"
                        y3="0.57102"
                        z3="0.78799"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.36592"
                        y3="2.9146"
                        z3="-0.78116"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.38615"
                        y3="1.67946"
                        z3="1.0448"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.31554"
                        y3="2.85754"
                        z3="0.2571"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.16859"
                        y3="-0.82705"
                        z3="0.51246"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.99507"
                        y3="3.90156"
                        z3="-1.78691"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.34754"
                        y3="1.52289"
                        z3="2.11858"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.96921"
                        y3="3.35581"
                        z3="-2.52494"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.23975"
                        y3="0.03021"
                        z3="-0.02636"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.43592"
                        y3="0.3682"
                        z3="2.86172"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.57106"
                        y3="-0.78357"
                        z3="2.61654"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.29467"
                        y3="0.55461"
                        z3="0.67686"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.31227"
                        y3="1.42517"
                        z3="-0.03483"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.54836"
                        y3="0.3295"
                        z3="2.15215"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.4871"
                        y3="-2.7416"
                        z3="0.60661"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.72509"
                        y3="-1.88202"
                        z3="0.95223"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.4345"
                        y3="-0.5360"
                        z3="1.23102"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.35633"
                        y3="-4.38546"
                        z3="-0.31654"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.38488"
                        y3="-3.07401"
                        z3="-0.98613"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.70983"
                        y3="-4.31661"
                        z3="-2.07163"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.68686"
                        y3="-4.20479"
                        z3="-2.86077"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.15636"
                        y3="-4.51214"
                        z3="-1.15501"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.83975"
                        y3="-3.10577"
                        z3="-2.04989"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.01097"
                        y3="-1.16328"
                        z3="-2.26421"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.99534"
                        y3="3.69065"
                        z3="0.46072"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.43967"
                        y3="4.88317"
                        z3="-1.93628"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.02258"
                        y3="2.35989"
                        z3="2.33286"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.38015"
                        y3="3.70512"
                        z3="-3.36838"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.14194"
                        y3="0.2431"
                        z3="-1.09649"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.1609"
                        y3="0.25095"
                        z3="3.67077"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.33343"
                        y3="1.0172"
                        z3="0.0981"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.10881"
                        y3="1.51259"
                        z3="-1.11496"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.32318"
                        y3="2.44318"
                        z3="0.40224"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.7221"
                        y3="-0.20656"
                        z3="2.63948"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.47756"
                        y3="-0.26026"
                        z3="2.28609"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.7180"
                        y3="1.29819"
                        z3="2.66127"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a38" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
               </bondArray>
               <formula concise="C21H22O7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.22049999999973</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/C21H22O7/c1-12(2)9-17(23)27-15(21(3,4)24)11-26-20-18-14(7-8-25-18)10-13-5-6-16(22)28-19(13)20/h5-10,15,24H,11H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,11,12,21,24,20,22,23,18,10,26,17,16,9,25,19,14,15,13,8,7,6,3,4,2,1,5/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:50OOOOOO1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s1s8;s2s9;s8;s8;s2;s4s13;s5s13;s14;s15;s16s17;s1s6;s16;s17;s4s20;s19;s21;s5s7s24;s23;s26;s26;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;s18;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;/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-8963.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=000183914.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">000183914</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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 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="50">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 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="50">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 16 16 17 17 18 19 20 20 21 21 22 23 23 24 24 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">9 19 10 13 8 38 14 22 15 25 19 25 9 11 12 10 29 30 31 32 33 34 35 36 37 14 15 16 17 18 20 18 21 39 23 22 40 24 41 42 26 43 25 44 27 28 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4888 1.4114 1.4973 1.3904 1.4737 0.9953 1.4019 1.4222 1.4018 1.4636 1.2625 1.2548 1.5613 1.5499 1.5397 1.5312 1.1082 1.1013 1.1042 1.1067 1.1039 1.1033 1.1031 1.1054 1.1019 1.4084 1.4214 1.4302 1.4385 1.4082 1.4571 1.4189 1.4498 1.0944 1.474 1.3766 1.0879 1.376 1.0964 1.0865 1.372 1.0955 1.461 1.0927 1.5165 1.5138 1.1076 1.1026 1.1079 1.0989 1.1087 1.1074</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">9 10 8 14 15 3 3 3 9 9 11 1 1 1 8 8 10 2 2 2 9 9 30 8 8 8 32 32 33 8 8 8 35 35 36 2 2 14 4 4 13 5 5 13 14 14 18 15 15 18 16 16 17 1 1 6 16 16 22 17 17 24 4 4 20 19 19 26 21 21 25 5 5 7 23 23 27 26 26 26 45 45 46 26 26 26 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">19 13 38 22 25 9 11 12 11 12 12 8 10 29 10 29 29 9 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 15 15 13 16 16 13 17 17 18 20 20 18 21 21 17 39 39 6 23 23 22 40 40 24 41 41 20 42 42 26 43 43 25 44 44 7 24 24 27 28 28 45 46 47 46 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">116.2199 119.6599 107.9149 105.3933 122.5138 111.4095 109.7089 105.0272 109.5851 110.118 110.9282 107.2938 110.0899 107.9125 116.4402 109.2493 105.5865 108.3504 108.8555 109.0969 111.0291 110.2125 109.2578 112.1802 111.3644 108.4071 108.6813 108.3291 107.7375 108.792 111.3403 110.1295 108.7965 108.3035 109.4138 118.5778 126.2034 115.0826 125.0998 110.3666 124.5325 117.053 120.9125 122.0272 119.2014 105.7264 135.0715 120.6774 117.0496 122.2655 118.4575 121.6834 119.8578 121.8956 108.7223 129.3821 106.9298 127.0074 126.0626 122.2241 118.0718 119.7039 111.5836 114.5637 133.8526 126.4201 113.9061 119.6738 122.2 122.178 115.6215 116.6347 115.0871 128.2782 119.657 124.8576 115.4847 110.5392 112.4216 110.4219 108.4751 106.3803 108.3868 112.2552 109.7129 110.099 108.4884 109.7557 106.343</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="121">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">19 19 19 9 9 13 13 13 10 10 38 38 38 22 22 14 14 25 25 15 15 3 3 3 11 11 11 12 12 12 3 3 3 9 9 9 12 12 12 3 3 3 9 9 9 11 11 11 1 1 1 8 8 8 29 29 29 2 2 15 15 2 2 14 14 4 4 13 13 5 5 13 13 14 14 20 20 14 14 18 18 15 15 21 21 15 15 18 18 1 1 6 6 16 16 40 40 17 17 41 41 19 19 43 43 21 21 44 44 23 23 23 28 28 28 23 23 23 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">9 9 9 19 19 10 10 10 13 13 8 8 8 14 14 22 22 15 15 25 25 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">8 10 29 6 23 9 30 31 14 15 9 11 12 13 16 20 42 13 17 7 24 1 10 29 1 10 29 1 10 29 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 2 30 31 2 30 31 2 30 31 4 16 4 16 5 17 5 17 18 20 18 20 18 21 18 21 17 39 17 39 22 40 22 40 16 39 16 39 24 41 24 41 26 43 26 43 4 42 4 42 25 44 25 44 27 28 27 28 5 7 5 7 45 46 47 45 46 47 48 49 50 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">150.9136 -81.4655 33.2994 1.2209 -178.7721 166.212 -72.9386 46.2086 -140.6224 43.8436 40.8298 -80.6981 160.0251 -179.5938 0.0382 -0.1507 179.7822 -179.7179 1.2422 179.6831 -0.377 53.8034 -70.0184 170.5422 175.4032 51.5814 -67.8579 -62.3142 173.864 54.4246 179.212 57.1456 -61.2109 56.5956 -65.4708 176.1727 -65.2023 172.7313 54.3747 54.3209 174.2116 -64.2363 174.3774 -65.7319 55.8201 -64.1368 55.7538 177.3059 -73.6119 166.8955 45.6916 48.7583 -70.7343 168.0618 170.1554 50.6627 -70.5411 2.8478 -176.7334 178.8697 -0.7115 -1.7671 177.2613 -177.437 1.5914 179.8184 0.0777 -0.5471 179.7122 177.7311 -1.2949 -1.2603 179.7137 0.9327 -179.4822 -179.4208 0.1644 -0.1663 -179.9869 -179.8458 0.3336 -0.0755 -179.6684 178.8986 -0.6944 0.5471 -179.6274 -178.4622 1.3633 -179.833 0.1211 0.1747 -179.8712 0.1997 -179.7156 -179.9775 0.1072 0.2924 179.9913 -179.5304 0.1686 179.846 -0.4726 -0.1057 179.5757 -0.3887 179.5429 179.8939 -0.1745 124.0797 2.7025 -118.4782 -55.6307 -177.0079 61.8114 7.0243 -113.679 129.6157 -173.2824 66.0143 -50.691</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">272</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 22578 NPrTT= 116094 LenC2= 18472 LenP2D= 55409.</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= 324 RedAO= T EigKep= 2.53D-04 NBF= 324</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 272</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="144">0.00104 0.00233 0.00241 0.00352 0.00466 0.00534 0.00554 0.00559 0.01031 0.01088 0.01112 0.01177 0.01353 0.01427 0.01573 0.01593 0.01615 0.01632 0.01686 0.01739 0.01812 0.01824 0.01831 0.01865 0.01873 0.01895 0.01924 0.01946 0.02074 0.02113 0.02196 0.02449 0.04096 0.04617 0.04822 0.05043 0.05298 0.05450 0.05713 0.05749 0.05756 0.05923 0.06123 0.06700 0.06912 0.06957 0.07259 0.07412 0.07756 0.11159 0.13170 0.15893 0.15902 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16011 0.16014 0.16029 0.16066 0.16117 0.16926 0.17983 0.21049 0.22016 0.22483 0.22694 0.23318 0.23640 0.24742 0.24835 0.24925 0.24990 0.24997 0.25000 0.25014 0.25051 0.25079 0.25420 0.25548 0.26062 0.27700 0.28253 0.28646 0.29842 0.30707 0.30975 0.32739 0.32775 0.32821 0.32850 0.32878 0.32956 0.33090 0.33192 0.33288 0.33331 0.33339 0.33397 0.33478 0.33513 0.33654 0.33808 0.34081 0.34187 0.34312 0.34500 0.34607 0.34970 0.35056 0.35226 0.35276 0.35803 0.35915 0.36096 0.36974 0.37168 0.38370 0.39171 0.41040 0.41473 0.43093 0.43461 0.43614 0.43959 0.44046 0.44665 0.48249 0.48559 0.48914 0.50621 0.54562 0.78637 0.90047</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.60367229D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00193288 0.00000196 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000077 0.00000015 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="262">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 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 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</array>
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                     </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">0.000227 0.000028 0.009663 0.001933</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">-5.427034e-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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 16 16 17 17 18 19 20 20 21 21 22 23 23 24 24 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">9 19 10 13 8 38 14 22 15 25 19 25 9 11 12 10 29 30 31 32 33 34 35 36 37 14 15 16 17 18 20 18 21 39 23 22 40 24 41 42 26 43 25 44 27 28 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4889 1.4131 1.4954 1.3876 1.4728 0.9949 1.4022 1.4223 1.4028 1.4608 1.2618 1.244 1.5619 1.5499 1.5397 1.5321 1.1083 1.1017 1.1028 1.1069 1.104 1.1033 1.1031 1.1054 1.102 1.4083 1.421 1.4284 1.439 1.4088 1.4575 1.419 1.4498 1.0943 1.474 1.3767 1.0879 1.3761 1.0964 1.0865 1.3721 1.0955 1.4603 1.0926 1.5166 1.5137 1.1077 1.1026 1.1078 1.0988 1.1084 1.1078</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">9 10 8 14 15 3 3 3 9 9 11 1 1 1 8 8 10 2 2 2 9 9 30 8 8 8 32 32 33 8 8 8 35 35 36 2 2 14 4 4 13 5 5 13 14 14 18 15 15 18 16 16 17 1 1 6 16 16 22 17 17 24 4 4 20 19 19 26 21 21 25 5 5 7 23 23 27 26 26 26 45 45 46 26 26 26 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">19 13 38 22 25 9 11 12 11 12 12 8 10 29 10 29 29 9 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 15 15 13 16 16 13 17 17 18 20 20 18 21 21 17 39 39 6 23 23 22 40 40 24 41 41 20 42 42 26 43 43 25 44 44 7 24 24 27 28 28 45 46 47 46 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">116.1337 120.8188 108.1863 105.3441 122.4349 111.6223 109.7166 104.906 109.568 109.9966 110.9667 107.3785 109.6855 107.9347 116.7584 109.16 105.6375 108.3458 108.4865 109.7458 111.1276 110.2187 108.8888 112.2083 111.276 108.3909 108.818 108.2943 107.7094 108.8281 111.4108 110.0806 108.825 108.2491 109.3798 117.8205 127.0474 115.0213 124.7731 110.4816 124.7449 117.1176 120.9726 121.9021 119.1057 105.6591 135.2345 120.8271 116.9589 122.2086 118.3727 121.7459 119.8802 121.8614 108.7239 129.4147 106.9825 127.001 126.0164 122.223 118.0527 119.7242 111.5324 114.5777 133.8899 126.4038 113.9262 119.6698 122.1871 122.192 115.6195 116.6437 115.2046 128.1512 119.6476 124.8895 115.4627 110.5049 112.4311 110.4475 108.4378 106.3712 108.4316 112.2994 109.7913 109.9708 108.852 109.456 106.2849</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">19 19 19 9 9 13 13 13 10 10 38 38 38 22 22 14 14 25 25 15 15 3 3 3 11 11 11 12 12 12 3 3 3 9 9 9 12 12 12 3 3 3 9 9 9 11 11 11 1 1 1 8 8 8 29 29 29 2 2 15 15 2 2 14 14 4 4 13 13 5 5 13 13 14 14 20 20 14 14 18 18 15 15 21 21 15 15 18 18 1 1 6 6 16 16 40 40 17 17 41 41 19 19 43 43 21 21 44 44 23 23 23 28 28 28 23 23 23 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">9 9 9 19 19 10 10 10 13 13 8 8 8 14 14 22 22 15 15 25 25 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">8 10 29 6 23 9 30 31 14 15 9 11 12 13 16 20 42 13 17 7 24 1 10 29 1 10 29 1 10 29 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 2 30 31 2 30 31 2 30 31 4 16 4 16 5 17 5 17 18 20 18 20 18 21 18 21 17 39 17 39 22 40 22 40 16 39 16 39 24 41 24 41 26 43 26 43 4 42 4 42 25 44 25 44 27 28 27 28 5 7 5 7 45 46 47 45 46 47 48 49 50 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">148.1661 -84.026 30.6004 1.1657 -178.8491 154.951 -84.3001 34.5606 -149.1259 34.911 41.846 -79.8067 160.9352 -179.821 -0.0145 -0.0995 179.8399 -179.6434 1.3431 180.0098 -0.207 53.0338 -70.5467 169.7984 174.7723 51.1919 -68.4631 -62.9872 173.4323 53.7774 179.4455 57.246 -61.0141 56.5699 -65.6296 176.1103 -65.0894 172.711 54.4509 54.4734 174.4663 -64.0107 174.6488 -65.3582 56.1647 -63.943 56.05 177.5729 -75.2445 165.6595 44.8509 47.1442 -71.9518 167.2397 168.6668 49.5708 -71.2377 2.2929 -177.4866 178.7378 -1.0417 -1.0969 177.9067 -177.157 1.8467 179.8581 0.1134 -0.3353 179.92 177.6258 -1.5466 -1.3399 179.4876 0.9255 -179.4803 -179.4236 0.1706 -0.1698 179.9639 -179.853 0.2806 -0.1284 -179.7304 178.9998 -0.6021 0.6763 -179.4835 -178.4839 1.3564 -179.9368 0.1594 0.047 -179.8568 0.17 -179.7535 -179.9619 0.1145 0.4425 -180.0074 -179.3952 0.1549 -179.9913 -0.1543 -0.0925 179.7445 -0.6829 179.0707 179.7394 -0.507 122.2816 0.9701 -120.2927 -57.5703 -178.8818 59.8554 2.8954 -118.3529 125.0411 -177.2615 61.4902</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.276666"
                                 y3="-1.148715"
                                 z3="-0.533098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.663182"
                                 y3="-0.422339"
                                 z3="-0.592461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.501664"
                                 y3="-1.94758"
                                 z3="-2.599847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.628104"
                                 y3="2.054324"
                                 z3="-2.064178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.602969"
                                 y3="-0.612998"
                                 z3="1.532144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.997287"
                                 y3="-1.250582"
                                 z3="1.689415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.558131"
                                 y3="-1.887025"
                                 z3="3.213748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.757897"
                                 y3="-2.843793"
                                 z3="-1.458447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.137905"
                                 y3="-2.038745"
                                 z3="-0.175821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.01682"
                                 y3="-1.22319"
                                 z3="0.47438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.49964"
                                 y3="-3.705173"
                                 z3="-1.177641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.940621"
                                 y3="-3.724962"
                                 z3="-1.900427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.519977"
                                 y3="0.612698"
                                 z3="-0.235013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.496182"
                                 y3="1.799297"
                                 z3="-0.993333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.505981"
                                 y3="0.571017"
                                 z3="0.787988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.365915"
                                 y3="2.914601"
                                 z3="-0.781161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.386152"
                                 y3="1.679459"
                                 z3="1.044801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.315542"
                                 y3="2.857537"
                                 z3="0.257096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.16859"
                                 y3="-0.82705"
                                 z3="0.512456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.995069"
                                 y3="3.901555"
                                 z3="-1.786912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.347541"
                                 y3="1.522888"
                                 z3="2.118585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.969209"
                                 y3="3.355808"
                                 z3="-2.524942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.239748"
                                 y3="0.03021"
                                 z3="-0.026359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.435921"
                                 y3="0.368198"
                                 z3="2.861718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.57106"
                                 y3="-0.783566"
                                 z3="2.616536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.294671"
                                 y3="0.554613"
                                 z3="0.67686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.312272"
                                 y3="1.425173"
                                 z3="-0.034833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.548363"
                                 y3="0.329499"
                                 z3="2.15215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.487099"
                                 y3="-2.7416"
                                 z3="0.606607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.725086"
                                 y3="-1.882017"
                                 z3="0.952227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.434495"
                                 y3="-0.535999"
                                 z3="1.231018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.356329"
                                 y3="-4.385455"
                                 z3="-0.316544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.384877"
                                 y3="-3.074005"
                                 z3="-0.986133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.709826"
                                 y3="-4.316611"
                                 z3="-2.071626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.68686"
                                 y3="-4.204794"
                                 z3="-2.860768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.156364"
                                 y3="-4.512144"
                                 z3="-1.155007">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.839752"
                                 y3="-3.105766"
                                 z3="-2.04989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.010972"
                                 y3="-1.16328"
                                 z3="-2.264211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.995338"
                                 y3="3.690647"
                                 z3="0.460718">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.439671"
                                 y3="4.883169"
                                 z3="-1.93628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.02258"
                                 y3="2.359889"
                                 z3="2.33286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.380146"
                                 y3="3.705115"
                                 z3="-3.368379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.141945"
                                 y3="0.243096"
                                 z3="-1.09649">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.160897"
                                 y3="0.250954"
                                 z3="3.670768">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.333425"
                                 y3="1.017196"
                                 z3="0.098103">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.108813"
                                 y3="1.51259"
                                 z3="-1.114963">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.323182"
                                 y3="2.443183"
                                 z3="0.402243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.722096"
                                 y3="-0.206558"
                                 z3="2.639482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.477561"
                                 y3="-0.260263"
                                 z3="2.286093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.718004"
                                 y3="1.298191"
                                 z3="2.66127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                        </bondArray>
                        <formula concise="C21H22O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">364.22049999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H22O7/c1-12(2)9-17(23)27-15(21(3,4)24)11-26-20-18-14(7-8-25-18)10-13-5-6-16(22)28-19(13)20/h5-10,15,24H,11H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,11,12,21,24,20,22,23,18,10,26,17,16,9,25,19,14,15,13,8,7,6,3,4,2,1,5/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:50OOOOOO1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s1s8;s2s9;s8;s8;s2;s4s13;s5s13;s14;s15;s16s17;s1s6;s16;s17;s4s20;s19;s21;s5s7s24;s23;s26;s26;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;s18;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2043365 0.1060607 0.0952095</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-133.6121 -148.4958 -176.3673</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.9390 -0.8493 1.5267</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.2130 4.3293 -23.5422 12.9390 -0.8493 1.5267</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-91.8154 58.9252 -60.3137 17.3012 121.1993 20.3263 2.0132 80.8531 -64.9770 33.8737</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8431.6366 -4033.3147 -2934.5266 -592.9797 -334.8284 -453.7774 -42.9810 -452.1446 36.5860 -2251.7342 -2040.6541 -1184.4392 233.3649 -223.7530 -143.4992</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.179623"
                                 y3="-1.12224"
                                 z3="-0.52755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.80943"
                                 y3="-0.588394"
                                 z3="-0.663493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.565089"
                                 y3="-1.824033"
                                 z3="-2.753194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.978903"
                                 y3="1.660593"
                                 z3="-2.417324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.352137"
                                 y3="-0.428817"
                                 z3="1.786958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.875353"
                                 y3="-1.485366"
                                 z3="1.675936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.035158"
                                 y3="-1.423587"
                                 z3="3.750512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.811648"
                                 y3="-2.806476"
                                 z3="-1.684012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.085497"
                                 y3="-2.109092"
                                 z3="-0.313558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.105871"
                                 y3="-1.42074"
                                 z3="0.36038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.409465"
                                 y3="-3.751679"
                                 z3="-1.550645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.061493"
                                 y3="-3.581948"
                                 z3="-2.139216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.566251"
                                 y3="0.512097"
                                 z3="-0.287103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.646074"
                                 y3="1.593381"
                                 z3="-1.185906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.350803"
                                 y3="0.64958"
                                 z3="0.889729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.421858"
                                 y3="2.773697"
                                 z3="-0.972675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.131364"
                                 y3="1.83018"
                                 z3="1.149699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.167141"
                                 y3="2.898366"
                                 z3="0.2163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.039911"
                                 y3="-0.898783"
                                 z3="0.570979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.205198"
                                 y3="3.604924"
                                 z3="-2.150157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.882896"
                                 y3="1.861495"
                                 z3="2.389093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.350954"
                                 y3="2.913148"
                                 z3="-2.979069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.070332"
                                 y3="0.07761"
                                 z3="0.174063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.872506"
                                 y3="0.812947"
                                 z3="3.280195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.111019"
                                 y3="-0.408695"
                                 z3="3.035046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.087121"
                                 y3="0.554382"
                                 z3="0.962466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.067778"
                                 y3="1.561993"
                                 z3="0.394051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.3307"
                                 y3="0.14897"
                                 z3="2.400366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.444597"
                                 y3="-2.864434"
                                 z3="0.413607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.818438"
                                 y3="-2.16038"
                                 z3="0.758918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.242298"
                                 y3="-0.779073"
                                 z3="1.186906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.271578"
                                 y3="-4.502814"
                                 z3="-0.749395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.335324"
                                 y3="-3.184336"
                                 z3="-1.351401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.542326"
                                 y3="-4.285736"
                                 z3="-2.506854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.881559"
                                 y3="-3.985484"
                                 z3="-3.149979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.287369"
                                 y3="-4.420522"
                                 z3="-1.455359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.929942"
                                 y3="-2.905246"
                                 z3="-2.187354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.01771"
                                 y3="-1.105817"
                                 z3="-2.386597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.769491"
                                 y3="3.787182"
                                 z3="0.427754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.6337"
                                 y3="4.585258"
                                 z3="-2.347404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.477087"
                                 y3="2.756239"
                                 z3="2.609345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.912908"
                                 y3="3.120268"
                                 z3="-3.951487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.976133"
                                 y3="0.42746"
                                 z3="-0.859777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.439198"
                                 y3="0.837039"
                                 z3="4.214087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.103938"
                                 y3="1.176485"
                                 z3="0.463043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.856157"
                                 y3="1.806556"
                                 z3="-0.660032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.043769"
                                 y3="2.500067"
                                 z3="0.982903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.564194"
                                 y3="-0.544127"
                                 z3="2.77369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.324478"
                                 y3="-0.333424"
                                 z3="2.491088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.361609"
                                 y3="1.048023"
                                 z3="3.046929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                        </bondArray>
                        <formula concise="C21H22O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">364.22049999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H22O7/c1-12(2)9-17(23)27-15(21(3,4)24)11-26-20-18-14(7-8-25-18)10-13-5-6-16(22)28-19(13)20/h5-10,15,24H,11H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,11,12,21,24,20,22,23,18,10,26,17,16,9,25,19,14,15,13,8,7,6,3,4,2,1,5/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:50OOOOOO1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s1s8;s2s9;s8;s8;s2;s4s13;s5s13;s14;s15;s16s17;s1s6;s16;s17;s4s20;s19;s21;s5s7s24;s23;s26;s26;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;s18;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 3.039394 0.000000 2.837733 2.789795 0.000000 4.614292 2.857024 3.826138 0.000000 5.135624 2.900021 5.574030 4.891564 0.000000 2.339070 4.455908 5.006916 6.442602 5.334349 0.000000 6.751782 5.013467 7.444483 7.196010 2.304697 6.264329 0.000000 2.458742 2.930741 1.472799 4.868112 5.264069 4.158541 6.800320 0.000000 1.488886 2.454736 2.510759 4.785196 4.364954 2.747855 5.828069 1.561884 0.000000 2.470021 1.495364 3.210479 4.239391 2.839850 3.259227 4.480371 2.634700 1.532116 0.000000 3.829367 3.309590 2.472186 5.510725 5.094603 5.131961 6.357400 1.549940 2.542320 3.029433 0.000000 2.943057 4.402422 2.388820 6.066761 6.696058 4.428702 8.082281 1.539701 2.540649 3.951742 2.545753 0.000000 4.093952 1.387634 4.010202 2.490354 2.409287 5.250831 4.712419 4.314937 3.728686 2.507549 4.595050 5.775123 0.000000 4.737509 2.394374 4.361691 1.402150 3.664114 6.173502 5.949780 5.064311 4.683031 3.721310 5.498355 6.437304 1.408330 0.000000 5.066833 2.514142 5.281295 3.720331 1.402841 5.699897 3.598672 5.345050 4.567969 3.099380 5.394006 6.822660 1.421041 2.386560 0.000000 6.045667 3.741546 5.764652 2.325539 4.228064 7.294875 6.348372 6.488442 6.047942 4.973342 6.853051 7.864824 2.513345 1.428444 2.825857 0.000000 6.303692 3.811632 6.499970 4.169592 2.473128 6.881164 4.166592 6.713854 5.953226 4.510556 6.771835 8.189862 2.500264 2.777987 1.438984 2.428598 0.000000 6.731008 4.300038 6.711817 3.640940 3.768468 7.606536 5.584564 7.210212 6.590927 5.295924 7.412825 8.653411 2.917283 2.445979 2.485348 1.408776 1.418991 0.000000 1.413079 4.054343 4.246288 5.624165 5.547401 1.261780 6.876868 3.699924 2.463126 3.195737 4.953635 3.937236 4.893222 5.590705 5.617725 6.760244 6.772503 7.285029 0.000000 6.648729 4.662859 6.124681 2.314217 5.638576 8.146290 7.796965 7.101035 6.844834 5.997272 7.596294 8.357984 3.666716 2.299719 4.242189 1.457513 3.859604 2.650411 7.429612 0.000000 7.359593 4.976587 7.733744 5.619179 2.819808 7.575223 3.655665 7.772957 6.910486 5.399505 7.687260 9.245128 3.788105 4.225621 2.462546 3.777330 1.449786 2.511660 7.671371 5.143832 0.000000 5.895700 4.232722 5.114989 1.422277 5.906447 7.673178 8.181142 6.250449 6.185801 5.611126 6.880895 7.384877 3.613597 2.245955 4.592498 2.278574 4.624868 3.675478 6.812735 1.376729 6.027758 0.000000 2.346631 4.995712 4.946899 5.892019 6.641235 2.475175 8.095218 4.731745 3.732114 4.440769 6.140574 4.772741 5.672082 6.068309 6.486163 7.122669 7.475813 7.767848 1.473992 7.564801 8.446445 6.882794 0.000000 7.407573 5.186411 7.940258 6.446175 2.466426 7.306811 2.434016 7.725598 6.784922 5.263289 7.494363 9.159555 4.258513 5.050954 2.838414 4.902634 2.474484 3.772793 7.619146 6.329595 1.376090 7.067352 8.560224 0.000000 6.418110 4.359908 7.001477 6.209365 1.460832 6.232420 1.244047 6.588337 5.631630 4.148372 6.285101 7.974798 3.777676 4.895999 2.510031 5.163757 2.927031 4.345703 6.644228 6.619364 2.483306 7.092394 7.745548 1.460263 0.000000 3.672159 6.222459 6.317576 7.031596 7.549108 3.092172 8.812320 6.048048 4.973462 5.588450 7.420940 5.990333 6.769828 7.143594 7.438890 8.065661 8.319027 8.613006 2.540870 8.495419 9.176329 7.908747 1.372134 9.258166 8.510735 0.000000 4.813751 7.282757 7.186787 7.587441 8.763474 4.595781 10.151008 7.143442 6.229020 6.856512 8.600676 6.994847 7.735932 7.874056 8.482376 8.683898 9.234020 9.332804 3.905726 8.893182 10.153118 8.260820 2.498315 10.377868 9.752373 1.516596 0.000000 4.485304 6.901604 7.291295 8.081227 7.728912 3.037199 8.618782 6.770424 5.521410 6.015133 7.985928 6.724230 7.410957 7.976405 7.844624 8.852612 8.717635 9.194707 3.113223 9.457306 9.371404 9.012408 2.559306 9.268978 8.483892 1.513686 2.562268 0.000000 2.112174 3.379519 3.447405 5.862030 4.715243 2.354223 5.768811 2.191801 1.108271 2.119207 2.843068 2.722552 4.577899 5.655334 5.194233 6.975655 6.597019 7.383558 2.536450 7.857893 7.390475 7.259877 3.950631 7.071919 5.801400 5.025687 6.400581 5.303735 0.000000 3.423610 2.120018 3.789751 4.971328 2.531286 3.865315 3.795569 3.007080 2.185820 1.101660 2.834356 4.325972 2.965724 4.307905 3.203300 5.469413 4.628921 5.603727 4.063719 6.604889 5.312612 6.324303 5.408394 4.952256 3.674927 6.502846 7.836400 6.770476 2.395050 0.000000 2.609665 2.136929 4.089074 4.520373 2.685858 2.769654 4.210604 3.560435 2.175162 1.102770 4.093332 4.714729 2.666583 3.850288 2.975489 4.937983 4.265111 5.107828 2.867113 6.028735 5.043319 5.790189 4.051370 4.883440 3.846756 5.029989 6.328146 5.312776 2.528290 1.793417 0.000000 4.181613 3.952133 3.448347 6.424164 5.230608 4.989028 6.112952 2.219111 2.785949 3.279976 1.106896 2.867545 5.199926 6.264454 5.792847 7.590861 7.203593 8.005893 5.069358 8.452009 7.962170 7.818759 6.378498 7.580342 6.256695 7.564480 8.847417 7.933827 2.642370 2.839201 4.228426 0.000000 4.157623 2.736549 2.725256 4.973587 4.298382 5.457204 5.658551 2.205198 2.844933 2.748095 1.103989 3.509574 3.853528 4.790672 4.555522 6.068125 5.884440 6.543126 5.297356 6.891208 6.778040 6.311011 6.495264 6.623235 5.486182 7.783303 8.965499 8.344014 3.308407 2.401896 3.836299 1.797875 0.000000 4.618913 4.140008 2.710542 5.963007 6.048806 6.084269 7.318520 2.167608 3.492583 4.076730 1.103270 2.722195 5.384693 6.125943 6.258172 7.464713 7.581420 8.118900 5.811792 8.071858 8.539212 7.259532 6.892221 8.400988 7.234797 8.194730 9.290030 8.845330 3.807500 3.906231 5.153269 1.791393 1.782414 0.000000 3.894117 4.996424 2.561719 6.371594 7.412651 5.525185 8.851790 2.164215 3.492827 4.780210 2.803805 1.103114 6.349148 6.886618 7.464312 8.303407 8.799919 9.176524 4.971421 8.678451 9.904413 7.620332 5.687593 9.873263 8.716294 6.913626 7.801223 7.732827 3.761227 5.089250 5.637093 3.265950 3.771612 2.525664 0.000000 3.427988 4.990233 3.375260 6.969496 6.926135 4.331959 8.025709 2.198905 2.844453 4.245374 2.780170 1.105390 6.367569 7.191078 7.260717 8.612002 8.672962 9.279668 4.132192 9.223540 9.608106 8.327172 5.105601 9.367963 8.087094 6.199529 7.314526 6.708855 2.573851 4.433656 4.942068 2.655818 3.829213 3.021752 1.796017 0.000000 2.548929 4.655412 2.661152 6.014885 7.058910 4.116314 8.546109 2.179514 2.747171 4.232123 3.503354 1.102020 5.958602 6.494649 7.070467 7.897316 8.384486 8.754078 3.412680 8.291765 9.491072 7.266814 3.971676 9.486430 8.366567 5.152069 6.038699 6.011576 2.995482 4.825526 4.809332 3.856123 4.355365 3.750264 1.786804 1.801327 0.000000 2.878298 1.965612 0.994929 2.928798 4.829745 5.001804 6.846172 2.018341 2.553648 2.766375 2.802298 3.242762 3.069772 3.373262 4.388514 4.778046 5.551603 5.720792 4.259010 5.199239 6.822888 4.275586 4.966847 7.117136 6.280824 6.327068 7.202942 7.286631 3.615552 3.412848 3.597817 3.779480 2.669827 3.225147 3.533052 4.143412 3.459234 0.000000 7.772193 5.394297 7.771277 4.517104 4.650912 8.573895 6.223511 8.301970 7.673754 6.367818 8.487536 9.741344 4.011417 3.453341 3.474283 2.191910 2.181345 1.094318 8.267209 3.020903 2.750997 4.268454 8.676871 4.122270 4.983668 9.443330 10.085854 9.997062 8.451681 6.647697 6.125475 9.074421 7.595567 9.175976 10.254212 10.372949 9.823939 6.777748 0.000000 7.684757 5.738483 7.174672 3.361087 6.504858 9.131780 8.570413 8.182190 7.923590 7.056488 8.665251 9.422921 4.687743 3.357948 5.103786 2.283969 4.479716 3.114923 8.413176 1.087922 5.604800 2.200089 8.462903 6.887296 7.357865 9.317418 9.611006 10.278796 8.930488 7.645133 7.038377 9.525037 7.940050 9.115581 9.720561 10.301298 9.332062 6.263647 3.102974 0.000000 8.318323 5.945565 8.669444 6.221345 3.916161 8.539370 4.566440 8.794739 7.947148 6.450777 8.729494 10.270076 4.679589 4.875531 3.451981 4.129787 2.190690 2.731817 8.603452 5.341779 1.096423 6.405287 9.282457 2.142882 3.473352 9.951606 10.841030 10.150576 8.454560 6.401792 6.065835 9.036664 7.800553 9.552343 10.911142 10.667033 10.484504 7.730521 2.514533 5.595779 0.000000 6.267852 4.957397 5.297781 2.118646 6.899068 8.199431 9.190830 6.575851 6.676403 6.313815 7.296654 7.553217 4.545011 3.243047 5.622208 3.357136 5.710339 4.743549 7.227050 2.269294 7.113950 1.086453 7.149168 8.147403 8.130001 8.168908 8.369104 9.389211 7.773579 7.076870 6.553048 8.293135 6.832782 7.554680 7.677445 8.563640 7.361147 4.594568 5.270920 2.771354 7.475320 0.000000 2.395703 4.896131 4.504384 5.338441 6.912700 3.361615 8.592982 4.599095 3.884356 4.644069 6.097210 4.623653 5.572534 5.751082 6.568123 6.815560 7.518120 7.634768 2.163907 7.068961 8.624149 6.248832 1.095487 8.881954 8.129977 2.137984 2.689652 3.541319 4.343587 5.683749 4.425625 6.508674 6.441921 6.733762 5.395029 5.168130 3.736831 4.542345 8.540501 7.949227 9.429472 6.380643 0.000000 8.374407 6.244827 8.981492 7.525125 3.442263 8.083220 2.701233 8.696790 7.726676 6.223050 8.398049 10.106972 5.349778 6.126461 3.930381 5.892606 3.476671 4.674345 8.498376 7.290786 2.165546 8.098703 9.450430 1.092646 2.169343 10.069941 11.203338 9.960619 7.922349 5.833748 5.804485 8.397574 7.535261 9.305885 10.836889 10.248477 10.454060 8.178831 4.846460 7.769308 2.501992 9.182836 9.835124 0.000000 5.523973 8.185675 7.880598 8.594369 9.682308 5.141739 10.971284 7.750273 6.900706 7.664036 9.208309 7.405450 8.727903 8.913784 9.479020 9.764893 10.279115 10.417333 4.564504 9.969259 11.175393 9.292433 3.239413 11.338025 10.652386 2.168867 1.107702 2.820174 6.954107 8.601526 7.171491 9.387368 9.671097 9.855024 8.183709 7.629291 6.411503 8.002951 11.182505 10.692985 11.883702 9.356077 3.477650 12.142057 0.000000 4.702371 7.082786 6.749660 7.058855 8.852161 5.017837 10.437538 6.911995 6.181548 6.855833 8.422897 6.754512 7.543662 7.523660 8.431759 8.340182 9.167945 9.131261 4.094568 8.392857 10.205358 7.651466 2.621858 10.543222 9.948427 2.189031 1.102582 3.519905 6.514039 7.893049 6.450742 8.795753 8.780911 9.025927 7.452851 7.221169 5.752958 6.779769 9.887328 9.090989 10.879644 7.640665 2.340148 11.432032 1.793110 0.000000 5.507649 7.695165 7.916578 7.847559 8.928388 5.138369 10.270426 7.914981 6.892722 7.319722 9.335279 7.911830 7.967267 8.041113 8.596618 8.692870 9.201067 9.251335 4.554671 8.892819 10.046085 8.399392 3.227534 10.317773 9.822543 2.168244 1.107839 2.836429 7.089031 8.298183 6.667192 9.587743 9.602731 10.079791 8.744546 8.243192 6.997418 7.816487 9.912867 9.525620 10.648913 8.551503 3.459233 11.094991 1.773720 1.793151 0.000000 4.113220 6.379031 6.940999 7.907803 6.987315 2.223327 7.712184 6.250675 4.907296 5.329355 7.329772 6.295119 6.932995 7.669079 7.265772 8.593493 8.215613 8.841072 2.702065 9.342567 8.791374 8.946282 2.718183 8.560146 7.680856 2.181905 3.515563 1.098765 4.548154 5.970286 4.609976 7.174122 7.667556 8.243806 7.357264 6.172133 5.732157 6.923721 9.680597 10.214983 9.626224 9.415649 3.806820 9.221900 3.840559 4.357216 3.829253 0.000000 5.187892 7.804424 7.930635 9.022638 8.705662 3.726648 9.506702 7.344300 6.202093 6.860871 8.565399 7.082772 8.408142 8.986799 8.876438 9.907080 9.792520 10.281535 3.846404 10.478889 10.441195 9.968706 3.258639 10.291518 9.451464 2.157762 2.838321 1.108391 5.876663 7.573601 6.236378 8.449408 9.031334 9.367667 8.055973 6.969724 6.326528 8.038143 11.096168 11.307228 11.235382 10.286618 4.161966 10.963368 2.645817 3.837759 3.222126 1.795232 0.000000 5.254710 7.384228 8.055851 8.392580 7.954273 3.805148 8.781206 7.611906 6.288512 6.573102 8.802279 7.695680 7.707024 8.204994 8.018327 8.928467 8.737382 9.174738 3.912884 9.529114 9.303513 9.211397 3.295824 9.240051 8.596953 2.159632 2.792955 1.107833 6.130635 7.329518 5.745025 8.772495 9.061296 9.703089 8.709111 7.721822 6.995645 7.943507 9.886357 10.273063 9.995470 9.625050 4.191300 9.872315 3.119083 3.815955 2.614188 1.801519 1.773266 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1923853 0.1065425 0.1034664</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= 307 310 311 311 311 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 22578 NPrTT= 116094 LenC2= 18555 LenP2D= 55660.</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= 324 RedAO= T EigKep= 2.55D-04 NBF= 324</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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= 307 308 309 311 311 MxSgAt= 50 MxSgA2= 50.</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">-1337.75643323385</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1337.03752513646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.718908097390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1337.94934699341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.911821856951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.19951529858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.250168305169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.22683699153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027321692943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.29609876497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069261773442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.29897713257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002878367607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.29950750355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000530370975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.29970462896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000197125407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.29972826205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023633097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.29998823736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000259975304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.29999595652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007719163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.29998659393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009362589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.29999951387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012919942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.29999999402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000480148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30000000390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30000000497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30000000512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30000000509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-1338.30000001</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">1.332020445035e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.357474944939e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.071806844711e+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=      337466 IEndB=      337466 NGot=   939524096 MDV=   939308571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939308571 LenY=   939203154</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">1.04489049e-01 2.85745428e+00 -1.37509724e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">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 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">0.000029849 0.000035982 0.000021308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000243325 -0.000034406 0.000048427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023560 0.000015109 -0.000008760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000016069 -0.000049820 0.000018962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000804425 -0.000943499 0.001325383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005060 0.000020267 -0.000074281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012621 0.012290957 -0.006806824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000015466 0.000009607 -0.000016266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000069040 0.000048435 0.000032019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000040457 -0.000005678 0.000002824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001260 0.000000115 -0.000002295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001666 -0.000011064 0.000011109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000272904 -0.000006648 -0.000097023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000034795 -0.000091659 -0.000067914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000099005 0.000093818 0.000225461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000026436 0.000062584 0.000039558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000147595 0.000036270 0.000136133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000016781 0.000032497 -0.000020464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000021622 -0.000032571 0.000062560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000022532 0.000011247 0.000006613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000257619 0.000239578 -0.000407609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023149 -0.000015987 0.000027735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000047232 0.000047953 0.000015620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000475077 -0.001637533 0.000429137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000386536 -0.009893759 0.005081758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000023914 -0.000016474 0.000003992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000033697 -0.000051280 -0.000010576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012521 0.000008038 0.000002781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008509 -0.000007359 -0.000010372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000044197 -0.000105381 -0.000052694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000131143 -0.000006497 0.000072108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002989 0.000006232 -0.000005075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003002 -0.000004828 -0.000008384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002297 -0.000000118 -0.000000014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001747 0.000002381 -0.000000427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002794 0.000006192 -0.000001564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001222 0.000002147 -0.000005474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035456 -0.000007122 -0.000015620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001932 -0.000004612 0.000001179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001819 -0.000000120 0.000006218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010346 -0.000037960 0.000008589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002345 0.000000678 0.000004262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001416 0.000000945 0.000000184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006154 -0.000021985 0.000012433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002661 -0.000005042 -0.000007449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006121 0.000011526 0.000003243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008465 -0.000002648 0.000010814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000021988 -0.000044064 -0.000008502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000031043 0.000052533 0.000002551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000059883 0.000003024 0.000014624</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.012290957</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.001479436</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.29979784923</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30019674260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000398893369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30019186360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004879005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30020058374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008720147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30037216989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171586147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30037909678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006926895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30037313207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005964714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30038132793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008195856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30038165962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000331694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30038166231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30038166267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30038166276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30038166276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1338.30038166</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.332059706489e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.372077436027e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.079087926749e+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=      337466 IEndB=      337466 NGot=   939524096 MDV=   939308571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939308571 LenY=   939203154</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="324">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="324">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="324">-18.847883 -18.832869 -18.814824 -18.795514 -18.767882 -18.752471 -18.725036 -10.042555 -10.022244 -10.000351 -9.999645 -9.988028 -9.980522 -9.963011 -9.960918 -9.955506 -9.955012 -9.952396 -9.945409 -9.940975 -9.940105 -9.938542 -9.933186 -9.908661 -9.901928 -9.889209 -9.877125 -9.869195 -1.037900 -1.024237 -0.998692 -0.986675 -0.956116 -0.921968 -0.897820 -0.815773 -0.770088 -0.756357 -0.750909 -0.728730 -0.707812 -0.694148 -0.674843 -0.656574 -0.632580 -0.623222 -0.613765 -0.608441 -0.593758 -0.580243 -0.556524 -0.534726 -0.516970 -0.509185 -0.505225 -0.488060 -0.476688 -0.468495 -0.447443 -0.446166 -0.441121 -0.439004 -0.430654 -0.417121 -0.413702 -0.413210 -0.409130 -0.404792 -0.402024 -0.395658 -0.389934 -0.382429 -0.380594 -0.376671 -0.367015 -0.364602 -0.355510 -0.354781 -0.347673 -0.344780 -0.340431 -0.337047 -0.328388 -0.326848 -0.325504 -0.320752 -0.318808 -0.315222 -0.305041 -0.297621 -0.297466 -0.292416 -0.289904 -0.255941 -0.252113 -0.243685 -0.238534 -0.230526 -0.224018 -0.221264 -0.205634 -0.193466 -0.113016 -0.079900 -0.071574 -0.044965 -0.016130 0.000027 0.031464 0.033792 0.051716 0.059347 0.065333 0.075215 0.080134 0.089319 0.093327 0.098483 0.100592 0.104592 0.109067 0.111715 0.114985 0.122237 0.124188 0.124494 0.133334 0.138991 0.142279 0.145375 0.149922 0.152064 0.156747 0.158744 0.159875 0.170601 0.174146 0.179295 0.179562 0.185295 0.187534 0.195222 0.197512 0.203484 0.208430 0.209944 0.213805 0.220907 0.222770 0.226772 0.229462 0.232086 0.234455 0.237494 0.242684 0.253304 0.256909 0.261872 0.266845 0.272330 0.277602 0.280773 0.284559 0.290974 0.291779 0.295497 0.301186 0.305461 0.312997 0.314993 0.322637 0.323818 0.328851 0.330338 0.333706 0.342170 0.343207 0.350762 0.352141 0.355689 0.360860 0.361817 0.365616 0.371891 0.375302 0.380508 0.383230 0.390731 0.393701 0.399711 0.401896 0.407735 0.423603 0.424480 0.425986 0.439424 0.446759 0.452411 0.457295 0.462475 0.465624 0.468934 0.475260 0.483228 0.490406 0.493495 0.499162 0.510588 0.522580 0.535724 0.540275 0.548845 0.549909 0.569295 0.572806 0.592372 0.606504 0.607909 0.622749 0.634213 0.649455 0.668934 0.682805 0.687320 0.706290 0.723216 0.730378 0.734294 0.739615 0.750453 0.756475 0.762953 0.770714 0.806341 0.821417 0.822214 0.843198 0.845757 0.857393 0.866193 0.869022 0.875479 0.883248 0.890063 0.905447 0.923345 0.925408 0.941501 0.942719 0.954542 0.960899 0.965961 0.984075 0.995634 1.006599 1.018580 1.022416 1.029524 1.037306 1.048848 1.071773 1.080516 1.088422 1.097225 1.105512 1.111096 1.118598 1.124751 1.133118 1.141780 1.152531 1.165173 1.173809 1.186785 1.193722 1.212476 1.236852 1.248048 1.262863 1.280161 1.298541 1.304529 1.311398 1.322045 1.349461 1.360157 1.365025 1.409740 1.426033 1.648314 1.704862 1.719299 1.731609 1.802034 1.816210 1.844525 22.222158 22.335835 22.417472 22.440119 22.468254 22.487545 22.511954 22.545283 22.567844 22.593992 22.600083 22.622991 22.641333 22.648940 22.654058 22.664797 22.668884 22.702037 22.719892 22.722528 22.767489 41.484376 41.528108 41.534378 41.542676 41.557421 41.567269 41.580057</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="324">29.115646 29.115019 29.116323 29.115242 29.116736 29.117056 29.117795 15.957166 15.957108 15.954508 15.954411 15.951999 15.956312 15.957298 15.957404 15.954279 15.961814 15.953361 15.952763 15.954264 15.958139 15.954101 15.954305 15.953788 15.955896 15.955330 15.955597 15.955413 2.472475 2.492205 2.445898 2.570333 2.755047 2.739688 2.541133 1.653816 1.671758 1.715090 1.555543 1.695120 1.813629 1.803480 1.599204 1.622384 1.368405 1.743936 1.433509 1.682664 1.695102 1.634826 1.618860 1.642204 1.800011 1.622613 1.420938 1.566519 1.548071 1.547171 1.566891 1.394210 1.430522 1.337850 1.520721 1.623464 1.458760 1.482876 1.363733 1.231980 1.492327 0.966845 1.855965 1.955444 1.452424 1.854134 1.543300 1.616420 1.376208 1.396645 1.036035 1.301334 1.679053 2.191588 1.338416 1.329615 1.427734 1.446645 1.341452 1.988291 1.737948 1.398404 1.930320 1.870077 1.521358 2.280501 1.707523 2.368249 2.303272 1.367850 1.616326 2.408782 1.861093 2.306559 1.746127 1.851300 1.783512 1.858308 1.773186 2.351889 1.944496 1.935606 2.372145 2.115027 2.392577 1.333448 1.551562 1.086510 1.512607 1.876566 1.142624 1.678033 1.694727 1.478018 1.346239 1.200228 1.349209 1.435585 2.033641 1.140089 1.398289 1.832171 1.478484 1.517977 1.365176 1.219472 0.893306 1.694469 1.667981 1.337866 1.294855 1.601980 1.421346 1.474882 1.639877 1.123999 1.604489 1.617845 1.190423 1.467437 1.501675 1.862249 1.780494 1.383613 1.398689 1.455477 1.924094 1.382038 1.389465 1.643307 1.836724 1.520737 1.635683 1.701006 1.464445 1.626594 1.726621 1.482849 1.593523 2.253134 1.688786 1.566050 1.755824 1.293483 1.420573 1.661654 1.417383 1.481624 1.515337 2.092004 1.554504 1.855870 1.760223 2.598320 2.014269 2.136475 1.820679 1.777431 2.110838 1.815240 1.791461 2.280348 2.588038 1.788925 2.017041 1.589820 1.696846 1.754067 2.173541 2.638950 2.546906 1.880660 2.173803 1.954309 2.090701 1.983826 2.256157 2.025085 2.302877 2.769614 2.293583 1.920461 2.198738 2.442725 1.732042 2.809994 2.773794 2.521259 2.984970 2.160146 2.260137 2.310376 2.711760 2.562337 2.164379 2.386236 2.156028 2.507113 2.400960 2.335129 2.660131 2.495875 2.442059 2.285232 2.385382 2.670710 2.655779 2.679903 2.736156 2.804461 3.007940 2.765579 2.630240 2.770935 2.753202 2.959808 2.761999 2.835169 2.947765 2.733419 2.887739 2.944222 2.874500 2.972275 2.851824 2.935798 2.855988 2.776711 2.703450 2.911742 2.883533 2.929467 2.807817 2.923957 2.854770 2.602287 2.741748 2.687507 2.768223 2.842235 2.634322 2.848098 2.799641 2.766870 2.674719 2.907691 2.858585 2.862300 3.141162 3.089902 3.018558 3.063631 2.953301 3.029631 2.959946 2.629955 3.085759 2.897219 2.866300 3.082456 3.182675 5.188363 5.112882 5.241778 5.281663 5.434952 5.454504 5.257105 57.408677 57.410562 57.408334 57.396836 57.414855 57.398124 57.402525 57.412210 57.407849 57.401161 57.390613 57.398480 57.397072 57.397239 57.381769 57.388331 57.396789 57.388812 57.398993 57.392709 57.383541 105.846173 105.844703 105.847366 105.840992 105.840014 105.842044 105.843624</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.332059706489D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9168S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-12T11:08:30.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="324">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="324">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="324">1.13242 0.85922 0.94932 0.92567 1.07390 1.16630 1.16722 0.28714 0.37685 0.33118 1.13226 0.85946 0.93352 0.91476 1.19398 1.09258 1.15880 0.38101 0.27781 0.38105 1.13234 0.85946 0.94185 0.92693 1.25120 1.07421 1.11701 0.45276 0.29535 0.41456 1.13240 0.85922 0.95907 0.90018 1.21703 1.13263 1.06373 0.40273 0.30036 0.24777 1.13237 0.85928 0.94932 0.90569 1.21200 1.15915 1.05287 0.41923 0.34460 0.23541 1.13252 0.85918 0.97297 0.85947 1.21108 1.09579 1.07364 0.42840 0.36860 0.26800 1.13255 0.85911 0.98078 0.85371 1.12694 1.10053 1.14231 0.38956 0.26844 0.33812 1.17452 0.81397 0.74305 0.48026 0.89790 0.81171 0.77672 0.02018 -0.02365 0.02113 1.17444 0.81389 0.73834 0.62502 0.77747 0.83046 0.94253 0.01019 0.08414 0.10475 1.17444 0.81398 0.74811 0.65603 0.87911 0.87515 0.82524 0.07888 0.15502 0.09412 1.17425 0.81426 0.72505 0.70589 0.88594 0.89999 0.92696 0.18008 0.19475 0.23807 1.17423 0.81424 0.72636 0.69781 0.88712 0.90937 0.91963 0.17531 0.20609 0.21510 1.17429 0.81392 0.76206 0.27895 0.84838 0.81306 0.91821 0.12009 -0.02003 0.08330 1.17432 0.81376 0.76226 0.41243 0.84391 0.94047 0.78520 0.14448 0.03504 0.06327 1.17434 0.81381 0.75934 0.39568 0.88375 0.82782 0.84267 0.15616 0.05024 0.06088 1.17430 0.81392 0.75280 0.43456 0.85149 0.87365 0.90759 0.05383 -0.14548 -0.04309 1.17427 0.81393 0.75066 0.41390 0.84590 0.88938 0.90004 0.03046 -0.26370 -0.05873 1.17431 0.81401 0.74235 0.60845 0.84255 0.90541 0.88125 0.23562 0.21526 0.23294 1.17465 0.81390 0.80640 0.24131 0.82174 0.81741 0.80258 0.10348 0.11602 0.06613 1.17431 0.81413 0.74693 0.52227 0.85143 0.92371 0.86712 0.19633 0.20873 0.07310 1.17444 0.81397 0.76168 0.53194 0.79961 0.92011 0.87517 0.18553 0.15848 0.04610 1.17451 0.81406 0.77880 0.47176 0.86511 0.73319 0.92767 0.17646 0.07062 0.14230 1.17434 0.81404 0.74869 0.55200 0.86247 0.84014 0.92988 0.13690 0.22296 0.20001 1.17434 0.81415 0.75278 0.53029 0.83629 0.87056 0.92416 0.20778 0.02907 0.16764 1.17463 0.81391 0.80199 0.25184 0.78539 0.89928 0.76026 0.16714 0.10228 0.11292 1.17457 0.81404 0.76929 0.37075 0.83747 0.77847 0.89059 0.01609 0.05550 -0.16101 1.17421 0.81431 0.72584 0.73047 0.90502 0.89841 0.92507 0.19528 0.18096 0.22939 1.17417 0.81430 0.72238 0.74398 0.94263 0.93265 0.86568 0.24659 0.21317 0.14583 0.50640 0.25144 0.51129 0.22793 0.51118 0.23062 0.50959 0.28690 0.51181 0.24922 0.50862 0.25572 0.50871 0.25933 0.51029 0.29614 0.50835 0.24238 0.47406 0.15134 0.51300 0.22704 0.50901 0.22038 0.51366 0.23773 0.50894 0.21987 0.51078 0.22842 0.50816 0.23616 0.50545 0.26610 0.51097 0.24891 0.50548 0.26649 0.50326 0.19452 0.50472 0.27195 0.50568 0.27626</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">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 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="50">-0.269237 -0.325234 -0.465675 -0.215114 -0.269931 -0.269647 -0.192048 0.284211 -0.101235 -0.300071 -0.745241 -0.725266 0.207759 0.024849 0.035308 0.326439 0.503878 -0.652130 0.236384 -0.378064 -0.267027 -0.154480 -0.481415 -0.307075 0.130361 0.454244 -0.778959 -0.801356 0.242157 0.260785 0.258195 0.203512 0.238971 0.235661 0.231960 0.193572 0.249269 0.374600 0.259962 0.270617 0.248617 0.271189 0.260800 0.255682 0.228452 0.240120 0.228032 0.302220 0.223336 0.218063</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">1.59121320e-01 2.69722610e+00 -1.62146625e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4044 6.8557 -0.4121</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8799</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-137.1480 -146.6979 -176.2930</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.1539 -4.1250 4.0944</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.2317 6.6817 -22.9134 11.1539 -4.1250 4.0944</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-94.7963 38.3096 -84.7020 36.2014 107.4143 24.0984 6.6411 97.5654 -59.3508 25.0546</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7797.1437 -3846.0360 -3737.9952 -812.8612 -272.0141 -619.0202 -134.4630 -337.5171 -66.4191 -2005.2808 -1997.4185 -1241.6189 174.1077 -134.9679 -146.0682</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1338.3003817</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.731E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.259E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.0678452,4.9676906,-17.0355358,8.2926334,-3.0668612,3.0440538</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H22O7)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1591213 2.6972261 -0.1621466</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.17962331"
                        y3="-1.12223987"
                        z3="-0.52754978">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000050285 -0.000041911 0.000013144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000030247 -0.000080788 -0.000108174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000033276 0.000015746 -0.000051458</array>
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                  <bond atomRefs2="a17 a21" order="S"/>
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                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
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                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H22O7/c1-12(2)9-17(23)27-15(21(3,4)24)11-26-20-18-14(7-8-25-18)10-13-5-6-16(22)28-19(13)20/h5-10,15,24H,11H2,1-4H3">
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      </module>
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000183914</scalar>
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                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Dec-2017</scalar>
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
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               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
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         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H22O7)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
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               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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            </parameterList>
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                      id="zmat"
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                        id="a6"
                        x3="-2.87535"
                        y3="-1.48537"
                        z3="1.67594"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.03516"
                        y3="-1.42359"
                        z3="3.75051"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.81165"
                        y3="-2.80648"
                        z3="-1.68401"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.0855"
                        y3="-2.10909"
                        z3="-0.31356"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.10587"
                        y3="-1.42074"
                        z3="0.36038"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.40947"
                        y3="-3.75168"
                        z3="-1.55065"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.06149"
                        y3="-3.58195"
                        z3="-2.13922"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.56625"
                        y3="0.5121"
                        z3="-0.2871"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.64607"
                        y3="1.59338"
                        z3="-1.18591"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.3508"
                        y3="0.64958"
                        z3="0.88973"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.42186"
                        y3="2.7737"
                        z3="-0.97268"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.13136"
                        y3="1.83018"
                        z3="1.1497"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.16714"
                        y3="2.89837"
                        z3="0.2163"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.03991"
                        y3="-0.89878"
                        z3="0.57098"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.2052"
                        y3="3.60492"
                        z3="-2.15016"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.8829"
                        y3="1.8615"
                        z3="2.38909"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.35095"
                        y3="2.91315"
                        z3="-2.97907"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.07033"
                        y3="0.07761"
                        z3="0.17406"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.87251"
                        y3="0.81295"
                        z3="3.28019"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.11102"
                        y3="-0.4087"
                        z3="3.03505"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.08712"
                        y3="0.55438"
                        z3="0.96247"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.06778"
                        y3="1.56199"
                        z3="0.39405"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.3307"
                        y3="0.14897"
                        z3="2.40037"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.4446"
                        y3="-2.86443"
                        z3="0.41361"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.81844"
                        y3="-2.16038"
                        z3="0.75892"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.2423"
                        y3="-0.77907"
                        z3="1.18691"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.27158"
                        y3="-4.50281"
                        z3="-0.7494"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.33532"
                        y3="-3.18434"
                        z3="-1.3514"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.54233"
                        y3="-4.28574"
                        z3="-2.50685"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.88156"
                        y3="-3.98548"
                        z3="-3.14998"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.28737"
                        y3="-4.42052"
                        z3="-1.45536"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.92994"
                        y3="-2.90525"
                        z3="-2.18735"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.01771"
                        y3="-1.10582"
                        z3="-2.3866"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.76949"
                        y3="3.78718"
                        z3="0.42775"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.6337"
                        y3="4.58526"
                        z3="-2.3474"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.47709"
                        y3="2.75624"
                        z3="2.60935"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.91291"
                        y3="3.12027"
                        z3="-3.95149"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.97613"
                        y3="0.42746"
                        z3="-0.85978"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.4392"
                        y3="0.83704"
                        z3="4.21409"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.10394"
                        y3="1.17649"
                        z3="0.46304"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.85616"
                        y3="1.80656"
                        z3="-0.66003"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.04377"
                        y3="2.50007"
                        z3="0.9829"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.56419"
                        y3="-0.54413"
                        z3="2.77369"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.32448"
                        y3="-0.33342"
                        z3="2.49109"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.36161"
                        y3="1.04802"
                        z3="3.04693"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a38" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
               </bondArray>
               <formula concise="C21H22O7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.22049999999973</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/C21H22O7/c1-12(2)9-17(23)27-15(21(3,4)24)11-26-20-18-14(7-8-25-18)10-13-5-6-16(22)28-19(13)20/h5-10,15,24H,11H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,11,12,21,24,20,22,23,18,10,26,17,16,9,25,19,14,15,13,8,7,6,3,4,2,1,5/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:50OOOOOO1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s1s8;s2s9;s8;s8;s2;s4s13;s5s13;s14;s15;s16s17;s1s6;s16;s17;s4s20;s19;s21;s5s7s24;s23;s26;s26;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;s18;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;/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-3886.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=000183914-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">000183914</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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 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="50">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 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="50">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000229 0.000068 0.095456 0.024417</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">-1.121729e-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">2622.6294387571</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">760</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">102</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">102</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.179623"
                                 y3="-1.12224"
                                 z3="-0.52755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.80943"
                                 y3="-0.588394"
                                 z3="-0.663493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.565089"
                                 y3="-1.824033"
                                 z3="-2.753194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.978903"
                                 y3="1.660593"
                                 z3="-2.417324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.352137"
                                 y3="-0.428817"
                                 z3="1.786958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.875353"
                                 y3="-1.485366"
                                 z3="1.675936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.035158"
                                 y3="-1.423587"
                                 z3="3.750512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.811648"
                                 y3="-2.806476"
                                 z3="-1.684012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.085497"
                                 y3="-2.109092"
                                 z3="-0.313558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
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                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
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                           <bond atomRefs2="a11 a34" order="S"/>
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                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
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                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                        </bondArray>
                        <formula concise="C21H22O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">364.22049999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H22O7/c1-12(2)9-17(23)27-15(21(3,4)24)11-26-20-18-14(7-8-25-18)10-13-5-6-16(22)28-19(13)20/h5-10,15,24H,11H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,11,12,21,24,20,22,23,18,10,26,17,16,9,25,19,14,15,13,8,7,6,3,4,2,1,5/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:50OOOOOO1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s1s8;s2s9;s8;s8;s2;s4s13;s5s13;s14;s15;s16s17;s1s6;s16;s17;s4s20;s19;s21;s5s7s24;s23;s26;s26;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;s18;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.733744 5.619180 2.819808 7.575223 3.655665 7.772958 6.910486 5.399506 7.687261 9.245129 3.788106 4.225621 2.462547 3.777331 1.449786 2.511660 7.671371 5.143832 0.000000 5.895700 4.232722 5.114990 1.422278 5.906447 7.673178 8.181141 6.250449 6.185801 5.611126 6.880895 7.384878 3.613596 2.245955 4.592498 2.278574 4.624868 3.675478 6.812735 1.376729 6.027758 0.000000 2.346632 4.995712 4.946899 5.892020 6.641235 2.475175 8.095219 4.731746 3.732115 4.440770 6.140574 4.772741 5.672083 6.068309 6.486162 7.122670 7.475814 7.767848 1.473992 7.564801 8.446445 6.882794 0.000000 7.407573 5.186412 7.940258 6.446174 2.466426 7.306811 2.434016 7.725599 6.784922 5.263290 7.494363 9.159556 4.258514 5.050954 2.838414 4.902634 2.474483 3.772793 7.619146 6.329595 1.376090 7.067351 8.560225 0.000000 6.418109 4.359908 7.001477 6.209365 1.460832 6.232419 1.244047 6.588337 5.631629 4.148372 6.285101 7.974798 3.777677 4.895999 2.510032 5.163757 2.927031 4.345703 6.644227 6.619364 2.483307 7.092394 7.745548 1.460264 0.000000 3.672159 6.222459 6.317576 7.031595 7.549108 3.092172 8.812320 6.048048 4.973462 5.588451 7.420940 5.990332 6.769828 7.143594 7.438889 8.065661 8.319027 8.613006 2.540870 8.495419 9.176329 7.908747 1.372134 9.258166 8.510735 0.000000 4.813752 7.282757 7.186787 7.587441 8.763474 4.595781 10.151008 7.143442 6.229021 6.856513 8.600676 6.994847 7.735932 7.874056 8.482376 8.683898 9.234021 9.332803 3.905727 8.893182 10.153118 8.260820 2.498315 10.377868 9.752373 1.516596 0.000000 4.485304 6.901604 7.291294 8.081227 7.728913 3.037200 8.618782 6.770424 5.521411 6.015134 7.985928 6.724230 7.410957 7.976406 7.844624 8.852613 8.717635 9.194706 3.113223 9.457306 9.371404 9.012408 2.559306 9.268979 8.483892 1.513686 2.562268 0.000000 2.112174 3.379518 3.447404 5.862030 4.715243 2.354223 5.768811 2.191800 1.108270 2.119207 2.843068 2.722553 4.577899 5.655334 5.194232 6.975656 6.597018 7.383557 2.536450 7.857893 7.390476 7.259877 3.950631 7.071919 5.801399 5.025687 6.400581 5.303736 0.000000 3.423610 2.120017 3.789750 4.971327 2.531286 3.865315 3.795569 3.007080 2.185819 1.101659 2.834356 4.325973 2.965724 4.307905 3.203300 5.469414 4.628921 5.603727 4.063718 6.604888 5.312613 6.324303 5.408394 4.952256 3.674927 6.502845 7.836400 6.770476 2.395049 0.000000 2.609665 2.136929 4.089074 4.520373 2.685858 2.769653 4.210605 3.560434 2.175161 1.102771 4.093332 4.714729 2.666584 3.850289 2.975489 4.937985 4.265112 5.107828 2.867113 6.028736 5.043320 5.790190 4.051370 4.883441 3.846757 5.029989 6.328146 5.312776 2.528289 1.793417 0.000000 4.181612 3.952132 3.448346 6.424164 5.230608 4.989028 6.112952 2.219110 2.785949 3.279976 1.106896 2.867545 5.199925 6.264453 5.792846 7.590861 7.203593 8.005893 5.069358 8.452008 7.962170 7.818759 6.378498 7.580343 6.256695 7.564480 8.847417 7.933827 2.642370 2.839201 4.228425 0.000000 4.157622 2.736548 2.725255 4.973587 4.298382 5.457203 5.658550 2.205198 2.844933 2.748094 1.103989 3.509575 3.853528 4.790672 4.555521 6.068125 5.884440 6.543126 5.297356 6.891208 6.778040 6.311011 6.495264 6.623235 5.486182 7.783302 8.965498 8.344013 3.308406 2.401896 3.836298 1.797874 0.000000 4.618913 4.140008 2.710541 5.963006 6.048807 6.084269 7.318520 2.167608 3.492583 4.076730 1.103270 2.722196 5.384693 6.125943 6.258171 7.464713 7.581420 8.118900 5.811792 8.071858 8.539213 7.259531 6.892222 8.400988 7.234797 8.194730 9.290030 8.845330 3.807500 3.906231 5.153269 1.791393 1.782414 0.000000 3.894116 4.996424 2.561719 6.371594 7.412652 5.525185 8.851791 2.164215 3.492828 4.780210 2.803805 1.103113 6.349149 6.886618 7.464312 8.303408 8.799919 9.176524 4.971421 8.678451 9.904414 7.620333 5.687593 9.873264 8.716294 6.913625 7.801223 7.732827 3.761228 5.089250 5.637093 3.265951 3.771612 2.525664 0.000000 3.427988 4.990233 3.375260 6.969496 6.926135 4.331960 8.025709 2.198904 2.844453 4.245374 2.780170 1.105390 6.367569 7.191078 7.260717 8.612003 8.672962 9.279668 4.132192 9.223540 9.608107 8.327173 5.105601 9.367963 8.087094 6.199529 7.314526 6.708855 2.573851 4.433656 4.942067 2.655818 3.829212 3.021752 1.796017 0.000000 2.548929 4.655412 2.661151 6.014885 7.058910 4.116315 8.546109 2.179513 2.747171 4.232123 3.503354 1.102019 5.958602 6.494649 7.070466 7.897316 8.384486 8.754078 3.412680 8.291765 9.491072 7.266814 3.971676 9.486430 8.366567 5.152069 6.038699 6.011576 2.995482 4.825526 4.809332 3.856122 4.355365 3.750264 1.786804 1.801327 0.000000 2.878298 1.965613 0.994928 2.928798 4.829745 5.001804 6.846172 2.018341 2.553648 2.766375 2.802298 3.242762 3.069772 3.373262 4.388514 4.778047 5.551604 5.720793 4.259010 5.199239 6.822889 4.275587 4.966847 7.117137 6.280824 6.327068 7.202942 7.286631 3.615552 3.412848 3.597817 3.779480 2.669827 3.225146 3.533052 4.143412 3.459233 0.000000 7.772193 5.394298 7.771277 4.517104 4.650911 8.573895 6.223510 8.301971 7.673754 6.367818 8.487536 9.741344 4.011417 3.453341 3.474283 2.191910 2.181345 1.094318 8.267209 3.020903 2.750997 4.268454 8.676872 4.122269 4.983667 9.443330 10.085855 9.997063 8.451681 6.647697 6.125475 9.074421 7.595566 9.175975 10.254213 10.372949 9.823939 6.777748 0.000000 7.684756 5.738483 7.174673 3.361087 6.504858 9.131780 8.570412 8.182191 7.923590 7.056488 8.665250 9.422921 4.687742 3.357947 5.103785 2.283968 4.479716 3.114922 8.413176 1.087922 5.604800 2.200089 8.462903 6.887296 7.357864 9.317418 9.611005 10.278796 8.930487 7.645132 7.038378 9.525036 7.940050 9.115580 9.720561 10.301298 9.332062 6.263647 3.102974 0.000000 8.318323 5.945565 8.669444 6.221345 3.916161 8.539370 4.566439 8.794739 7.947147 6.450777 8.729494 10.270077 4.679589 4.875531 3.451981 4.129787 2.190690 2.731817 8.603452 5.341779 1.096422 6.405287 9.282458 2.142882 3.473351 9.951606 10.841030 10.150577 8.454559 6.401792 6.065835 9.036664 7.800552 9.552343 10.911142 10.667032 10.484503 7.730521 2.514533 5.595779 0.000000 6.267852 4.957397 5.297782 2.118646 6.899068 8.199431 9.190830 6.575852 6.676403 6.313815 7.296654 7.553217 4.545011 3.243047 5.622207 3.357136 5.710339 4.743549 7.227050 2.269294 7.113951 1.086453 7.149169 8.147403 8.130001 8.168908 8.369104 9.389211 7.773579 7.076870 6.553048 8.293134 6.832782 7.554680 7.677446 8.563641 7.361147 4.594568 5.270920 2.771354 7.475320 0.000000 2.395703 4.896131 4.504383 5.338441 6.912700 3.361616 8.592982 4.599095 3.884357 4.644070 6.097210 4.623653 5.572534 5.751082 6.568122 6.815560 7.518120 7.634768 2.163907 7.068961 8.624149 6.248832 1.095488 8.881954 8.129977 2.137983 2.689652 3.541319 4.343587 5.683749 4.425625 6.508674 6.441921 6.733762 5.395029 5.168130 3.736831 4.542345 8.540501 7.949227 9.429472 6.380643 0.000000 8.374407 6.244827 8.981492 7.525124 3.442262 8.083219 2.701233 8.696790 7.726675 6.223050 8.398048 10.106972 5.349778 6.126461 3.930380 5.892606 3.476670 4.674345 8.498375 7.290785 2.165545 8.098702 9.450430 1.092646 2.169343 10.069940 11.203338 9.960619 7.922348 5.833748 5.804485 8.397573 7.535260 9.305884 10.836889 10.248476 10.454060 8.178831 4.846459 7.769307 2.501991 9.182835 9.835123 0.000000 5.523974 8.185675 7.880599 8.594370 9.682309 5.141740 10.971285 7.750273 6.900707 7.664037 9.208310 7.405450 8.727904 8.913784 9.479020 9.764894 10.279116 10.417333 4.564505 9.969260 11.175394 9.292434 3.239414 11.338026 10.652387 2.168868 1.107702 2.820174 6.954107 8.601526 7.171491 9.387368 9.671097 9.855024 8.183709 7.629292 6.411503 8.002951 11.182506 10.692986 11.883702 9.356078 3.477651 12.142057 0.000000 4.702372 7.082785 6.749660 7.058854 8.852160 5.017837 10.437538 6.911995 6.181548 6.855834 8.422897 6.754512 7.543662 7.523660 8.431758 8.340182 9.167945 9.131260 4.094568 8.392857 10.205358 7.651466 2.621858 10.543222 9.948426 2.189031 1.102581 3.519905 6.514039 7.893049 6.450742 8.795753 8.780911 9.025927 7.452851 7.221170 5.752958 6.779768 9.887328 9.090989 10.879644 7.640665 2.340148 11.432031 1.793110 0.000000 5.507649 7.695164 7.916577 7.847559 8.928388 5.138369 10.270425 7.914981 6.892722 7.319722 9.335278 7.911830 7.967267 8.041113 8.596617 8.692871 9.201067 9.251334 4.554671 8.892819 10.046085 8.399392 3.227534 10.317773 9.822542 2.168244 1.107838 2.836428 7.089030 8.298182 6.667191 9.587743 9.602730 10.079790 8.744546 8.243192 6.997418 7.816486 9.912867 9.525620 10.648913 8.551503 3.459232 11.094990 1.773720 1.793151 0.000000 4.113220 6.379030 6.940998 7.907803 6.987315 2.223326 7.712184 6.250674 4.907295 5.329355 7.329771 6.295118 6.932995 7.669079 7.265771 8.593493 8.215613 8.841071 2.702065 9.342567 8.791374 8.946282 2.718183 8.560146 7.680856 2.181904 3.515564 1.098766 4.548154 5.970285 4.609975 7.174122 7.667554 8.243806 7.357263 6.172133 5.732157 6.923720 9.680597 10.214983 9.626224 9.415649 3.806820 9.221900 3.840559 4.357215 3.829253 0.000000 5.187893 7.804424 7.930635 9.022637 8.705662 3.726648 9.506702 7.344300 6.202093 6.860872 8.565399 7.082772 8.408142 8.986799 8.876438 9.907081 9.792520 10.281535 3.846405 10.478889 10.441195 9.968706 3.258639 10.291518 9.451463 2.157762 2.838321 1.108390 5.876664 7.573601 6.236378 8.449408 9.031334 9.367667 8.055973 6.969725 6.326528 8.038143 11.096168 11.307227 11.235382 10.286618 4.161966 10.963368 2.645817 3.837759 3.222125 1.795232 0.000000 5.254710 7.384227 8.055851 8.392580 7.954273 3.805148 8.781206 7.611906 6.288512 6.573102 8.802279 7.695680 7.707025 8.204994 8.018327 8.928467 8.737382 9.174737 3.912884 9.529114 9.303513 9.211398 3.295824 9.240052 8.596953 2.159632 2.792956 1.107834 6.130635 7.329517 5.745025 8.772495 9.061296 9.703089 8.709111 7.721822 6.995646 7.943507 9.886357 10.273063 9.995470 9.625050 4.191300 9.872314 3.119083 3.815955 2.614188 1.801519 1.773266 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H22O7</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="2.424613"
                                 y3="0.129485"
                                 z3="0.514828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.555818"
                                 y3="0.294773"
                                 z3="1.087209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.333101"
                                 y3="1.518867"
                                 z3="2.7354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.218263"
                                 y3="2.951036"
                                 z3="0.269883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.315368"
                                 y3="-1.814578"
                                 z3="0.157294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.969692"
                                 y3="-1.873188"
                                 z3="-0.563803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.86152"
                                 y3="-4.053493"
                                 z3="0.132656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.755168"
                                 y3="0.115336"
                                 z3="2.880637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.664393"
                                 y3="-0.656117"
                                 z3="1.525609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.25857"
                                 y3="-0.95601"
                                 z3="0.995416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.870203"
                                 y3="-0.589894"
                                 z3="3.939788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.220514"
                                 y3="0.188704"
                                 z3="3.347604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.6442"
                                 y3="0.497453"
                                 z3="0.250624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.955471"
                                 y3="1.821727"
                                 z3="-0.113797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.549011"
                                 y3="-0.486885"
                                 z3="-0.230782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.069373"
                                 y3="2.203101"
                                 z3="-0.922641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.672281"
                                 y3="-0.145292"
                                 z3="-1.062802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.934328"
                                 y3="1.204769"
                                 z3="-1.412373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.060616"
                                 y3="-0.616149"
                                 z3="-0.503172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.995687"
                                 y3="3.654441"
                                 z3="-1.034565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.520051"
                                 y3="-1.235966"
                                 z3="-1.502797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.892567"
                                 y3="4.057651"
                                 z3="-0.316283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.782229"
                                 y3="0.313855"
                                 z3="-1.390315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.283701"
                                 y3="-2.541842"
                                 z3="-1.138858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.167603"
                                 y3="-2.919076"
                                 z3="-0.276078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.521478"
                                 y3="-0.023723"
                                 z3="-2.495892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.203929"
                                 y3="1.064046"
                                 z3="-3.302789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.728697"
                                 y3="-1.43559"
                                 z3="-3.000807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.159217"
                                 y3="-1.641806"
                                 z3="1.634369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.233576"
                                 y3="-1.738091"
                                 z3="1.595244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.310403"
                                 y3="-1.290663"
                                 z3="-0.054071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.146571"
                                 y3="-1.653174"
                                 z3="4.074971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.199113"
                                 y3="-0.531211"
                                 z3="3.671625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.003066"
                                 y3="-0.072136"
                                 z3="4.90492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.274837"
                                 y3="0.817762"
                                 z3="4.252145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.618656"
                                 y3="-0.814474"
                                 z3="3.586359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.843791"
                                 y3="0.653079"
                                 z3="2.566369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.526259"
                                 y3="1.541893"
                                 z3="2.153715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.795518"
                                 y3="1.447482"
                                 z3="-2.042433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.67823"
                                 y3="4.30475"
                                 z3="-1.577529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.376196"
                                 y3="-0.996947"
                                 z3="-2.144689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.441163"
                                 y3="5.023728"
                                 z3="-0.108173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.69229"
                                 y3="1.365979"
                                 z3="-1.098699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.923037"
                                 y3="-3.363442"
                                 z3="-1.470665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.295502"
                                 y3="0.882636"
                                 z3="-3.35341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.03661"
                                 y3="2.068761"
                                 z3="-2.880607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.837565"
                                 y3="1.057961"
                                 z3="-4.348278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.17392"
                                 y3="-2.175978"
                                 z3="-2.408073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.807197"
                                 y3="-1.689711"
                                 z3="-2.972704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.420312"
                                 y3="-1.506837"
                                 z3="-4.062465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                        </bondArray>
                        <formula concise="C21H22O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">364.22049999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H22O7/c1-12(2)9-17(23)27-15(21(3,4)24)11-26-20-18-14(7-8-25-18)10-13-5-6-16(22)28-19(13)20/h5-10,15,24H,11H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,11,12,21,24,20,22,23,18,10,26,17,16,9,25,19,14,15,13,8,7,6,3,4,2,1,5/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:50OOOOOO1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s1s8;s2s9;s8;s8;s2;s4s13;s5s13;s14;s15;s16s17;s1s6;s16;s17;s4s20;s19;s21;s5s7s24;s23;s26;s26;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;s18;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1923853 0.1065425 0.1034664</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= 22578 NPrTT= 116094 LenC2= 18555 LenP2D= 55660.</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= 324 RedAO= T EigKep= 2.55D-04 NBF= 324</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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= 311 312 312 312 315 MxSgAt= 50 MxSgA2= 50.</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">-1337.75751171175</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1337.05514884735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.702362864409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1337.95728937606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.902140528716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.18794368942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.230654313361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.21868702270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030743333279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.29580531987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077118297170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.29935887734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003553557467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.29996586753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000606990196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30019081602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000224948487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30021550051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024684485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30039015027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000174649767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30039737707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007226794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30038907418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008302888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30040197012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012895945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30040240562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000435498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30040241571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30040241699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30040241704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.30040241707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-1338.30040242</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">1.332059642841e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.372077314151e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.079087830135e+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=      338002 IEndB=      338002 NGot=   939524096 MDV=   939308035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939308035 LenY=   939202618</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=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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="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= 939523268 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= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 9.56D+02 2.14D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 3.48D+02 3.04D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 2.28D+00 1.26D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 1.31D-03 2.65D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 2.36D-07 3.68D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 2.87D-11 4.17D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 6.15D-15 5.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 722 with 153 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 270.03 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">261.950 18.179 323.692 12.483 -9.325 224.458</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">431.622 40.391 729.034 57.903 -23.438 383.208</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">PT7946.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-12T11:58:01.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="102">-18.84788 -18.83286 -18.81483 -18.79551 -18.76788 -18.75248 -18.72504 -10.04255 -10.02225 -10.00035 -9.99965 -9.98802 -9.98052 -9.96302 -9.96093 -9.95550 -9.95502 -9.95239 -9.94541 -9.94097 -9.94011 -9.93854 -9.93318 -9.90866 -9.90193 -9.88921 -9.87712 -9.86919 -1.03789 -1.02423 -0.99869 -0.98668 -0.95611 -0.92197 -0.89782 -0.81577 -0.77008 -0.75636 -0.75091 -0.72873 -0.70781 -0.69415 -0.67484 -0.65658 -0.63258 -0.62322 -0.61376 -0.60844 -0.59376 -0.58024 -0.55652 -0.53473 -0.51697 -0.50919 -0.50522 -0.48806 -0.47669 -0.46850 -0.44744 -0.44617 -0.44112 -0.43900 -0.43066 -0.41712 -0.41370 -0.41321 -0.40913 -0.40479 -0.40202 -0.39566 -0.38994 -0.38243 -0.38060 -0.37667 -0.36702 -0.36460 -0.35551 -0.35478 -0.34767 -0.34478 -0.34043 -0.33705 -0.32839 -0.32685 -0.32550 -0.32075 -0.31881 -0.31522 -0.30504 -0.29762 -0.29747 -0.29242 -0.28990 -0.25594 -0.25211 -0.24368 -0.23853 -0.23053 -0.22402 -0.22127 -0.20563 -0.19347</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="222">-0.11302 -0.07990 -0.07158 -0.04497 -0.01613 0.00002 0.03146 0.03379 0.05171 0.05934 0.06533 0.07521 0.08012 0.08932 0.09333 0.09848 0.10060 0.10459 0.10906 0.11171 0.11498 0.12224 0.12419 0.12450 0.13333 0.13899 0.14228 0.14537 0.14993 0.15206 0.15674 0.15875 0.15988 0.17060 0.17415 0.17931 0.17957 0.18531 0.18753 0.19524 0.19751 0.20349 0.20845 0.20994 0.21380 0.22088 0.22277 0.22677 0.22945 0.23209 0.23445 0.23749 0.24268 0.25328 0.25686 0.26188 0.26684 0.27234 0.27761 0.28076 0.28455 0.29098 0.29177 0.29549 0.30120 0.30546 0.31299 0.31499 0.32264 0.32382 0.32886 0.33037 0.33370 0.34216 0.34320 0.35077 0.35214 0.35567 0.36085 0.36181 0.36560 0.37189 0.37530 0.38049 0.38323 0.39073 0.39368 0.39970 0.40189 0.40773 0.42358 0.42445 0.42597 0.43943 0.44675 0.45240 0.45730 0.46248 0.46560 0.46893 0.47525 0.48323 0.49041 0.49348 0.49914 0.51060 0.52256 0.53573 0.54024 0.54886 0.54995 0.56931 0.57281 0.59238 0.60649 0.60792 0.62273 0.63422 0.64947 0.66894 0.68279 0.68734 0.70630 0.72319 0.73037 0.73430 0.73960 0.75046 0.75645 0.76295 0.77072 0.80632 0.82141 0.82219 0.84318 0.84576 0.85739 0.86618 0.86901 0.87546 0.88327 0.89006 0.90545 0.92333 0.92539 0.94147 0.94271 0.95454 0.96089 0.96595 0.98406 0.99562 1.00660 1.01858 1.02242 1.02953 1.03730 1.04882 1.07178 1.08049 1.08840 1.09722 1.10552 1.11109 1.11858 1.12477 1.13311 1.14177 1.15250 1.16515 1.17380 1.18679 1.19372 1.21247 1.23686 1.24806 1.26285 1.28016 1.29852 1.30450 1.31142 1.32203 1.34945 1.36014 1.36501 1.40972 1.42603 1.64832 1.70485 1.71929 1.73160 1.80204 1.81621 1.84452 22.22216 22.33583 22.41748 22.44012 22.46825 22.48755 22.51195 22.54529 22.56785 22.59399 22.60009 22.62299 22.64133 22.64894 22.65406 22.66480 22.66889 22.70204 22.71989 22.72253 22.76749 41.48438 41.52811 41.53438 41.54268 41.55742 41.56727 41.58006</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">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 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="50">-0.269158 -0.325198 -0.465622 -0.215060 -0.269978 -0.269597 -0.192108 0.283979 -0.101450 -0.299953 -0.745034 -0.725289 0.207719 0.024613 0.035398 0.326597 0.503853 -0.652140 0.236294 -0.378095 -0.266984 -0.154467 -0.481243 -0.307121 0.130401 0.454219 -0.778960 -0.801258 0.242232 0.260778 0.258191 0.203486 0.238938 0.235643 0.231973 0.193576 0.249269 0.374632 0.259961 0.270621 0.248618 0.271178 0.260667 0.255711 0.228455 0.240123 0.228034 0.302194 0.223319 0.218045</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.269158 -0.325198 -0.090990 -0.215060 -0.269978 -0.269597 -0.192108 0.283979 0.140782 0.219016 -0.066967 -0.050471 0.207719 0.024613 0.035398 0.326597 0.503853 -0.392180 0.236294 -0.107474 -0.018366 0.116711 -0.220576 -0.051410 0.130401 0.454219 -0.082348 -0.057700</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">-9.50089261e-01 1.54584802e+00 -2.00847622e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.61949784e+02 1.81790298e+01 3.23692444e+02 1.24826023e+01 -9.32464240e+00 2.24458242e+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">-1.6290 -0.0007 -0.0005 0.0007 2.7701 5.4475 10.2931 12.3708 24.1859</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="144">10.2799 12.3409 24.1685 40.3698 52.4820 60.5601 67.3703 74.0687 78.3071 87.8830 110.1948 122.5232 130.1760 159.1643 171.4711 187.8880 193.5552 199.2141 214.8456 228.0023 233.9156 249.8711 268.0711 279.0095 288.9541 303.5871 345.0488 363.8119 370.7306 371.6054 377.9006 389.7482 405.5810 407.4271 430.8925 463.9677 469.9717 471.9032 495.2350 516.0504 535.6866 544.9873 551.7037 584.1157 620.6601 641.7281 686.6775 692.1004 702.1167 703.7912 718.0695 743.2349 760.4973 768.9285 792.8896 802.7047 814.1327 824.2704 838.7632 854.1824 863.4968 868.3361 876.4304 888.0754 897.0186 923.1516 933.4846 938.3428 950.3235 957.8961 987.3295 988.8768 989.1729 991.0603 1028.4615 1040.5701 1057.8893 1062.3514 1081.2232 1087.3043 1105.4988 1117.7319 1119.1877 1134.8317 1172.8067 1185.2317 1201.7830 1205.0085 1232.4961 1235.5620 1237.1502 1275.6707 1280.6416 1328.1581 1331.2185 1362.1671 1365.0081 1367.9599 1377.2622 1388.4207 1390.3641 1395.1960 1396.5812 1412.2036 1429.9356 1448.8883 1449.8324 1451.8052 1456.3825 1457.0147 1467.6154 1470.7308 1473.7171 1485.0399 1490.5134 1528.5156 1581.6474 1605.3380 1609.4138 1628.2073 1661.1205 1690.1238 2966.0211 2971.0467 2978.9658 2993.6747 3009.8428 3036.2016 3038.7611 3043.4284 3076.5368 3093.0907 3094.6442 3095.9202 3110.4844 3111.3296 3126.2948 3135.3887 3145.6312 3156.5788 3189.0207 3226.5285 3270.3475 3496.8525</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">6.0041 5.1127 3.7491 5.1321 5.4008 5.9437 3.8040 2.3054 1.3529 4.8165 5.3866 5.3280 4.2276 1.5478 7.3296 1.6604 4.7770 1.5890 2.4505 2.8654 4.4452 2.0765 2.5505 4.2351 4.9758 4.0056 2.5711 3.5589 4.0656 4.5538 5.8691 3.0976 5.6893 4.4951 2.9685 2.4285 1.4220 2.9265 2.9233 3.1243 5.5406 6.0959 5.1927 4.2445 7.0413 4.4685 4.8053 4.5210 5.1197 7.1096 6.0792 3.5352 5.6327 1.5671 6.9939 3.8218 6.0439 1.4833 4.5985 5.7792 1.3730 2.8250 1.4602 1.6123 2.7493 2.1496 2.2043 2.4946 3.0454 2.0797 1.2332 1.3325 2.1399 1.9134 2.2163 3.5123 2.1122 2.0985 2.9444 1.7415 4.1649 2.0972 1.5283 1.6485 1.9704 2.8148 1.4825 1.5707 2.0224 2.2734 2.3113 1.7740 1.5926 2.1010 1.4920 1.4444 1.4138 1.3380 1.4282 1.3684 1.5537 1.7645 1.2221 5.9821 6.6570 1.2386 1.0743 2.0077 1.0503 1.3233 1.1062 1.0699 1.0719 1.0466 1.0531 5.2577 9.7683 9.3441 7.4426 8.6883 5.8190 10.9178 1.0386 1.0387 1.0370 1.0368 1.0808 1.0956 1.0595 1.0955 1.0979 1.0994 1.0990 1.0995 1.1075 1.1002 1.0973 1.0905 1.0908 1.0929 1.0955 1.0932 1.1073 1.0653</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="144">0.0004 0.0005 0.0013 0.0049 0.0088 0.0128 0.0102 0.0075 0.0049 0.0219 0.0385 0.0471 0.0422 0.0231 0.1270 0.0345 0.1054 0.0372 0.0666 0.0878 0.1433 0.0764 0.1080 0.1942 0.2448 0.2175 0.1804 0.2775 0.3292 0.3705 0.4938 0.2772 0.5514 0.4396 0.3247 0.3080 0.1851 0.3840 0.4224 0.4902 0.9368 1.0668 0.9312 0.8532 1.5981 1.0842 1.3350 1.2759 1.4870 2.0748 1.8469 1.1506 1.9194 0.5459 2.5906 1.4509 2.3603 0.5938 1.9061 2.4844 0.6032 1.2550 0.6609 0.7492 1.3034 1.0793 1.1317 1.2941 1.6204 1.1243 0.7083 0.7677 1.2336 1.1072 1.3812 2.2407 1.3927 1.3954 2.0280 1.2130 2.9990 1.5437 1.1279 1.2509 1.5968 2.3297 1.2615 1.3437 1.8100 2.0448 2.0842 1.7009 1.5389 2.1836 1.5579 1.5790 1.5521 1.4752 1.5962 1.5541 1.7696 2.0237 1.4044 7.0291 8.0198 1.5320 1.3304 2.4932 1.3126 1.6551 1.4038 1.3636 1.3717 1.3599 1.3784 7.2374 14.3975 14.1880 11.3582 13.5708 9.4602 18.3747 5.3833 5.4021 5.4220 5.4744 5.7687 5.9505 5.7642 5.9784 6.1226 6.1973 6.2010 6.2088 6.3134 6.2749 6.3189 6.3162 6.3592 6.4160 6.5643 6.7051 6.9778 7.6751</array>
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                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.22049999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H22O7/c1-12(2)9-17(23)27-15(21(3,4)24)11-26-20-18-14(7-8-25-18)10-13-5-6-16(22)28-19(13)20/h5-10,15,24H,11H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,11,12,21,24,20,22,23,18,10,26,17,16,9,25,19,14,15,13,8,7,6,3,4,2,1,5/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:50OOOOOO1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s1s8;s2s9;s8;s8;s2;s4s13;s5s13;s14;s15;s16s17;s1s6;s16;s17;s4s20;s19;s21;s5s7s24;s23;s26;s26;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;s18;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
