<?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-KIMIK2103</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000156234</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.4498"
                        y3="-1.6695"
                        z3="-0.6657"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.3409"
                        y3="-2.2969"
                        z3="0.5108"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.9363"
                        y3="-0.0551"
                        z3="0.8667"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.7239"
                        y3="-0.4382"
                        z3="-0.9896"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.5431"
                        y3="0.5827"
                        z3="-0.2734"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.2942"
                        y3="-0.5302"
                        z3="-0.4681"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.8420"
                        y3="-0.2815"
                        z3="-2.5123"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.6072"
                        y3="-0.0283"
                        z3="0.3634"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.7043"
                        y3="0.2665"
                        z3="-1.0287"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.5587"
                        y3="-1.4584"
                        z3="0.1101"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.0132"
                        y3="-1.4081"
                        z3="0.5670"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.3799"
                        y3="1.9565"
                        z3="-0.1878"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.0260"
                        y3="0.1941"
                        z3="-0.5597"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.3391"
                        y3="-0.6986"
                        z3="0.4929"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.5399"
                        y3="0.6730"
                        z3="1.1059"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.3211"
                        y3="-1.4928"
                        z3="1.0455"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.3059"
                        y3="2.6936"
                        z3="0.5569"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.3787"
                        y3="2.0553"
                        z3="1.2004"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.0439"
                        y3="0.9887"
                        z3="-1.1121"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.6610"
                        y3="-0.7706"
                        z3="0.9618"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.6599"
                        y3="0.0258"
                        z3="0.4009"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.3519"
                        y3="0.9038"
                        z3="-0.6340"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.9073"
                        y3="0.7882"
                        z3="0.2490"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.4792"
                        y3="0.6879"
                        z3="-2.8694"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.2810"
                        y3="-1.0700"
                        z3="-3.0280"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.8847"
                        y3="-0.3797"
                        z3="-2.8397"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.4692"
                        y3="0.9649"
                        z3="-1.8282"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.7416"
                        y3="-2.0344"
                        z3="1.0329"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.5569"
                        y3="2.4587"
                        z3="-0.6847"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.3681"
                        y3="0.1765"
                        z3="1.5984"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.5387"
                        y3="-2.1841"
                        z3="1.8570"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.1961"
                        y3="3.7716"
                        z3="0.6381"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.0887"
                        y3="2.6446"
                        z3="1.7740"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.8252"
                        y3="1.6819"
                        z3="-1.9219"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.9185"
                        y3="-1.4519"
                        z3="1.7708"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.0779"
                        y3="1.5507"
                        z3="-1.1144"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.6775"
                        y3="1.8479"
                        z3="0.4045"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.0384"
                        y3="0.5426"
                        z3="-0.8103"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.8651"
                        y3="0.5936"
                        z3="0.7427"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
               </bondArray>
               <formula concise="C 20 H 16 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.2121999999998</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/C20H16O3/c1-20(18-6-4-3-5-17(18)19(21)23-20)15-9-7-14-12-16(22-2)10-8-13(14)11-15/h3-12H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,23,18,17,15,12,16,19,11,22,9,20,13,14,6,21,8,5,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:39OO1OCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s1s2s8;s6;s5;s9;s13;s8;s11s14;s12;s15s17;s13;s14;s3s20;s19s21;s3;s7;s7;s7;s9;s11;s12;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;/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-31619.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=000156234.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </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">000156234</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 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="39">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">4 10 10 21 23 5 6 7 8 12 9 11 24 25 26 10 15 13 27 16 28 17 29 14 19 16 20 18 30 31 18 32 33 22 34 21 35 22 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4656 1.3697 1.2147 1.3611 1.4267 1.4921 1.5246 1.5353 1.3824 1.3861 1.395 1.3916 1.0949 1.0965 1.0973 1.4532 1.3831 1.4043 1.0873 1.3953 1.0858 1.3983 1.0846 1.4152 1.4045 1.4044 1.4044 1.3949 1.084 1.088 1.4044 1.0866 1.0865 1.3952 1.0882 1.3952 1.0886 1.3917 1.0846 1.0954 1.0953 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">4 21 1 1 1 5 5 6 4 4 8 4 4 9 4 4 4 24 24 25 5 5 10 6 6 13 1 1 2 6 6 16 5 5 17 9 9 14 13 13 16 8 8 18 11 11 14 12 12 18 15 15 17 13 13 22 14 14 21 3 3 20 19 19 21 3 3 3 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">10 23 5 6 7 6 7 7 8 12 12 9 11 11 24 25 26 25 26 26 10 15 15 13 27 27 2 8 8 16 28 28 17 29 29 14 19 19 16 20 20 18 30 30 14 31 31 18 32 32 17 33 33 22 34 34 21 35 35 20 22 22 21 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">113.3709 117.0595 101.3511 109.7654 105.4764 113.0762 111.346 114.6794 109.9566 130.0266 120.0151 119.953 119.9753 120.0717 112.8512 110.7133 111.0931 108.2846 107.2644 106.3485 109.2065 122.8362 127.9568 120.6646 120.5018 118.8284 126.9981 106.1065 126.8947 120.0294 121.969 117.9985 118.5133 121.3287 120.1579 119.2837 121.4384 119.278 119.2738 119.2674 121.4588 117.4455 121.7955 120.759 120.6769 118.8053 120.5176 120.6828 119.7242 119.593 120.5061 119.852 119.6418 120.6791 120.4928 118.8282 120.689 120.1894 119.1216 119.9912 119.9679 120.0409 120.0457 116.0692 123.8851 111.5655 111.5709 107.1613 112.2919 106.943 106.9486</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">10 10 10 4 4 23 23 21 21 21 1 1 6 6 7 7 1 1 5 5 7 7 1 1 1 5 5 5 6 6 6 4 4 12 12 4 4 8 8 4 4 11 11 4 4 9 9 5 5 15 15 5 5 10 10 6 6 27 27 6 6 28 28 5 5 29 29 9 9 19 19 9 9 14 14 13 13 20 20 13 13 16 16 8 8 30 30 12 12 32 32 13 13 34 34 14 14 35 35 3 3 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">4 4 4 10 10 21 21 23 23 23 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 19 19 19 19 16 16 16 16 20 20 20 20 18 18 18 18 18 18 18 18 22 22 22 22 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">5 6 7 2 8 20 22 37 38 39 8 12 8 12 8 12 9 11 9 11 9 11 24 25 26 24 25 26 24 25 26 10 15 10 15 17 29 17 29 13 27 13 27 16 28 16 28 1 2 1 2 18 30 18 30 14 19 14 19 14 31 14 31 18 32 18 32 16 20 16 20 22 34 22 34 11 31 11 31 21 35 21 35 17 33 17 33 15 33 15 33 21 36 21 36 3 22 3 22 19 36 19 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">0.8683 120.6659 -115.2875 179.323 -0.9646 -179.9409 0.0082 63.2437 -63.2581 179.988 -0.4211 -179.9487 -117.8368 62.6357 111.3355 -68.1921 157.6816 -22.3565 -89.9582 90.0037 39.1809 -140.8572 170.6829 -67.7609 50.1696 61.5672 -176.8765 -58.946 -68.4269 53.1294 171.0599 -0.1151 -179.876 179.4671 -0.2939 179.8276 -0.0749 0.3405 -179.562 179.9847 0.8256 0.0229 -179.1362 -179.9731 -0.6372 -0.0113 179.3246 0.6491 -179.6381 -179.6056 0.1072 0.0474 179.9997 -179.6663 0.286 -0.0195 -179.9936 179.1535 -0.8206 -0.0034 179.8532 -179.3653 0.4913 -0.1576 179.9284 179.7461 -0.1679 0.0048 -179.9915 179.9794 -0.0169 -179.9912 -0.0128 0.0347 -179.9869 0.0066 -179.8476 -179.9972 0.1486 -0.0126 179.9929 179.9911 -0.0033 0.1403 -179.9916 -179.8126 0.0555 -0.0851 -179.9535 179.829 -0.0394 -0.0228 179.9881 179.9985 0.0093 179.9741 0.0249 -0.0315 -179.9806 -179.9563 0.0319 -0.0072 179.9811</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">226</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 14535 NPrTT= 75222 LenC2= 12298 LenP2D= 39380.</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= 262 RedAO= T EigKep= 3.82D-04 NBF= 262</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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 15 out of a maximum of 226</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="111">0.00115 0.00376 0.01081 0.01320 0.01552 0.01624 0.01742 0.01836 0.01993 0.01997 0.02008 0.02037 0.02065 0.02087 0.02090 0.02094 0.02099 0.02103 0.02104 0.02107 0.02124 0.02158 0.02166 0.02177 0.02183 0.02201 0.02214 0.02236 0.02247 0.04330 0.04686 0.05497 0.05685 0.07982 0.09976 0.10352 0.10719 0.13244 0.14519 0.15377 0.15784 0.15978 0.15990 0.16000 0.16000 0.16000 0.16001 0.16003 0.16017 0.16024 0.16031 0.16052 0.16125 0.16308 0.19242 0.20189 0.21992 0.22261 0.22532 0.22622 0.23124 0.23556 0.24306 0.24516 0.24585 0.24931 0.25001 0.26258 0.27935 0.29309 0.30121 0.30496 0.32147 0.33803 0.33987 0.34132 0.34202 0.34280 0.34318 0.34638 0.34989 0.35039 0.35071 0.35213 0.35241 0.35254 0.35414 0.35463 0.35528 0.36002 0.37524 0.38988 0.40980 0.41391 0.41606 0.42025 0.42881 0.43950 0.44525 0.45302 0.45662 0.45758 0.45822 0.46151 0.46648 0.47155 0.47327 0.47924 0.51115 0.54660 0.94336</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.39242876D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00058739 0.00000015</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000019 0.00000017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="216">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="216">2.88807 2.69474 2.35075 2.65222 2.76837 2.89426 2.89321 2.90732 2.66361 2.65800 2.63917 2.72047 2.08721 2.08343 2.08325 2.81108 2.66361 2.71004 2.07037 2.62734 2.06990 2.67662 2.06970 2.73865 2.70278 2.71669 2.69371 2.66931 2.06895 2.07127 2.68460 2.07062 2.06963 2.64037 2.07241 2.64910 2.06882 2.70998 2.06705 2.09273 2.09251 2.07833 1.93101 2.06073 1.78832 1.87663 1.84888 1.96909 1.94961 2.01113 1.91788 2.26166 2.10357 2.14069 2.06685 2.07561 1.93714 1.92615 1.91328 1.90635 1.88914 1.89081 1.91295 2.12847 2.24177 2.11797 2.10632 2.05889 2.13483 1.87344 2.27491 2.11386 2.07962 2.08963 2.06110 2.11670 2.10531 2.08460 2.13144 2.06714 2.06317 2.08685 2.13317 2.05585 2.09902 2.12831 2.11115 2.09755 2.07448 2.11517 2.08559 2.08242 2.10218 2.09477 2.08623 2.12019 2.07699 2.08600 2.10324 2.10459 2.07536 2.02160 2.16018 2.10141 2.08754 2.08959 2.10606 1.94570 1.94561 1.83176 1.91441 1.91218 1.91239 0.04560 2.12426 -1.99978 3.10929 -0.03439 3.13240 -0.00908 1.08018 -1.06565 -3.13442 -0.04058 3.11348 -2.05315 1.10092 1.93146 -1.19766 2.15441 -0.99628 -2.16992 0.96257 0.09772 -3.05297 3.09792 -1.06928 1.01193 1.16400 -3.00320 -0.92198 -1.11307 1.00291 3.08413 0.02237 -3.12205 -3.13038 0.00838 3.12055 -0.03427 -0.00743 3.12094 3.13127 -0.01510 -0.00118 3.13563 -3.13466 0.02007 -0.00182 -3.13027 0.00737 -3.13653 -3.13116 0.00812 -0.00317 3.14126 3.13502 -0.00373 0.00187 3.14039 -3.13506 0.00346 0.00409 -3.13366 3.13247 -0.00528 0.00170 3.13894 -3.12676 0.01048 0.00034 3.13894 -3.13829 0.00031 -3.13841 0.00008 0.00014 3.13863 -0.00330 3.13451 3.14137 -0.00401 -0.00050 -3.13929 3.13798 -0.00081 -0.00264 -3.14027 3.13607 -0.00156 0.00338 3.14103 -3.13387 0.00378 -0.00041 3.13968 -3.13888 0.00121 -3.14124 0.00023 -0.00240 3.13907 -3.14150 0.00161 0.00022 -3.13986</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="216">2.88838 2.69425 2.35083 2.65232 2.76850 2.89421 2.89320 2.90719 2.66362 2.65800 2.63919 2.72044 2.08721 2.08344 2.08327 2.81113 2.66358 2.71007 2.07033 2.62737 2.06991 2.67663 2.06970 2.73857 2.70282 2.71668 2.69375 2.66932 2.06895 2.07126 2.68459 2.07062 2.06963 2.64038 2.07240 2.64907 2.06881 2.70997 2.06705 2.09269 2.09247 2.07836 1.93103 2.06069 1.78823 1.87660 1.84873 1.96898 1.94973 2.01133 1.91791 2.26164 2.10358 2.14075 2.06679 2.07560 1.93721 1.92624 1.91321 1.90639 1.88908 1.89073 1.91289 2.12846 2.24183 2.11797 2.10629 2.05892 2.13498 1.87356 2.27464 2.11386 2.07976 2.08948 2.06109 2.11670 2.10531 2.08461 2.13140 2.06717 2.06318 2.08685 2.13315 2.05585 2.09903 2.12830 2.11115 2.09751 2.07452 2.11517 2.08557 2.08244 2.10218 2.09476 2.08624 2.12017 2.07698 2.08603 2.10321 2.10458 2.07539 2.02157 2.16016 2.10145 2.08752 2.08956 2.10610 1.94565 1.94557 1.83171 1.91459 1.91216 1.91236 0.04538 2.12387 -2.00004 3.10938 -0.03428 3.13271 -0.00872 1.07994 -1.06605 -3.13475 -0.04032 3.11360 -2.05276 1.10116 1.93155 -1.19771 2.15410 -0.99665 -2.17040 0.96203 0.09750 -3.05326 3.09746 -1.06958 1.01156 1.16367 -3.00337 -0.92223 -1.11355 1.00260 3.08373 0.02217 -3.12226 -3.13046 0.00831 3.12080 -0.03399 -0.00734 3.12106 3.13110 -0.01538 -0.00129 3.13542 -3.13447 0.02041 -0.00169 -3.12999 0.00743 -3.13645 -3.13110 0.00821 -0.00316 3.14127 3.13503 -0.00372 0.00184 3.14042 -3.13499 0.00358 0.00409 -3.13355 3.13232 -0.00532 0.00166 3.13893 -3.12683 0.01044 0.00049 3.13910 -3.13819 0.00041 -3.13856 -0.00007 0.00004 3.13853 -0.00343 3.13426 3.14123 -0.00427 -0.00051 -3.13931 3.13797 -0.00082 -0.00259 -3.14024 3.13611 -0.00154 0.00334 3.14102 -3.13393 0.00374 -0.00040 3.13958 -3.13888 0.00111 -3.14129 0.00015 -0.00245 3.13899 -3.14145 0.00176 0.00031 -3.13966</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000087 0.000011 0.002257 0.000587</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">-7.989873e-08</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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">4 10 10 21 23 5 6 7 8 12 9 11 24 25 26 10 15 13 27 16 28 17 29 14 19 16 20 18 30 31 18 32 33 22 34 21 35 22 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.5283 1.426 1.244 1.4035 1.465 1.5316 1.531 1.5385 1.4095 1.4066 1.3966 1.4396 1.1045 1.1025 1.1024 1.4876 1.4095 1.4341 1.0956 1.3903 1.0953 1.4164 1.0952 1.4492 1.4302 1.4376 1.4254 1.4125 1.0948 1.0961 1.4206 1.0957 1.0952 1.3972 1.0967 1.4018 1.0948 1.4341 1.0938 1.1074 1.1073 1.0998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">4 21 1 1 1 5 5 6 4 4 8 4 4 9 4 4 4 24 24 25 5 5 10 6 6 13 1 1 2 6 6 16 5 5 17 9 9 14 13 13 16 8 8 18 11 11 14 12 12 18 15 15 17 13 13 22 14 14 21 3 3 20 19 19 21 3 3 3 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">10 23 5 6 7 6 7 7 8 12 12 9 11 11 24 25 26 25 26 26 10 15 15 13 27 27 2 8 8 16 28 28 17 29 29 14 19 19 16 20 20 18 30 30 14 31 31 18 32 32 17 33 33 22 34 34 21 35 35 20 22 22 21 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">110.6384 118.0714 102.4633 107.523 105.9328 112.8203 111.7044 115.2295 109.8867 129.5838 120.5258 122.6526 118.4216 118.9238 110.99 110.3605 109.6228 109.2257 108.2398 108.3353 109.6038 121.9522 128.4438 121.3508 120.683 117.9656 122.3168 107.3403 130.3428 121.1153 119.1535 119.7269 118.0923 121.2781 120.6253 119.4388 122.1225 118.4385 118.2108 119.5676 122.2214 117.7916 120.265 121.9432 120.9601 120.1808 118.8588 121.1905 119.4952 119.3138 120.4459 120.0212 119.5324 121.4782 119.0028 119.5188 120.5066 120.584 118.9092 115.8289 123.7692 120.4019 119.6072 119.7247 120.6681 111.4806 111.4752 104.9519 109.6874 109.5601 109.5716</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">10 10 10 4 4 23 23 21 21 21 1 1 6 6 7 7 1 1 5 5 7 7 1 1 1 5 5 5 6 6 6 4 4 12 12 4 4 8 8 4 4 11 11 4 4 9 9 5 5 15 15 5 5 10 10 6 6 27 27 6 6 28 28 5 5 29 29 9 9 19 19 9 9 14 14 13 13 20 20 13 13 16 16 8 8 30 30 12 12 32 32 13 13 34 34 14 14 35 35 3 3 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">4 4 4 10 10 21 21 23 23 23 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 19 19 19 19 16 16 16 16 20 20 20 20 18 18 18 18 18 18 18 18 22 22 22 22 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">5 6 7 2 8 20 22 37 38 39 8 12 8 12 8 12 9 11 9 11 9 11 24 25 26 24 25 26 24 25 26 10 15 10 15 17 29 17 29 13 27 13 27 16 28 16 28 1 2 1 2 18 30 18 30 14 19 14 19 14 31 14 31 18 32 18 32 16 20 16 20 22 34 22 34 11 31 11 31 21 35 21 35 17 33 17 33 15 33 15 33 21 36 21 36 3 22 3 22 19 36 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">2.6126 121.7114 -114.5792 178.149 -1.9703 179.4731 -0.52 61.8897 -61.057 -179.5891 -2.325 178.3895 -117.6367 63.0778 110.6644 -68.621 123.4384 -57.0827 -124.3275 55.1515 5.5988 -174.9223 177.4977 -61.2653 57.9796 66.6925 -172.0705 -52.8256 -63.7744 57.4626 176.7075 1.2816 -178.8804 -179.3577 0.4803 178.7942 -1.9634 -0.4257 178.8166 179.4088 -0.8653 -0.0676 179.6583 -179.603 1.1502 -0.1042 -179.3511 0.4222 -179.7101 -179.4023 0.4655 -0.1814 179.981 179.6237 -0.2139 0.1074 179.9313 -179.6257 0.1983 0.2346 -179.5453 179.4772 -0.3027 0.0972 179.848 -179.1503 0.6005 0.0195 179.8482 -179.8109 0.0178 -179.8176 0.0049 0.008 179.8305 -0.1888 179.5939 179.9873 -0.23 -0.0284 -179.8681 179.7932 -0.0465 -0.151 -179.9241 179.6837 -0.0894 0.1935 179.9677 -179.5577 0.2165 -0.0232 179.8906 -179.8448 0.069 -179.9801 0.0134 -0.1377 179.8557 -179.9946 0.0924 0.0125</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.4498"
                                 y3="-1.6695"
                                 z3="-0.6657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.3409"
                                 y3="-2.2969"
                                 z3="0.5108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.9363"
                                 y3="-0.0551"
                                 z3="0.8667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.7239"
                                 y3="-0.4382"
                                 z3="-0.9896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.5431"
                                 y3="0.5827"
                                 z3="-0.2734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.2942"
                                 y3="-0.5302"
                                 z3="-0.4681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.8420"
                                 y3="-0.2815"
                                 z3="-2.5123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.6072"
                                 y3="-0.0283"
                                 z3="0.3634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.7043"
                                 y3="0.2665"
                                 z3="-1.0287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.5587"
                                 y3="-1.4584"
                                 z3="0.1101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.0132"
                                 y3="-1.4081"
                                 z3="0.5670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.3799"
                                 y3="1.9565"
                                 z3="-0.1878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.0260"
                                 y3="0.1941"
                                 z3="-0.5597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.3391"
                                 y3="-0.6986"
                                 z3="0.4929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.5399"
                                 y3="0.6730"
                                 z3="1.1059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.3211"
                                 y3="-1.4928"
                                 z3="1.0455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.3059"
                                 y3="2.6936"
                                 z3="0.5569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.3787"
                                 y3="2.0553"
                                 z3="1.2004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.0439"
                                 y3="0.9887"
                                 z3="-1.1121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.6610"
                                 y3="-0.7706"
                                 z3="0.9618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.6599"
                                 y3="0.0258"
                                 z3="0.4009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.3519"
                                 y3="0.9038"
                                 z3="-0.6340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.9073"
                                 y3="0.7882"
                                 z3="0.2490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.4792"
                                 y3="0.6879"
                                 z3="-2.8694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.2810"
                                 y3="-1.0700"
                                 z3="-3.0280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.8847"
                                 y3="-0.3797"
                                 z3="-2.8397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.4692"
                                 y3="0.9649"
                                 z3="-1.8282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.7416"
                                 y3="-2.0344"
                                 z3="1.0329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.5569"
                                 y3="2.4587"
                                 z3="-0.6847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.3681"
                                 y3="0.1765"
                                 z3="1.5984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.5387"
                                 y3="-2.1841"
                                 z3="1.8570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.1961"
                                 y3="3.7716"
                                 z3="0.6381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.0887"
                                 y3="2.6446"
                                 z3="1.7740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.8252"
                                 y3="1.6819"
                                 z3="-1.9219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.9185"
                                 y3="-1.4519"
                                 z3="1.7708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.0779"
                                 y3="1.5507"
                                 z3="-1.1144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.6775"
                                 y3="1.8479"
                                 z3="0.4045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.0384"
                                 y3="0.5426"
                                 z3="-0.8103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.8651"
                                 y3="0.5936"
                                 z3="0.7427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 16 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2121999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16O3/c1-20(18-6-4-3-5-17(18)19(21)23-20)15-9-7-14-12-16(22-2)10-8-13(14)11-15/h3-12H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,23,18,17,15,12,16,19,11,22,9,20,13,14,6,21,8,5,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:39OO1OCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s1s2s8;s6;s5;s9;s13;s8;s11s14;s12;s15s17;s13;s14;s3s20;s19s21;s3;s7;s7;s7;s9;s11;s12;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.842515 7.139016 8.372939 4.700297 7.164525 6.710416 10.879643 5.941707 8.744297 10.625405 2.396649 4.322522 0.000000 9.839971 11.772672 2.093900 8.817783 9.331653 7.417641 9.253321 10.454514 6.343028 10.760952 7.418951 9.077395 5.030029 5.031321 11.300549 6.345248 10.020315 11.086750 4.030056 4.033162 2.718597 2.716288 1.095423 8.865426 9.145158 10.340344 6.656397 8.397034 8.328552 12.219470 6.691341 10.061966 11.872393 4.503322 4.513041 2.225782 0.000000 9.743728 11.802395 2.093848 8.818845 9.596615 7.418559 9.079507 10.725311 6.343875 10.823570 7.419947 9.544160 5.030746 5.032130 11.736518 6.346209 10.653665 11.691080 4.030647 4.033815 2.718704 2.716400 1.095273 8.764161 8.759628 10.170399 6.660994 8.400400 8.807179 12.643461 6.692988 10.829095 12.576310 4.503855 4.513744 2.225377 1.819284 0.000000 10.653749 12.545725 2.038739 9.798694 10.457686 8.324851 10.275632 11.495403 7.383895 11.623859 8.104937 10.377059 5.995910 5.680568 12.410570 6.875223 11.368191 12.339234 5.180768 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6567579 0.1221679 0.1158163</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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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="262">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
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                  </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="-2.270857"
                                 y3="-1.651086"
                                 z3="-0.956612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.106526"
                                 y3="-2.689674"
                                 z3="0.057881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.010136"
                                 y3="0.039491"
                                 z3="1.019618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.713585"
                                 y3="-0.234209"
                                 z3="-1.089333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.675669"
                                 y3="0.58205"
                                 z3="-0.221092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.284395"
                                 y3="-0.247686"
                                 z3="-0.540456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.840838"
                                 y3="0.131918"
                                 z3="-2.578192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.686787"
                                 y3="-0.255484"
                                 z3="0.291668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.817009"
                                 y3="0.159496"
                                 z3="-1.296485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.454805"
                                 y3="-1.653121"
                                 z3="-0.1618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.074664"
                                 y3="-0.688488"
                                 z3="0.813863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.665731"
                                 y3="1.956161"
                                 z3="0.079085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.142805"
                                 y3="0.147251"
                                 z3="-0.74992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.346931"
                                 y3="-0.298498"
                                 z3="0.613867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.723546"
                                 y3="0.240407"
                                 z3="1.107744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.198591"
                                 y3="-0.715408"
                                 z3="1.371639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.70156"
                                 y3="2.467296"
                                 z3="0.89884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.722581"
                                 y3="1.620717"
                                 z3="1.407762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.282428"
                                 y3="0.559233"
                                 z3="-1.50962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.663987"
                                 y3="-0.314865"
                                 z3="1.158842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.759097"
                                 y3="0.09564"
                                 z3="0.385939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.568863"
                                 y3="0.538317"
                                 z3="-0.964754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.190198"
                                 y3="0.446312"
                                 z3="0.252769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.499611"
                                 y3="1.166211"
                                 z3="-2.761837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.246573"
                                 y3="-0.5615"
                                 z3="-3.19588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.89576"
                                 y3="0.056262"
                                 z3="-2.889191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.691191"
                                 y3="0.495043"
                                 z3="-2.33181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.934436"
                                 y3="-1.018815"
                                 z3="1.406696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.87544"
                                 y3="2.614647"
                                 z3="-0.29692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.49524"
                                 y3="-0.43512"
                                 z3="1.490919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.341633"
                                 y3="-1.060918"
                                 z3="2.401946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.714762"
                                 y3="3.53395"
                                 z3="1.149212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.510284"
                                 y3="2.044676"
                                 z3="2.039621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.138928"
                                 y3="0.895604"
                                 z3="-2.543523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.837509"
                                 y3="-0.650439"
                                 z3="2.186368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.420439"
                                 y3="0.858037"
                                 z3="-1.572268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.127355"
                                 y3="1.508163"
                                 z3="-0.055313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.333943"
                                 y3="-0.193172"
                                 z3="-0.639713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.036605"
                                 y3="0.312403"
                                 z3="0.94214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 16 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2121999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16O3/c1-20(18-6-4-3-5-17(18)19(21)23-20)15-9-7-14-12-16(22-2)10-8-13(14)11-15/h3-12H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,23,18,17,15,12,16,19,11,22,9,20,13,14,6,21,8,5,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:39OO1OCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s1s2s8;s6;s5;s9;s13;s8;s11s14;s12;s15s17;s13;s14;s3s20;s19s21;s3;s7;s7;s7;s9;s11;s12;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.340414 0.000000 8.679769 10.522363 0.000000 1.528302 3.615463 8.011145 0.000000 2.385740 3.581808 8.790731 1.531577 0.000000 2.467539 4.574931 6.491334 1.531023 2.551205 0.000000 2.448171 4.477008 8.636583 1.538487 2.540764 2.592100 0.000000 2.347502 2.481152 9.728682 2.408557 1.409520 3.502680 3.434196 0.000000 3.595641 5.847501 5.687469 2.569400 3.678834 1.396591 2.950878 4.793602 0.000000 1.425995 1.243962 9.687404 2.430119 2.367817 3.488571 3.410309 1.487561 4.777184 0.000000 2.980678 4.564227 6.131646 2.552369 3.074187 1.439609 3.911326 3.675271 2.442893 3.647984 0.000000 3.773701 4.864167 8.934702 2.658854 1.406551 3.303261 3.327075 2.445224 4.153273 3.702375 3.774612 0.000000 4.770446 6.910486 4.254306 3.890046 4.866868 2.468026 4.383175 5.935592 1.434092 5.909354 2.839198 5.203982 0.000000 5.061607 6.904632 3.701073 4.403727 5.167111 2.873834 5.283172 6.042468 2.489953 6.008062 2.460938 5.522343 1.449232 0.000000 3.722229 3.173058 10.735924 3.756631 2.465020 4.760342 4.680587 1.409523 6.040249 2.609002 4.749875 2.869939 7.113815 7.108163 0.000000 4.281742 5.811020 4.883109 3.843008 4.385212 2.464573 5.055419 5.024420 2.833717 4.988471 1.390330 4.872471 2.477243 1.437608 6.004576 0.000000 4.738214 5.240758 10.011287 3.899104 2.420920 4.595620 4.583233 2.789696 5.528368 4.261887 4.808385 1.416404 6.500587 6.656957 2.459091 5.862135 0.000000 4.722912 4.558637 10.855512 4.327851 2.814576 5.194610 5.138948 2.416333 6.335232 3.845620 5.223818 2.471545 7.345762 7.368287 1.412539 6.365459 1.420626 0.000000 6.002524 8.222474 3.756004 5.076054 6.095879 3.783202 5.250933 7.244195 2.506692 7.218132 4.269127 6.313160 1.430249 2.473874 8.428989 3.777398 7.630037 8.585920 0.000000 6.440731 8.199555 2.376839 5.829158 6.549803 4.299052 6.668444 7.401987 3.789319 7.362896 3.773078 6.810931 2.484134 1.425448 8.406049 2.506770 7.877774 8.610631 2.833783 0.000000 7.367072 9.298649 1.403496 6.646867 7.475349 5.139348 7.235090 8.453706 4.286571 8.415841 4.915610 7.660534 2.852687 2.454759 9.511177 3.782408 8.801735 9.657753 2.447164 1.401842 0.000000 7.181596 9.312791 2.502764 6.330992 7.282733 4.934769 6.622130 8.388354 3.785494 8.356218 5.121608 7.445753 2.466747 2.851190 9.525380 4.288274 8.694472 9.650459 1.397223 2.460972 1.434058 0.000000 9.765923 11.725543 1.464959 9.030044 9.878173 7.548535 9.469572 10.899672 6.565059 10.857973 7.374335 9.972420 5.154707 4.913488 11.946157 6.204903 11.096494 12.026119 4.288291 3.719479 2.459869 2.891751 0.000000 3.433776 5.441936 8.483230 2.191855 2.860025 2.900067 1.104501 4.016074 2.920181 4.304836 4.272705 3.170913 4.284073 5.323216 5.120989 5.282652 4.465642 5.289581 4.980397 6.650418 7.087033 6.360041 9.225989 0.000000 2.692708 4.826532 8.413764 2.182374 3.492762 2.841749 1.102506 4.267468 2.895842 3.908141 4.179418 4.367839 4.239449 5.243721 5.590490 5.183121 5.653963 6.167513 4.960983 6.567955 7.023484 6.325094 9.169949 1.799280 0.000000 2.653375 4.206109 9.725947 2.172878 2.728305 3.525361 1.102409 3.292533 4.041289 3.266984 4.714430 3.531740 5.474660 6.315305 4.398886 5.959351 4.561971 4.924287 6.350291 7.717163 8.326156 7.723758 10.571216 1.788139 1.787598 0.000000 3.907783 6.234672 6.303235 2.803302 3.974727 2.170798 2.569773 5.158743 1.095591 5.149062 3.447106 4.383630 2.174976 3.471052 6.419871 3.929146 5.798547 6.675363 2.719306 4.655978 4.908518 4.111819 6.994249 2.331309 2.370195 3.656422 0.000000 2.787653 3.830564 7.035405 2.729989 2.871298 2.192850 4.245595 3.066170 3.429746 3.035586 1.095342 3.689230 3.934477 3.451783 4.004044 2.154783 4.479717 4.617052 5.364426 4.658591 5.890694 6.191505 8.335936 4.740298 4.635759 4.843266 4.348661 0.000000 4.334515 5.765366 8.399227 2.961435 2.185765 3.283852 3.371844 3.444571 3.778382 4.552636 3.922669 1.095237 4.737040 5.210026 3.965073 4.829392 2.187755 3.464109 5.683218 6.433237 7.129430 6.803395 9.337539 2.883578 4.345957 3.782361 3.901422 4.121873 0.000000 4.226775 3.010837 11.524802 4.582465 3.451897 5.595938 5.498531 2.177378 6.925870 2.894544 5.468569 3.964545 7.981244 7.892246 1.094839 6.700759 3.462927 2.197813 9.329492 9.166035 10.327349 10.405003 12.776161 6.051053 6.327182 5.117042 7.331466 4.598775 5.059684 0.000000 4.967725 6.150603 4.991659 4.712412 5.071330 3.458763 6.029324 5.512441 3.929762 5.470769 2.160233 5.527876 3.469266 2.188409 6.336781 1.096070 6.335725 6.704793 4.657458 2.737742 4.132914 4.930237 6.410649 6.300589 6.187397 6.870205 5.025190 2.484509 5.580610 6.925636 0.000000 5.779614 6.330716 10.334490 4.818176 3.416308 5.378026 5.383210 3.885354 6.156729 5.356494 5.584957 2.176018 7.027626 7.191549 3.444820 6.499812 1.095724 2.177844 8.054749 8.322224 9.176647 9.058759 11.369049 5.080294 6.460998 5.392011 6.384739 5.340803 2.513866 4.363528 6.946170 0.000000 5.755862 5.320892 11.738026 5.422047 3.909621 6.262718 6.200618 3.416316 7.397171 4.769166 6.206338 3.455867 8.363703 8.322203 2.177782 7.285140 2.179787 1.095200 9.597678 9.513698 10.582702 10.624716 12.924776 6.317531 7.237531 5.923066 7.743969 5.542919 4.358484 2.539820 7.531583 2.496931 0.000000 6.186251 8.492239 4.655399 5.190186 6.269095 4.127776 5.038104 7.480221 2.736470 7.459620 4.910047 6.457316 2.183874 3.467312 8.693649 4.657120 7.817439 8.828463 1.096674 3.930450 3.441895 2.159833 4.943066 4.651551 4.667048 6.102577 2.489315 5.988449 5.757275 9.622703 5.613904 8.220111 9.855681 0.000000 6.942028 8.473288 2.560785 6.458955 7.052402 4.958615 7.453639 7.769228 4.680778 7.726390 4.146120 7.316224 3.482831 2.195095 8.674600 2.762587 8.259271 8.890417 3.928326 1.094773 2.155807 3.446388 4.022709 7.501319 7.404349 8.461538 5.623644 4.849231 7.033156 9.361101 2.538575 8.696067 9.729666 5.024951 0.000000 8.113616 10.295955 2.781300 7.233293 8.212723 5.901897 7.366497 9.362466 4.664289 9.330879 6.187206 8.325803 3.453166 3.945024 10.510203 5.382037 9.586812 10.599203 2.159700 3.452504 2.202997 1.093836 2.575330 7.028309 7.007157 8.457913 4.803588 7.265069 7.611967 11.410847 6.009445 9.900448 11.573010 2.479928 4.348392 0.000000 9.955882 11.993112 2.135568 9.070131 9.848069 7.632327 9.417402 10.962506 6.571140 11.044781 7.579566 9.804250 5.213473 5.154055 11.975131 6.490817 10.913100 11.940446 4.218880 4.097868 2.792592 2.883326 1.107426 9.048024 9.179833 10.516735 6.901671 8.574122 9.073753 12.864568 6.790647 11.095323 12.821330 4.740672 4.528552 2.374317 0.000000 9.719986 11.730451 2.135410 9.058786 10.048311 7.619179 9.382963 11.060192 6.559433 10.897566 7.566087 10.253282 5.203455 5.143232 12.191170 6.477716 11.455460 12.362933 4.211606 4.088787 2.786611 2.878610 1.107306 9.186022 8.960742 10.477079 6.889339 8.557778 9.634007 13.007155 6.775873 11.796846 13.310182 4.733717 4.518946 2.374068 1.810730 0.000000 10.663223 12.539936 2.046231 9.974561 10.778620 8.470586 10.487573 11.755150 7.560251 11.710443 8.173795 10.862173 6.134103 5.731784 12.761429 6.928153 11.934403 12.834536 5.354835 4.422693 3.331427 3.963902 1.099804 10.265858 10.201191 11.587118 8.044080 9.081164 10.251060 13.563583 6.988541 12.186709 13.701220 6.039637 4.484147 3.669372 1.803189 1.803219 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6606525 0.1142195 0.1121021</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= 249 249 250 250 250 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 14535 NPrTT= 75222 LenC2= 12163 LenP2D= 38845.</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= 262 RedAO= T EigKep= 3.92D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 251 251 251 251 251 MxSgAt= 39 MxSgA2= 39.</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">-995.738333271421</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.756649042947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018315771526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.937746217862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181097174915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.468379883625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.469366334238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.063838127086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.595458243461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.094553905798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030715778712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.098635971790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004082065992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.098757634976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121663186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.098769337766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011702789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.098772776827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003439062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.098815025589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042248762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.098815255317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000229727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.098815229212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000026105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.098815489489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000260277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.098815510580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.098815511183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.098815511311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.098815511331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-996.098815511</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.928225260624e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.880252154960e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.111815275931e+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">Keep J ints in memory in canonical form, NReq=602845651.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      228228 IEndB=      228228 NGot=  2818572288 MDV=  2224822230</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2224822230 LenY=  2224753145</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">1.47651231e+00 2.40747458e+00 -6.45011880e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020526692 -0.042551299 -0.016399637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025664770 -0.043831713 0.009973690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014791735 -0.018595699 0.024371143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003430059 0.003673479 -0.012886613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004387763 0.017370209 0.001626970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011870383 0.013611009 -0.025723718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002200875 -0.002739989 -0.007865568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005427991 0.001011363 0.003791792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016296070 -0.000212228 -0.002285982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001057791 0.030016329 0.005834864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013903042 -0.016292789 0.026104278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008791675 0.009088834 -0.005281728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006297191 0.008210007 -0.009855099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011508464 -0.005338712 0.008373553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011228420 0.003903651 0.008064592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019678207 -0.009685093 0.005535859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000429225 0.008007038 0.000856209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006475476 0.008088939 0.005803668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015936340 0.006799118 -0.002271704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017397413 -0.004126989 0.009446048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010187148 -0.007783928 0.005543090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022060917 0.022182726 -0.030418802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020447554 0.003619568 0.002289948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002887417 0.005245938 0.000428443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004344171 -0.003188565 -0.000205693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005343051 0.000992815 0.002696886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000644461 0.002688565 -0.005281311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005895046 -0.002693422 -0.001707456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006354405 0.003466459 -0.002604736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004614673 -0.005803000 0.002248741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003219212 -0.002694936 0.003709459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000589324 0.006012066 0.000514137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003745198 0.003697491 0.003247225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002947213 0.002746668 -0.003975675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001658415 -0.002593469 0.003196772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006544536 0.001143533 0.000632729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002525987 0.007895269 -0.003511746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000977907 0.002371409 -0.008686884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002332448 -0.003710653 0.004672255</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043831713</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011625682</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-996.122964180319</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.123002937920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038757601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.123001313677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001624243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.123003198709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001885032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.123003220813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.123003244029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.123003244622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.123003244645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.123003244678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-996.123003245</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.912012967535e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.815329398097e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.080458363208e+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">Keep J ints in memory in canonical form, NReq=602845651.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      228228 IEndB=      228228 NGot=  2818572288 MDV=  2224822230</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2224822230 LenY=  2224753145</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="262">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="262">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="262">-18.797882 -18.797221 -18.755906 -10.023824 -9.989863 -9.971795 -9.956842 -9.938091 -9.933446 -9.931698 -9.930571 -9.929903 -9.927873 -9.923538 -9.923203 -9.920359 -9.917721 -9.917363 -9.913904 -9.910137 -9.908841 -9.905297 -9.904112 -0.995841 -0.973443 -0.933630 -0.806199 -0.801131 -0.762734 -0.730221 -0.712041 -0.708364 -0.692702 -0.675566 -0.667525 -0.632644 -0.605737 -0.590643 -0.571980 -0.559411 -0.546801 -0.537638 -0.519315 -0.484231 -0.477650 -0.465485 -0.458431 -0.434084 -0.432539 -0.424865 -0.421555 -0.418495 -0.407638 -0.404888 -0.395138 -0.391285 -0.380894 -0.374634 -0.368511 -0.364564 -0.362471 -0.357910 -0.351069 -0.341486 -0.339252 -0.334891 -0.325595 -0.318448 -0.311900 -0.303243 -0.301872 -0.283689 -0.273553 -0.259531 -0.249066 -0.245398 -0.243208 -0.224002 -0.215671 -0.187815 -0.089107 -0.075730 -0.059086 -0.046910 -0.015536 -0.000338 0.030127 0.037851 0.069792 0.073028 0.085486 0.089283 0.092842 0.094405 0.105529 0.108810 0.113540 0.119863 0.123670 0.127526 0.134252 0.139029 0.146758 0.149119 0.151470 0.156166 0.163166 0.169497 0.175092 0.181718 0.187440 0.192690 0.196099 0.200838 0.208428 0.221914 0.224107 0.225393 0.230931 0.236773 0.241508 0.243119 0.253040 0.260022 0.271340 0.276584 0.280336 0.282433 0.284984 0.291712 0.303732 0.308498 0.314700 0.315173 0.326326 0.326666 0.328549 0.336528 0.343096 0.349604 0.352128 0.355267 0.361730 0.366208 0.371259 0.373462 0.377583 0.380683 0.384814 0.394357 0.400615 0.404566 0.407927 0.410973 0.416079 0.421102 0.427920 0.431200 0.441953 0.445629 0.450715 0.455038 0.463866 0.471017 0.478243 0.488369 0.502095 0.510024 0.514063 0.526262 0.543551 0.546270 0.551228 0.562087 0.569939 0.587294 0.599378 0.605649 0.615075 0.624913 0.648712 0.653063 0.668074 0.673873 0.699384 0.715368 0.727271 0.732445 0.752742 0.780657 0.782039 0.794961 0.799970 0.811498 0.820834 0.838453 0.849977 0.856224 0.876736 0.888378 0.911750 0.917262 0.929833 0.943105 0.947397 0.962434 0.971353 0.983423 0.989162 0.996933 1.017789 1.039371 1.041348 1.058112 1.062450 1.092969 1.095287 1.100258 1.114014 1.118562 1.124090 1.155586 1.162376 1.176235 1.188258 1.218001 1.231818 1.254434 1.275363 1.314625 1.338086 1.357190 1.433317 1.447932 1.457942 1.499099 1.695215 1.781899 1.798679 22.250888 22.346703 22.470301 22.483641 22.506646 22.541942 22.556208 22.564413 22.581955 22.599269 22.605465 22.657852 22.683781 22.687735 22.696682 22.734136 22.766591 22.768124 22.784009 22.798714 41.537050 41.553446 41.568988</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="262">29.116487 29.115606 29.116956 15.955651 15.958372 15.956796 15.958327 15.951734 15.951302 15.956045 15.954626 15.954573 15.956132 15.954092 15.953783 15.952986 15.954130 15.954413 15.952760 15.953767 15.954012 15.952993 15.955137 2.436343 2.539115 2.686877 1.579419 1.505700 1.580116 1.622873 1.655226 1.637142 1.652155 1.604899 1.623664 1.630197 1.628617 1.603855 1.543590 1.568763 1.390222 1.714556 1.370631 1.470996 1.429057 1.240493 1.522404 1.460930 1.421794 1.404089 1.369782 1.157808 1.271753 1.253259 1.385145 1.408968 1.223966 1.821094 1.417694 1.286577 1.621054 0.977292 1.338234 1.400819 1.231931 1.494304 1.481918 1.365686 1.734613 1.973778 1.604386 1.985033 1.335218 1.471514 1.294516 1.962209 1.450851 2.384113 1.352796 1.579934 1.766258 1.449980 1.455050 1.630601 1.416013 1.962426 2.021999 1.913651 2.060661 1.172328 1.204230 1.283187 1.298845 1.796735 1.176622 1.205698 1.416476 1.197808 1.524062 1.257815 1.756332 1.294847 1.535494 1.240637 1.172255 1.685027 1.196124 1.631716 1.238938 1.737121 1.705207 1.484205 1.529803 1.304695 1.438734 1.274538 1.134876 1.139653 1.468618 1.340163 1.416627 1.328116 1.493750 1.285967 1.434263 1.384137 1.639975 1.589149 1.838092 1.835959 1.625458 1.976380 1.826088 1.660143 1.644651 1.728473 1.762754 1.685645 1.803809 1.566808 1.826818 1.826992 1.563277 2.187626 1.753958 1.791153 1.649446 1.859688 1.907918 1.741388 2.035715 1.797131 1.747753 1.582140 2.142727 1.989715 1.984623 1.920134 1.969914 2.148226 2.004205 1.987855 1.893221 2.133814 1.926247 1.980765 2.130544 2.320645 1.812008 1.845025 2.080192 2.235855 1.801812 2.711928 1.813142 2.190211 2.341221 3.127183 2.335119 2.813714 2.134892 2.527225 2.418953 3.023981 2.719959 2.246398 2.666684 2.405722 2.396784 2.530285 2.575855 2.391942 2.325478 2.436954 2.586612 2.478841 2.526242 2.922355 2.794967 2.704317 2.940747 2.806743 2.681488 2.937898 2.881472 2.894266 2.819206 2.886924 2.723757 2.873857 2.891723 2.500435 2.954774 2.729222 2.972879 2.797157 2.858401 2.838323 2.632093 2.903089 2.693629 2.983010 2.844547 2.730687 2.776048 2.947435 2.922999 2.934376 2.832340 2.823946 3.241399 2.902899 2.941654 2.927082 3.036694 2.992746 5.109200 5.378386 5.388112 57.411256 57.407712 57.407154 57.405402 57.390748 57.403863 57.401882 57.402636 57.410177 57.409127 57.397265 57.399355 57.400112 57.406527 57.392024 57.403639 57.389975 57.397730 57.393431 57.381565 105.846767 105.841572 105.839472</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.912012967535D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6569.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-31T14:48:39.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.237989 -0.198933 -0.234259 0.012038 0.348680 0.518763 -0.731660 0.022088 -0.609496 0.092489 -0.416173 -0.389326 0.402115 0.436779 -0.370751 -0.442912 -0.234148 -0.221647 -0.482362 -0.568312 0.357635 -0.410731 -0.564611 0.213234 0.255429 0.249095 0.232863 0.264194 0.247269 0.275857 0.246195 0.237236 0.240262 0.240377 0.264502 0.255602 0.223151 0.223898 0.253558</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-9.97180 -9.95684 -9.93809 -9.93345 -9.93170 -9.93057 -9.92990 -9.92787 -9.92354 -9.92320 -9.92036 -9.91772 -9.91736 -9.91390 -9.91014 -9.90884 -9.90530 -9.90411 -0.99584 -0.97344 -0.93363 -0.80620 -0.80113 -0.76273 -0.73022 -0.71204 -0.70836 -0.69270 -0.67557 -0.66752 -0.63264 -0.60574 -0.59064 -0.57198 -0.55941 -0.54680 -0.53764 -0.51931 -0.48423 -0.47765 -0.46549 -0.45843 -0.43408 -0.43254 -0.42487 -0.42156 -0.41849 -0.40764 -0.40489 -0.39514 -0.39128 -0.38089 -0.37463 -0.36851 -0.36456 -0.36247 -0.35791 -0.35107 -0.34149 -0.33925 -0.33489 -0.32560 -0.31845 -0.31190 -0.30324 -0.30187 -0.28369 -0.27355 -0.25953 -0.24907 -0.24540 -0.24321 -0.22400 -0.21567 -0.18781</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="182">-0.08911 -0.07573 -0.05909 -0.04691 -0.01554 -0.00034 0.03013 0.03785 0.06979 0.07303 0.08549 0.08928 0.09284 0.09440 0.10553 0.10881 0.11354 0.11986 0.12367 0.12753 0.13425 0.13903 0.14676 0.14912 0.15147 0.15617 0.16317 0.16950 0.17509 0.18172 0.18744 0.19269 0.19610 0.20084 0.20843 0.22191 0.22411 0.22539 0.23093 0.23677 0.24151 0.24312 0.25304 0.26002 0.27134 0.27658 0.28034 0.28243 0.28498 0.29171 0.30373 0.30850 0.31470 0.31517 0.32633 0.32667 0.32855 0.33653 0.34310 0.34960 0.35213 0.35527 0.36173 0.36621 0.37126 0.37346 0.37758 0.38068 0.38481 0.39436 0.40062 0.40457 0.40793 0.41097 0.41608 0.42110 0.42792 0.43120 0.44195 0.44563 0.45071 0.45504 0.46387 0.47102 0.47824 0.48837 0.50210 0.51002 0.51406 0.52626 0.54355 0.54627 0.55123 0.56209 0.56994 0.58729 0.59938 0.60565 0.61507 0.62491 0.64871 0.65306 0.66807 0.67387 0.69938 0.71537 0.72727 0.73245 0.75274 0.78066 0.78204 0.79496 0.79997 0.81150 0.82083 0.83845 0.84998 0.85622 0.87674 0.88838 0.91175 0.91726 0.92983 0.94310 0.94740 0.96243 0.97135 0.98342 0.98916 0.99693 1.01779 1.03937 1.04135 1.05811 1.06245 1.09297 1.09529 1.10026 1.11401 1.11856 1.12409 1.15559 1.16238 1.17623 1.18826 1.21800 1.23182 1.25443 1.27536 1.31462 1.33809 1.35719 1.43332 1.44793 1.45794 1.49910 1.69521 1.78190 1.79868 22.25089 22.34670 22.47030 22.48364 22.50665 22.54194 22.55621 22.56441 22.58196 22.59927 22.60546 22.65785 22.68378 22.68774 22.69668 22.73414 22.76659 22.76812 22.78401 22.79871 41.53705 41.55345 41.56899</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="262">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="262">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="262">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.237847 -0.210294 -0.265046 -0.039568 0.350817 0.572144 -0.745416 0.061351 -0.655814 0.099820 -0.390856 -0.409840 0.394128 0.412458 -0.367858 -0.441668 -0.210774 -0.222264 -0.442298 -0.557285 0.329748 -0.367781 -0.536953 0.212948 0.250608 0.252517 0.254387 0.242212 0.251662 0.269880 0.240278 0.233216 0.236464 0.238017 0.265101 0.243413 0.220516 0.222030 0.247845</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">1.30897417e+00 2.44850589e+00 -3.83866205e-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">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">7.1241</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.4936 -12.8147 -4.1425</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.9923 -17.6519 1.6596 -14.4936 -12.8147 -4.1425</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">197.3976 46.3495 7.9787 20.3933 106.2684 -2.1342 -16.6416 -4.7120 18.2341 -16.0619</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8625.8677 -1207.6368 -1089.9262 -101.6588 -414.8003 -262.4370 -16.2037 32.0060 -63.3688 -2127.2968 -1909.2581 -378.1454 23.4923 -33.7290 -24.6246</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-996.1230032</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.872E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.43E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.8899148,-13.1237658,1.233851,-10.7756088,-9.5274023,-3.0798116</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H16O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3089742 2.4485059 -0.3838662</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="-2.27085728"
                        y3="-1.65108553"
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000105710 -0.000049393 0.000053174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000023961 -0.000001370 0.000019151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003051 -0.000018574 0.000027814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000031936 0.000083713 -0.000023790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000003275 -0.000019517 -0.000002278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000007047 -0.000013845 0.000000851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004964 -0.000010565 0.000042927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000022630 0.000002830 0.000016482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000762 0.000013424 -0.000014267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000117217 -0.000004558 -0.000076234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000032718 0.000021848 -0.000025179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004123 0.000006791 -0.000000159</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000020533 0.000008847 -0.000034518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005223 0.000001763 -0.000001730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000013015 0.000003041 0.000019591</array>
                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001750 -0.000002472 0.000001257</array>
                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.19" size="3">0.000015760 0.000002805 0.000013582</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000026698 -0.000008824 0.000035230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000018117 0.000024275 -0.000057052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000011966 -0.000002013 -0.000007290</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001187 -0.000008107 -0.000006748</array>
                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                        y3="-1.01881502"
                        z3="1.40669553"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.87543982"
                        y3="2.61464662"
                        z3="-0.2969205"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.4952405"
                        y3="-0.43511966"
                        z3="1.49091865"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.34163275"
                        y3="-1.06091758"
                        z3="2.40194603"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.71476194"
                        y3="3.53394958"
                        z3="1.14921231"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.51028366"
                        y3="2.0446756"
                        z3="2.03962105"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.13892804"
                        y3="0.89560428"
                        z3="-2.54352334"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.83750871"
                        y3="-0.65043882"
                        z3="2.18636758"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.42043914"
                        y3="0.85803703"
                        z3="-1.57226814"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.12735535"
                        y3="1.50816318"
                        z3="-0.05531302"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.3339429"
                        y3="-0.19317248"
                        z3="-0.6397128"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.03660522"
                        y3="0.31240278"
                        z3="0.94213994"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.2121999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H16O3/c1-20(18-6-4-3-5-17(18)19(21)23-20)15-9-7-14-12-16(22-2)10-8-13(14)11-15/h3-12H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,23,18,17,15,12,16,19,11,22,9,20,13,14,6,21,8,5,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:39OO1OCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s1s2s8;s6;s5;s9;s13;s8;s11s14;s12;s15s17;s13;s14;s3s20;s19s21;s3;s7;s7;s7;s9;s11;s12;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2105</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000156234</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H16O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.27086"
                        y3="-1.65109"
                        z3="-0.95661"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.10653"
                        y3="-2.68967"
                        z3="0.05788"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.01014"
                        y3="0.03949"
                        z3="1.01962"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.71359"
                        y3="-0.23421"
                        z3="-1.08933"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.67567"
                        y3="0.58205"
                        z3="-0.22109"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.2844"
                        y3="-0.24769"
                        z3="-0.54046"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.84084"
                        y3="0.13192"
                        z3="-2.57819"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.68679"
                        y3="-0.25548"
                        z3="0.29167"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.81701"
                        y3="0.1595"
                        z3="-1.29649"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.45481"
                        y3="-1.65312"
                        z3="-0.1618"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.07466"
                        y3="-0.68849"
                        z3="0.81386"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.66573"
                        y3="1.95616"
                        z3="0.07909"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.14281"
                        y3="0.14725"
                        z3="-0.74992"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.34693"
                        y3="-0.2985"
                        z3="0.61387"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.72355"
                        y3="0.24041"
                        z3="1.10774"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.19859"
                        y3="-0.71541"
                        z3="1.37164"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.70156"
                        y3="2.4673"
                        z3="0.89884"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.72258"
                        y3="1.62072"
                        z3="1.40776"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.28243"
                        y3="0.55923"
                        z3="-1.50962"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.66399"
                        y3="-0.31487"
                        z3="1.15884"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.7591"
                        y3="0.09564"
                        z3="0.38594"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.56886"
                        y3="0.53832"
                        z3="-0.96475"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.1902"
                        y3="0.44631"
                        z3="0.25277"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.49961"
                        y3="1.16621"
                        z3="-2.76184"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.24657"
                        y3="-0.5615"
                        z3="-3.19588"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.89576"
                        y3="0.05626"
                        z3="-2.88919"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.69119"
                        y3="0.49504"
                        z3="-2.33181"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.93444"
                        y3="-1.01882"
                        z3="1.4067"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.87544"
                        y3="2.61465"
                        z3="-0.29692"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.49524"
                        y3="-0.43512"
                        z3="1.49092"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.34163"
                        y3="-1.06092"
                        z3="2.40195"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.71476"
                        y3="3.53395"
                        z3="1.14921"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.51028"
                        y3="2.04468"
                        z3="2.03962"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.13893"
                        y3="0.8956"
                        z3="-2.54352"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.83751"
                        y3="-0.65044"
                        z3="2.18637"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.42044"
                        y3="0.85804"
                        z3="-1.57227"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.12735"
                        y3="1.50816"
                        z3="-0.05531"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.33394"
                        y3="-0.19317"
                        z3="-0.63971"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.0366"
                        y3="0.3124"
                        z3="0.94214"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
               </bondArray>
               <formula concise="C 20 H 16 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.2121999999998</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/C20H16O3/c1-20(18-6-4-3-5-17(18)19(21)23-20)15-9-7-14-12-16(22-2)10-8-13(14)11-15/h3-12H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,23,18,17,15,12,16,19,11,22,9,20,13,14,6,21,8,5,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:39OO1OCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s1s2s8;s6;s5;s9;s13;s8;s11s14;s12;s15s17;s13;s14;s3s20;s19s21;s3;s7;s7;s7;s9;s11;s12;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;/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-23365.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=000156234-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000156234</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 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="39">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000135 0.000045 0.041607 0.012921</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">-3.913556e-06</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">1747.5466942888</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">616</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="-2.270857"
                                 y3="-1.651086"
                                 z3="-0.956612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.106526"
                                 y3="-2.689674"
                                 z3="0.057881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.010136"
                                 y3="0.039491"
                                 z3="1.019618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.713585"
                                 y3="-0.234209"
                                 z3="-1.089333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.675669"
                                 y3="0.58205"
                                 z3="-0.221092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.284395"
                                 y3="-0.247686"
                                 z3="-0.540456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.840838"
                                 y3="0.131918"
                                 z3="-2.578192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.686787"
                                 y3="-0.255484"
                                 z3="0.291668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.817009"
                                 y3="0.159496"
                                 z3="-1.296485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.454805"
                                 y3="-1.653121"
                                 z3="-0.1618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.074664"
                                 y3="-0.688488"
                                 z3="0.813863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.665731"
                                 y3="1.956161"
                                 z3="0.079085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.142805"
                                 y3="0.147251"
                                 z3="-0.74992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.346931"
                                 y3="-0.298498"
                                 z3="0.613867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.723546"
                                 y3="0.240407"
                                 z3="1.107744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.198591"
                                 y3="-0.715408"
                                 z3="1.371639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.70156"
                                 y3="2.467296"
                                 z3="0.89884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.722581"
                                 y3="1.620717"
                                 z3="1.407762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.282428"
                                 y3="0.559233"
                                 z3="-1.50962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.663987"
                                 y3="-0.314865"
                                 z3="1.158842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.759097"
                                 y3="0.09564"
                                 z3="0.385939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.568863"
                                 y3="0.538317"
                                 z3="-0.964754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.190198"
                                 y3="0.446312"
                                 z3="0.252769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.499611"
                                 y3="1.166211"
                                 z3="-2.761837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.246573"
                                 y3="-0.5615"
                                 z3="-3.19588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.89576"
                                 y3="0.056262"
                                 z3="-2.889191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.691191"
                                 y3="0.495043"
                                 z3="-2.33181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.934436"
                                 y3="-1.018815"
                                 z3="1.406696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.87544"
                                 y3="2.614647"
                                 z3="-0.29692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.49524"
                                 y3="-0.43512"
                                 z3="1.490919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.341633"
                                 y3="-1.060918"
                                 z3="2.401946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.714762"
                                 y3="3.53395"
                                 z3="1.149212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.510284"
                                 y3="2.044676"
                                 z3="2.039621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.138928"
                                 y3="0.895604"
                                 z3="-2.543523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.837509"
                                 y3="-0.650439"
                                 z3="2.186368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.420439"
                                 y3="0.858037"
                                 z3="-1.572268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.127355"
                                 y3="1.508163"
                                 z3="-0.055313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.333943"
                                 y3="-0.193172"
                                 z3="-0.639713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.036605"
                                 y3="0.312403"
                                 z3="0.94214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 16 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2121999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16O3/c1-20(18-6-4-3-5-17(18)19(21)23-20)15-9-7-14-12-16(22-2)10-8-13(14)11-15/h3-12H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,23,18,17,15,12,16,19,11,22,9,20,13,14,6,21,8,5,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:39OO1OCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s1s2s8;s6;s5;s9;s13;s8;s11s14;s12;s15s17;s13;s14;s3s20;s19s21;s3;s7;s7;s7;s9;s11;s12;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.340415 0.000000 8.679768 10.522363 0.000000 1.528302 3.615463 8.011145 0.000000 2.385741 3.581809 8.790730 1.531577 0.000000 2.467539 4.574931 6.491334 1.531023 2.551205 0.000000 2.448171 4.477008 8.636583 1.538487 2.540764 2.592100 0.000000 2.347502 2.481153 9.728681 2.408556 1.409520 3.502679 3.434196 0.000000 3.595641 5.847502 5.687469 2.569401 3.678834 1.396591 2.950879 4.793602 0.000000 1.425995 1.243962 9.687404 2.430118 2.367817 3.488571 3.410308 1.487561 4.777184 0.000000 2.980678 4.564227 6.131646 2.552369 3.074187 1.439609 3.911326 3.675270 2.442893 3.647984 0.000000 3.773702 4.864167 8.934702 2.658854 1.406551 3.303261 3.327076 2.445224 4.153273 3.702375 3.774612 0.000000 4.770445 6.910487 4.254307 3.890046 4.866868 2.468026 4.383175 5.935591 1.434091 5.909354 2.839198 5.203981 0.000000 5.061607 6.904633 3.701073 4.403727 5.167111 2.873834 5.283172 6.042468 2.489953 6.008062 2.460937 5.522342 1.449232 0.000000 3.722230 3.173059 10.735924 3.756631 2.465020 4.760342 4.680588 1.409524 6.040249 2.609002 4.749875 2.869940 7.113815 7.108163 0.000000 4.281742 5.811020 4.883109 3.843007 4.385211 2.464573 5.055418 5.024419 2.833716 4.988470 1.390330 4.872470 2.477243 1.437608 6.004576 0.000000 4.738215 5.240758 10.011287 3.899103 2.420920 4.595619 4.583233 2.789697 5.528369 4.261887 4.808385 1.416404 6.500586 6.656956 2.459091 5.862135 0.000000 4.722913 4.558637 10.855512 4.327851 2.814577 5.194610 5.138949 2.416333 6.335233 3.845620 5.223818 2.471546 7.345762 7.368287 1.412539 6.365459 1.420627 0.000000 6.002525 8.222475 3.756004 5.076055 6.095879 3.783203 5.250933 7.244195 2.506692 7.218133 4.269127 6.313160 1.430250 2.473874 8.428990 3.777399 7.630038 8.585921 0.000000 6.440730 8.199555 2.376840 5.829157 6.549802 4.299052 6.668443 7.401986 3.789318 7.362895 3.773078 6.810930 2.484133 1.425448 8.406048 2.506770 7.877773 8.610631 2.833783 0.000000 7.367072 9.298649 1.403496 6.646867 7.475348 5.139347 7.235090 8.453705 4.286570 8.415840 4.915610 7.660533 2.852687 2.454759 9.511176 3.782407 8.801735 9.657753 2.447164 1.401841 0.000000 7.181596 9.312791 2.502764 6.330993 7.282732 4.934769 6.622130 8.388353 3.785493 8.356218 5.121608 7.445753 2.466748 2.851190 9.525380 4.288274 8.694472 9.650459 1.397223 2.460971 1.434058 0.000000 9.765923 11.725543 1.464960 9.030044 9.878173 7.548535 9.469572 10.899671 6.565058 10.857973 7.374335 9.972419 5.154706 4.913488 11.946157 6.204903 11.096494 12.026119 4.288290 3.719479 2.459869 2.891751 0.000000 3.433776 5.441936 8.483231 2.191856 2.860025 2.900067 1.104501 4.016074 2.920181 4.304836 4.272706 3.170914 4.284073 5.323217 5.120989 5.282652 4.465642 5.289581 4.980398 6.650418 7.087033 6.360042 9.225990 0.000000 2.692708 4.826533 8.413765 2.182375 3.492762 2.841750 1.102505 4.267468 2.895843 3.908141 4.179418 4.367840 4.239449 5.243721 5.590490 5.183121 5.653963 6.167513 4.960984 6.567955 7.023484 6.325094 9.169949 1.799280 0.000000 2.653376 4.206109 9.725947 2.172878 2.728304 3.525361 1.102409 3.292533 4.041290 3.266984 4.714429 3.531741 5.474660 6.315305 4.398886 5.959350 4.561971 4.924287 6.350292 7.717162 8.326155 7.723758 10.571216 1.788138 1.787598 0.000000 3.907783 6.234672 6.303235 2.803303 3.974726 2.170798 2.569773 5.158742 1.095591 5.149062 3.447106 4.383629 2.174976 3.471051 6.419871 3.929145 5.798547 6.675363 2.719306 4.655977 4.908517 4.111819 6.994249 2.331309 2.370196 3.656422 0.000000 2.787654 3.830565 7.035405 2.729989 2.871298 2.192851 4.245596 3.066170 3.429747 3.035586 1.095342 3.689230 3.934478 3.451783 4.004044 2.154783 4.479717 4.617052 5.364427 4.658591 5.890694 6.191505 8.335936 4.740298 4.635760 4.843266 4.348661 0.000000 4.334516 5.765366 8.399227 2.961435 2.185765 3.283852 3.371846 3.444570 3.778383 4.552636 3.922669 1.095237 4.737040 5.210025 3.965073 4.829391 2.187754 3.464109 5.683218 6.433237 7.129430 6.803395 9.337539 2.883579 4.345958 3.782361 3.901422 4.121874 0.000000 4.226775 3.010837 11.524802 4.582464 3.451898 5.595938 5.498532 2.177378 6.925870 2.894543 5.468569 3.964546 7.981243 7.892245 1.094839 6.700758 3.462927 2.197813 9.329492 9.166034 10.327348 10.405003 12.776160 6.051053 6.327182 5.117042 7.331466 4.598774 5.059684 0.000000 4.967725 6.150603 4.991658 4.712413 5.071330 3.458763 6.029324 5.512441 3.929762 5.470769 2.160234 5.527876 3.469266 2.188409 6.336782 1.096071 6.335725 6.704794 4.657459 2.737742 4.132913 4.930237 6.410649 6.300589 6.187397 6.870205 5.025190 2.484509 5.580611 6.925635 0.000000 5.779615 6.330717 10.334490 4.818176 3.416308 5.378026 5.383210 3.885354 6.156730 5.356495 5.584958 2.176018 7.027626 7.191549 3.444821 6.499812 1.095724 2.177845 8.054750 8.322224 9.176647 9.058759 11.369049 5.080294 6.460998 5.392010 6.384739 5.340803 2.513866 4.363529 6.946171 0.000000 5.755863 5.320893 11.738026 5.422047 3.909622 6.262718 6.200619 3.416316 7.397171 4.769167 6.206338 3.455867 8.363703 8.322203 2.177783 7.285140 2.179787 1.095200 9.597679 9.513698 10.582702 10.624716 12.924777 6.317531 7.237531 5.923066 7.743969 5.542919 4.358484 2.539821 7.531584 2.496931 0.000000 6.186250 8.492239 4.655399 5.190186 6.269094 4.127775 5.038104 7.480220 2.736470 7.459619 4.910047 6.457315 2.183874 3.467312 8.693649 4.657119 7.817439 8.828463 1.096674 3.930449 3.441894 2.159833 4.943066 4.651552 4.667048 6.102577 2.489315 5.988449 5.757275 9.622703 5.613903 8.220111 9.855681 0.000000 6.942028 8.473289 2.560784 6.458956 7.052402 4.958616 7.453639 7.769228 4.680778 7.726390 4.146121 7.316224 3.482832 2.195096 8.674601 2.762588 8.259271 8.890417 3.928326 1.094774 2.155807 3.446388 4.022709 7.501320 7.404350 8.461539 5.623645 4.849232 7.033157 9.361101 2.538575 8.696068 9.729667 5.024951 0.000000 8.113616 10.295956 2.781301 7.233293 8.212722 5.901897 7.366497 9.362465 4.664288 9.330878 6.187206 8.325803 3.453166 3.945024 10.510203 5.382037 9.586812 10.599203 2.159699 3.452504 2.202997 1.093835 2.575330 7.028310 7.007157 8.457913 4.803588 7.265070 7.611967 11.410846 6.009445 9.900448 11.573010 2.479927 4.348392 0.000000 9.955882 11.993112 2.135568 9.070131 9.848068 7.632326 9.417402 10.962505 6.571140 11.044780 7.579566 9.804249 5.213473 5.154055 11.975131 6.490817 10.913100 11.940446 4.218879 4.097868 2.792592 2.883325 1.107426 9.048024 9.179833 10.516735 6.901671 8.574122 9.073753 12.864567 6.790646 11.095323 12.821330 4.740672 4.528552 2.374316 0.000000 9.719986 11.730451 2.135410 9.058786 10.048311 7.619180 9.382963 11.060192 6.559432 10.897566 7.566087 10.253282 5.203455 5.143233 12.191170 6.477717 11.455460 12.362933 4.211606 4.088788 2.786612 2.878610 1.107306 9.186022 8.960743 10.477079 6.889339 8.557778 9.634007 13.007154 6.775873 11.796846 13.310183 4.733717 4.518947 2.374068 1.810730 0.000000 10.663223 12.539937 2.046231 9.974561 10.778619 8.470586 10.487573 11.755149 7.560251 11.710443 8.173795 10.862173 6.134103 5.731784 12.761429 6.928153 11.934402 12.834536 5.354834 4.422693 3.331427 3.963902 1.099804 10.265858 10.201192 11.587118 8.044079 9.081163 10.251060 13.563583 6.988540 12.186709 13.701220 6.039637 4.484147 3.669372 1.803189 1.803219 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H16O3</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="2.382382"
                                 y3="-1.839211"
                                 z3="-0.285153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.239081"
                                 y3="-2.005617"
                                 z3="-1.700257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.92352"
                                 y3="0.603578"
                                 z3="-0.904154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.798995"
                                 y3="-0.81419"
                                 z3="0.686803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.748011"
                                 y3="0.376384"
                                 z3="0.520584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.371569"
                                 y3="-0.504295"
                                 z3="0.228054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.916076"
                                 y3="-1.44416"
                                 z3="2.085508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.775458"
                                 y3="0.047536"
                                 z3="-0.386585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.738847"
                                 y3="-0.665281"
                                 z3="1.059635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.568012"
                                 y3="-1.334605"
                                 z3="-0.895987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.173077"
                                 y3="-0.017209"
                                 z3="-1.112029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.713653"
                                 y3="1.64222"
                                 z3="1.132846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.062925"
                                 y3="-0.354507"
                                 z3="0.604821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.2557"
                                 y3="0.134609"
                                 z3="-0.74569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.804872"
                                 y3="0.954929"
                                 z3="-0.708617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.098174"
                                 y3="0.289628"
                                 z3="-1.584033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.741866"
                                 y3="2.56386"
                                 z3="0.817322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.779371"
                                 y3="2.225658"
                                 z3="-0.092284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.21165"
                                 y3="-0.51448"
                                 z3="1.441752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.570968"
                                 y3="0.441272"
                                 z3="-1.201684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.675191"
                                 y3="0.272559"
                                 z3="-0.354697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.496219"
                                 y3="-0.211065"
                                 z3="0.983436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.112599"
                                 y3="0.434608"
                                 z3="-0.065318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.555573"
                                 y3="-0.74865"
                                 z3="2.864114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.333153"
                                 y3="-2.37863"
                                 z3="2.135347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.97148"
                                 y3="-1.682075"
                                 z3="2.297224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.621589"
                                 y3="-1.03921"
                                 z3="2.082742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.040118"
                                 y3="0.100295"
                                 z3="-1.770973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.910585"
                                 y3="1.917587"
                                 z3="1.824799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.589673"
                                 y3="0.670349"
                                 z3="-1.416976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.232483"
                                 y3="0.652401"
                                 z3="-2.609571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.736148"
                                 y3="3.557458"
                                 z3="1.279212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.560658"
                                 y3="2.959487"
                                 z3="-0.317115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.076724"
                                 y3="-0.886655"
                                 z3="2.464481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.73594"
                                 y3="0.809746"
                                 z3="-2.219299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.354905"
                                 y3="-0.345871"
                                 z3="1.647484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.069893"
                                 y3="1.080165"
                                 z3="0.833472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.246702"
                                 y3="-0.621334"
                                 z3="0.239854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.954813"
                                 y3="0.74411"
                                 z3="-0.701283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 16 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2121999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16O3/c1-20(18-6-4-3-5-17(18)19(21)23-20)15-9-7-14-12-16(22-2)10-8-13(14)11-15/h3-12H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,23,18,17,15,12,16,19,11,22,9,20,13,14,6,21,8,5,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:39OO1OCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s1s2s8;s6;s5;s9;s13;s8;s11s14;s12;s15s17;s13;s14;s3s20;s19s21;s3;s7;s7;s7;s9;s11;s12;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6606524 0.1142195 0.1121021</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= 14535 NPrTT= 75222 LenC2= 12163 LenP2D= 38845.</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= 262 RedAO= T EigKep= 3.92D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 251 251 251 251 251 MxSgAt= 39 MxSgA2= 39.</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">-995.779939011587</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.744947271238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.034991740350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.948494832611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.203547561373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.969307636763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020812804152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.087724193957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118416557194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.120542279353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032818085396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.122312084969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001769805616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.122836794888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000524709918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.122888909963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052115075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.122925842632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036932670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.122924498609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001344023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.122926605018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002106409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.122926593423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.122926676537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.122926691955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.122926692646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.122926692681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.122926692679</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">-996.122926693</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.912018376347e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.815330582488e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.080459123872e+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">Keep J ints in memory in canonical form, NReq=602846083.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      228660 IEndB=      228660 NGot=  2818572288 MDV=  2224821798</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2224821798 LenY=  2224752713</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 2818571632 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="9">Keep J ints in memory in canonical form, NReq=602629123.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 8.38D+02 1.65D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 2.00D+02 2.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 9.65D-01 8.04D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 5.07D-04 2.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.30D-07 3.15D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.28D-11 3.23D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 2.88D-15 4.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 580 with 120 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 239.66 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">365.411 2.190 167.956 -29.396 -2.697 185.621</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">639.349 -17.648 322.247 -93.884 -3.094 408.026</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">PT3039.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-31T14:55:10.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-18.79788 -18.79722 -18.75590 -10.02382 -9.98986 -9.97179 -9.95683 -9.93809 -9.93345 -9.93169 -9.93058 -9.92990 -9.92788 -9.92352 -9.92319 -9.92034 -9.91770 -9.91735 -9.91388 -9.91012 -9.90882 -9.90528 -9.90411 -0.99584 -0.97343 -0.93363 -0.80619 -0.80112 -0.76273 -0.73022 -0.71204 -0.70836 -0.69270 -0.67556 -0.66752 -0.63264 -0.60573 -0.59064 -0.57197 -0.55941 -0.54679 -0.53763 -0.51931 -0.48422 -0.47764 -0.46548 -0.45843 -0.43408 -0.43254 -0.42486 -0.42155 -0.41849 -0.40764 -0.40488 -0.39513 -0.39128 -0.38089 -0.37463 -0.36851 -0.36456 -0.36247 -0.35789 -0.35107 -0.34148 -0.33925 -0.33489 -0.32559 -0.31844 -0.31190 -0.30324 -0.30187 -0.28368 -0.27354 -0.25953 -0.24906 -0.24539 -0.24321 -0.22400 -0.21566 -0.18781</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="182">-0.08911 -0.07573 -0.05909 -0.04690 -0.01553 -0.00034 0.03013 0.03785 0.06979 0.07304 0.08548 0.08930 0.09286 0.09440 0.10554 0.10883 0.11354 0.11987 0.12367 0.12752 0.13426 0.13903 0.14678 0.14914 0.15150 0.15618 0.16316 0.16950 0.17510 0.18172 0.18744 0.19271 0.19616 0.20085 0.20845 0.22195 0.22416 0.22539 0.23096 0.23680 0.24152 0.24314 0.25306 0.26003 0.27145 0.27660 0.28035 0.28248 0.28499 0.29171 0.30377 0.30851 0.31474 0.31522 0.32630 0.32674 0.32856 0.33654 0.34314 0.34963 0.35213 0.35527 0.36177 0.36621 0.37126 0.37350 0.37764 0.38072 0.38486 0.39437 0.40061 0.40453 0.40791 0.41095 0.41607 0.42108 0.42793 0.43119 0.44191 0.44564 0.45072 0.45506 0.46389 0.47104 0.47821 0.48838 0.50208 0.51002 0.51400 0.52625 0.54352 0.54626 0.55120 0.56208 0.56992 0.58728 0.59936 0.60566 0.61506 0.62491 0.64872 0.65310 0.66812 0.67389 0.69937 0.71534 0.72725 0.73243 0.75268 0.78065 0.78202 0.79496 0.79997 0.81147 0.82083 0.83844 0.84997 0.85620 0.87671 0.88842 0.91176 0.91725 0.92986 0.94312 0.94739 0.96249 0.97139 0.98348 0.98913 0.99696 1.01788 1.03937 1.04137 1.05809 1.06246 1.09300 1.09527 1.10024 1.11402 1.11855 1.12409 1.15562 1.16241 1.17630 1.18835 1.21809 1.23182 1.25442 1.27539 1.31464 1.33812 1.35718 1.43332 1.44794 1.45793 1.49907 1.69524 1.78187 1.79870 22.25090 22.34671 22.47031 22.48365 22.50665 22.54195 22.55622 22.56442 22.58197 22.59928 22.60547 22.65786 22.68378 22.68775 22.69669 22.73415 22.76660 22.76814 22.78401 22.79873 41.53705 41.55345 41.56899</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="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.237914 -0.210292 -0.264993 -0.039271 0.350582 0.572083 -0.745364 0.061463 -0.655903 0.099807 -0.390803 -0.409873 0.394213 0.412515 -0.367957 -0.441684 -0.210723 -0.222208 -0.442367 -0.557442 0.329556 -0.367530 -0.536976 0.212937 0.250591 0.252488 0.254378 0.242188 0.251706 0.269920 0.240314 0.233188 0.236433 0.238051 0.265121 0.243372 0.220520 0.222032 0.247844</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O 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="23">-0.237914 -0.210292 -0.264993 -0.039271 0.350582 0.572083 -0.029349 0.061463 -0.401526 0.099807 -0.148615 -0.158167 0.394213 0.412515 -0.098037 -0.201371 0.022465 0.014225 -0.204316 -0.292322 0.329556 -0.124158 0.153420</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">-1.35426896e+00 1.67141294e+00 1.79677810e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.65411435e+02 2.18984133e+00 1.67956385e+02 -2.93959133e+01 -2.69747772e+00 1.85620649e+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">-6.4459 -3.1902 -0.0008 -0.0006 -0.0004 2.7038 15.4102 38.1589 46.9618</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">15.3603 38.1356 46.9552 67.8491 104.0483 127.0768 140.9418 169.0594 181.6009 201.3783 221.6311 229.7043 246.6329 271.3833 275.5479 302.3164 306.9308 363.5552 378.3570 403.8405 416.5808 433.4513 471.9613 476.8655 508.7787 518.1164 544.9616 546.4478 559.4716 578.1268 618.3017 633.4105 664.4954 681.1388 689.3830 709.8745 744.1435 770.7209 781.2517 784.6952 786.6741 809.1570 817.9776 831.3120 842.4425 890.9885 896.1401 905.0847 911.5104 949.3957 956.4645 965.2090 967.1961 975.6689 1001.7786 1002.2629 1014.9460 1047.3127 1076.0330 1092.4046 1110.5521 1114.4442 1141.5890 1142.3692 1171.7357 1174.0898 1178.5893 1193.1765 1208.5865 1248.1000 1262.3708 1270.6404 1276.9520 1279.2404 1343.7233 1389.2463 1401.3602 1404.0778 1413.5531 1436.2828 1439.3785 1449.2250 1457.0176 1468.6215 1469.2781 1471.2719 1477.0305 1484.7408 1509.5507 1577.3219 1604.3084 1613.8522 1617.7571 1645.8115 1692.5376 2960.5652 2999.2194 3049.1182 3097.8481 3110.5404 3124.6434 3126.1724 3128.3449 3132.1266 3138.7704 3144.3455 3152.8129 3154.2139 3155.3958 3164.4773 3170.0895</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">4.5476 5.1614 5.9832 3.8825 4.5441 4.6551 5.2653 3.5881 3.1907 4.6196 2.7219 2.4866 2.2552 3.8146 1.2222 3.0524 3.7888 4.4123 4.7947 3.2419 3.3415 5.3759 4.2680 2.5586 6.7123 6.4577 4.6153 5.1925 5.0996 4.3228 3.6837 6.4468 4.9139 5.2640 3.7174 6.3618 4.9358 2.6777 2.3392 1.7980 4.1723 1.7161 1.9063 3.1652 3.0262 1.3934 1.6874 3.5436 1.6046 3.8258 1.4435 3.3464 1.5081 1.4098 1.3402 4.1419 2.2132 4.0215 2.0649 2.0867 1.2571 1.8292 1.4811 1.7132 1.1160 1.2044 1.5942 2.4947 1.9555 3.4305 2.2181 3.3263 1.5204 1.7109 1.8672 1.2627 7.5632 2.7333 4.2257 3.2755 1.6582 2.4332 2.1816 1.0504 1.1495 1.1210 1.0617 2.2792 3.8280 7.3772 7.5782 6.1206 7.1145 6.9247 12.9406 1.0330 1.0357 1.1041 1.0993 1.1011 1.0928 1.0954 1.0871 1.0863 1.0902 1.0901 1.0950 1.0940 1.0953 1.0944 1.1004</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0006 0.0044 0.0078 0.0105 0.0290 0.0443 0.0616 0.0604 0.0620 0.1104 0.0788 0.0773 0.0808 0.1655 0.0547 0.1644 0.2103 0.3436 0.4044 0.3115 0.3417 0.5951 0.5601 0.3428 1.0237 1.0214 0.8076 0.9135 0.9405 0.8513 0.8297 1.5239 1.2784 1.4389 1.0409 1.8888 1.6103 0.9372 0.8412 0.6523 1.5213 0.6620 0.7515 1.2888 1.2654 0.6517 0.7984 1.7103 0.7855 2.0317 0.7780 1.8369 0.8312 0.7907 0.7924 2.4514 1.3432 2.5989 1.4086 1.4672 0.9135 1.3385 1.1372 1.3172 0.9028 0.9782 1.3047 2.0925 1.6829 3.1486 2.0826 3.1641 1.4607 1.6496 1.9864 1.4358 8.7509 3.1748 4.9747 3.9811 2.0241 3.0110 2.7287 1.3349 1.4621 1.4297 1.3646 2.9603 5.1394 10.8139 11.4919 9.3924 10.9704 11.0513 21.8414 5.3344 5.4891 6.0478 6.2156 6.2769 6.2863 6.3073 6.2685 6.2791 6.3282 6.3498 6.4128 6.4126 6.4252 6.4570 6.5152</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.3664 1.4783 0.1770 3.9259 3.4363 0.2802 1.4269 2.6233 0.3261 1.1405 5.7110 1.2346 0.1347 4.4900 0.1430 0.2098 2.1561 0.7885 2.4655 0.0946 0.6664 0.7575 3.0535 17.9907 1.0977 2.6028 29.7064 8.7853 5.7680 10.0185 2.3165 0.4010 26.9361 2.8527 5.0304 2.8998 13.9453 19.5333 5.7154 36.0879 2.0751 20.0358 57.9098 81.9339 4.2618 2.6717 45.7212 2.1147 19.2749 18.7789 6.8321 158.9968 22.4767 9.4441 0.2459 66.7838 4.5897 15.3786 41.8377 19.5030 0.1837 5.3384 6.7535 47.2599 21.0661 46.3449 79.8747 44.7435 66.0020 91.7950 179.3761 4.7982 4.5513 7.6128 6.0119 18.8249 5.7102 1.8174 3.1295 2.8026 4.5213 19.4197 3.4319 13.5899 21.3651 72.5069 12.2574 16.7342 66.6894 7.0293 5.5130 88.9795 9.8386 86.2978 431.8498 90.6584 11.0869 48.2199 18.1922 24.4503 25.7162 7.8635 6.3726 1.1820 10.9357 7.0194 8.4503 10.4533 12.1454 16.9611 23.3792</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">8 8 8 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</array>
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               <property>
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                  <bond atomRefs2="a2 a10" order="S"/>
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                  <bond atomRefs2="a3 a21" order="S"/>
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                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a7 a26" order="S"/>
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                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
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                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.2121999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H16O3/c1-20(18-6-4-3-5-17(18)19(21)23-20)15-9-7-14-12-16(22-2)10-8-13(14)11-15/h3-12H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,23,18,17,15,12,16,19,11,22,9,20,13,14,6,21,8,5,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:39OO1OCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s1s2s8;s6;s5;s9;s13;s8;s11s14;s12;s15s17;s13;s14;s3s20;s19s21;s3;s7;s7;s7;s9;s11;s12;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
