<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000094727</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jun-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="1.2687"
                        y3="-2.3406"
                        z3="0.0176"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.2686"
                        y3="2.3408"
                        z3="0.0185"/>
                  <atom elementType="O" id="a3" x3="7.0730" y3="0.0797" z3="0.1725"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-7.0731"
                        y3="-0.0800"
                        z3="0.1726"/>
                  <atom elementType="C" id="a5" x3="1.4495" y3="0.0314" z3="0.0634"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.4492"
                        y3="-0.0313"
                        z3="0.0634"/>
                  <atom elementType="C" id="a7" x3="2.9233" y3="0.0444" z3="0.0927"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.9230"
                        y3="-0.0443"
                        z3="0.0926"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.6997"
                        y3="-1.2535"
                        z3="0.0488"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.6996"
                        y3="1.2536"
                        z3="0.0494"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.7778"
                        y3="1.1905"
                        z3="0.0666"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.7776"
                        y3="-1.1904"
                        z3="0.0659"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.5976"
                        y3="0.0335"
                        z3="1.3136"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.5977"
                        y3="-0.0343"
                        z3="1.3136"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.6435"
                        y3="0.0672"
                        z3="-1.1017"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.6436"
                        y3="-0.0666"
                        z3="-1.1018"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.9921"
                        y3="0.0456"
                        z3="1.3403"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.9923"
                        y3="-0.0465"
                        z3="1.3402"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.0381"
                        y3="0.0792"
                        z3="-1.0751"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.0382"
                        y3="-0.0787"
                        z3="-1.0752"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.7125"
                        y3="0.0683"
                        z3="0.1459"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.7127"
                        y3="-0.0685"
                        z3="0.1459"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.7472"
                        y3="0.1030"
                        z3="-1.0849"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.7473"
                        y3="-0.1026"
                        z3="-1.0848"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.2954"
                        y3="2.1458"
                        z3="0.0796"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.2953"
                        y3="-2.1456"
                        z3="0.0783"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.0502"
                        y3="0.0147"
                        z3="2.2528"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.0503"
                        y3="-0.0160"
                        z3="2.2529"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.1310"
                        y3="0.0749"
                        z3="-2.0609"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.1313"
                        y3="-0.0736"
                        z3="-2.0610"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.5119"
                        y3="0.0368"
                        z3="2.2944"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.5120"
                        y3="-0.0383"
                        z3="2.2944"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.5349"
                        y3="0.0966"
                        z3="-2.0392"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.5350"
                        y3="-0.0956"
                        z3="-2.0392"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.5248"
                        y3="1.0184"
                        z3="-1.6437"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.5407"
                        y3="-0.8004"
                        z3="-1.6688"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.8219"
                        y3="0.1095"
                        z3="-0.8753"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.5409"
                        y3="0.8011"
                        z3="-1.6683"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-8.8220"
                        y3="-0.1093"
                        z3="-0.8753"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.5249"
                        y3="-1.0176"
                        z3="-1.6443"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
               </bondArray>
               <formula concise="C 20 H 16 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.2115999999998</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/C20H16O4/c1-23-15-7-3-13(4-8-15)17-11-20(22)18(12-19(17)21)14-5-9-16(24-2)10-6-14/h3-12H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,13,15,14,16,17,19,18,20,11,12,7,8,21,22,5,6,9,10,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:40O1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s5s10;s6s9;s7;s8;s7;s8;s13;s14;s15;s16;s3s17s19;s4s18s20;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/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-4703.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=000094727.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </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">000094727</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 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="40">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="40">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">9 10 21 23 22 24 7 9 11 8 10 12 13 15 14 16 12 11 25 26 17 27 18 28 19 29 20 30 21 31 22 32 21 33 22 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.2274 1.2275 1.3608 1.4269 1.3607 1.4269 1.4741 1.4877 1.3397 1.4741 1.4876 1.3396 1.3948 1.3949 1.395 1.3951 1.4787 1.4788 1.0866 1.0865 1.3948 1.0872 1.3949 1.0873 1.3949 1.0876 1.3949 1.0875 1.395 1.0865 1.3949 1.0866 1.3949 1.0847 1.395 1.0846 1.0953 1.0953 1.095 1.0953 1.0949 1.0953</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="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">21 22 7 7 9 8 8 10 5 5 13 6 6 14 1 1 5 2 2 6 5 5 10 6 6 9 7 7 17 8 8 18 7 7 19 8 8 20 13 13 21 14 14 22 15 15 21 16 16 22 3 3 17 4 4 18 3 3 3 35 35 36 4 4 4 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">3 4 5 5 5 6 6 6 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 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">23 24 9 11 11 10 12 12 13 15 15 14 16 16 5 12 12 6 11 11 10 25 25 9 26 26 17 27 27 18 28 28 19 29 29 20 30 30 21 31 31 22 32 32 21 33 33 22 34 34 17 19 19 18 20 20 35 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">117.0834 117.0791 120.7756 119.5773 119.6419 120.7685 119.5744 119.6521 120.0438 119.9541 120.0021 120.0529 119.972 119.9751 122.1099 120.0804 117.809 122.1182 120.0781 117.8028 122.5335 121.4573 116.009 122.5305 121.4536 116.0158 120.0019 120.8559 119.1422 120.0106 120.8456 119.1437 120.0001 120.7976 119.2023 120.0142 120.7923 119.1934 120.003 119.6718 120.3252 120.0094 119.6609 120.3298 119.9994 116.1735 123.8271 120.0014 116.1759 123.8228 119.9796 120.0269 119.9935 119.9775 120.0332 119.9893 111.5477 111.5435 107.1668 112.2758 106.9771 106.9766 111.5509 107.172 111.5565 106.9733 112.2621 106.9726</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">23 23 21 21 21 24 24 22 22 22 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 1 1 5 5 2 2 6 6 7 7 27 27 8 8 28 28 7 7 29 29 8 8 30 30 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">21 21 23 23 23 22 22 24 24 24 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 12 12 12 12 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">17 19 35 36 37 18 20 38 39 40 13 15 13 15 1 12 1 12 10 25 10 25 14 16 14 16 2 11 2 11 9 26 9 26 17 27 17 27 19 29 19 29 18 28 18 28 20 30 20 30 6 26 6 26 5 25 5 25 21 31 21 31 22 32 22 32 21 33 21 33 22 34 22 34 3 19 3 19 4 20 4 20 3 17 3 17 4 18 4 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">-179.9941 0.0108 63.2147 -63.2302 179.9937 -179.9923 0.0078 -63.2274 179.9934 63.212 -89.1767 90.8035 89.9956 -90.0242 -2.3575 177.9636 178.4707 -1.2082 -179.4905 0.6674 -0.3087 179.8492 -89.1949 90.804 89.9897 -90.0113 -2.3646 177.9623 178.4514 -1.2217 -179.4883 0.6646 -0.2945 179.8585 179.9898 0.0439 0.0096 -179.9363 -179.985 -0.0425 -0.0048 179.9377 179.9945 0.0565 -0.0044 -179.9425 -179.9898 -0.0613 0.0092 179.9377 -178.151 1.7038 1.5347 -178.6105 -178.1315 1.7186 1.5485 -178.6013 -0.0144 -179.9868 179.9324 -0.0399 -0.0096 -179.9808 179.9294 -0.0417 0.0047 179.985 -179.9387 0.0416 0.0001 179.9799 -179.9295 0.0503 -179.9807 0.0144 -0.0085 179.9866 -179.981 0.019 -0.0101 179.9899 179.9855 -0.0096 0.0068 -179.9883 179.9857 -0.0142 0.0076 -179.9924</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">210</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 15576 NPrTT= 80752 LenC2= 11941 LenP2D= 37799.</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= 272 RedAO= T EigKep= 3.74D-04 NBF= 272</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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 30 out of a maximum of 210</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="114">0.00692 0.00904 0.01107 0.01293 0.01335 0.01346 0.01520 0.01715 0.01818 0.01927 0.02026 0.02060 0.02094 0.02148 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02159 0.02163 0.02165 0.02166 0.02181 0.02195 0.02211 0.02268 0.02472 0.03926 0.04197 0.10002 0.10056 0.10722 0.10734 0.12966 0.14506 0.15566 0.15965 0.15990 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16106 0.16265 0.16792 0.20837 0.21788 0.22004 0.22016 0.22692 0.22965 0.23871 0.24025 0.24358 0.24582 0.24930 0.24994 0.24999 0.25000 0.25001 0.26009 0.27225 0.29904 0.31450 0.32778 0.33335 0.33674 0.34204 0.34205 0.34207 0.34246 0.34325 0.34472 0.34970 0.35099 0.35108 0.35138 0.35200 0.35213 0.35213 0.35288 0.35436 0.35569 0.35656 0.37965 0.39847 0.41405 0.41434 0.42189 0.42615 0.43171 0.45351 0.45758 0.46460 0.46466 0.46471 0.46485 0.46890 0.48148 0.48937 0.52797 0.53776 0.55252 0.59333 0.80031 0.92113</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.27885074D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00246632 0.00000192 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000103 0.00000035 0.00000035</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="200">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="200">2.41611 2.41618 2.63943 2.77289 2.63943 2.77289 2.79304 2.86114 2.61054 2.79309 2.86113 2.61059 2.70251 2.69194 2.70254 2.69197 2.77966 2.77969 2.07054 2.07053 2.64874 2.06220 2.64872 2.06220 2.65859 2.07052 2.65859 2.07052 2.68121 2.06719 2.68121 2.06720 2.68330 2.06717 2.68329 2.06717 2.09159 2.09164 2.07768 2.09165 2.07768 2.09159 2.05865 2.05865 2.11248 2.13029 2.04033 2.11263 2.13019 2.04029 2.13422 2.09627 2.05242 2.13434 2.09618 2.05238 2.13291 2.08544 2.06480 2.13296 2.08534 2.06484 2.17677 2.11639 1.98994 2.17679 2.11636 1.98996 2.11314 2.08511 2.08493 2.11314 2.08503 2.08501 2.12820 2.08510 2.06915 2.12823 2.08514 2.06908 2.09890 2.11472 2.06957 2.09893 2.11470 2.06955 2.08163 2.08520 2.11625 2.08163 2.08519 2.11626 2.01562 2.17561 2.09194 2.01562 2.17563 2.09192 1.94099 1.94028 1.83313 1.91641 1.91607 1.91537 1.94027 1.83313 1.94100 1.91536 1.91641 1.91607 -3.13905 0.00910 1.05960 -1.08162 3.13118 -3.13894 0.00920 -1.08179 3.13102 1.05943 -0.53890 2.62867 2.61611 -0.49951 -0.03224 3.11854 3.09660 -0.03580 3.10251 -0.05387 -0.02620 3.10061 -0.53875 2.62879 2.61596 -0.49968 -0.03273 3.11919 3.09639 -0.03487 3.10179 -0.05405 -0.02720 3.10014 -3.09889 0.04062 0.01735 -3.12633 3.10883 -0.07461 -0.00798 3.09176 -3.09896 0.04063 0.01730 -3.12629 3.10887 -0.07461 -0.00798 3.09174 -3.06829 0.08664 0.06437 -3.06389 -3.06819 0.08724 0.06336 -3.06440 -0.01343 3.12985 3.13025 -0.00966 -0.01338 3.12986 3.13021 -0.00973 -0.00524 3.12104 -3.10535 0.02092 -0.00522 3.12102 -3.10531 0.02093 -3.13569 -0.00032 0.00426 3.13962 -3.13573 -0.00035 0.00425 3.13964 -3.13890 0.00953 0.01829 -3.11647 -3.13889 0.00952 0.01834 -3.11644</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="200">0.00007 0.00003 0.00003 0.00004 0.00003 0.00004 0.00004 -0.00001 0.00003 0.00001 -0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00004 -0.00003 0.00004 -0.00002 0.00001 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00005 -0.00006 -0.00005 0.00009 -0.00004 0.00000 0.00002 -0.00002 -0.00004 0.00005 -0.00001 0.00005 -0.00007 0.00001 0.00002 -0.00003 0.00001 0.00004 0.00000 -0.00005 0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00005 -0.00002 0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00004 -0.00004 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="200">-0.00005 -0.00005 -0.00006 -0.00004 -0.00006 -0.00005 0.00010 -0.00005 0.00002 0.00011 -0.00006 0.00002 -0.00005 -0.00002 -0.00004 -0.00002 -0.00003 -0.00003 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00004 -0.00005 -0.00002 -0.00005 -0.00002 -0.00006 -0.00005 -0.00006 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 0.00009 0.00008 0.00009 -0.00003 -0.00006 0.00009 -0.00003 -0.00006 0.00004 -0.00001 -0.00002 0.00006 -0.00002 -0.00003 -0.00003 -0.00001 0.00005 -0.00004 0.00000 0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00005 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00005 0.00006 -0.00006 -0.00007 0.00002 0.00005 -0.00002 -0.00007 0.00006 -0.00006 -0.00009 -0.00007 0.00009 0.00000 0.00004 -0.00011 -0.00007 -0.00001 0.00003 0.00008 0.00005 -0.00016 -0.00012 -0.00032 -0.00028 -0.00021 -0.00012 -0.00005 0.00012 0.00006 -0.00004 -0.00009 0.00005 -0.00020 -0.00002 -0.00026 0.00012 -0.00030 0.00018 -0.00024 0.00022 0.00011 0.00016 0.00005 -0.00016 -0.00015 0.00004 0.00005 0.00008 0.00011 -0.00012 -0.00009 -0.00017 -0.00018 0.00007 0.00007 0.00011 0.00012 -0.00013 -0.00012 0.00006 0.00016 -0.00001 0.00009 -0.00022 -0.00017 0.00019 0.00024 0.00007 -0.00002 0.00006 -0.00003 0.00004 -0.00004 0.00005 -0.00004 0.00008 0.00006 0.00005 0.00003 0.00008 0.00005 0.00007 0.00004 -0.00008 -0.00010 0.00001 -0.00002 -0.00006 -0.00010 0.00002 -0.00002 0.00000 0.00003 0.00003 0.00005 0.00000 0.00004 0.00002 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="200">0.00004 -0.00002 0.00019 0.00023 0.00019 0.00024 -0.00005 -0.00009 -0.00007 -0.00011 -0.00011 -0.00010 0.00004 -0.00001 0.00001 -0.00003 0.00012 0.00008 0.00001 0.00001 0.00009 -0.00006 0.00010 -0.00006 0.00005 0.00001 0.00006 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00005 0.00000 -0.00017 -0.00017 -0.00001 0.00021 -0.00019 -0.00015 0.00030 -0.00015 -0.00007 -0.00001 0.00008 -0.00018 0.00007 0.00011 0.00028 -0.00030 0.00003 0.00024 -0.00023 0.00000 0.00021 0.00012 -0.00033 0.00018 0.00015 -0.00034 -0.00005 0.00001 0.00004 -0.00005 0.00006 -0.00001 -0.00006 0.00007 0.00000 -0.00009 0.00005 0.00004 -0.00003 0.00007 -0.00003 -0.00005 0.00007 -0.00002 0.00001 0.00010 -0.00012 0.00001 0.00010 -0.00012 -0.00012 0.00006 0.00006 -0.00012 0.00005 0.00007 -0.00002 -0.00005 -0.00017 -0.00005 0.00013 0.00015 -0.00004 -0.00017 -0.00003 0.00015 -0.00005 0.00013 0.00047 0.00073 -0.00070 -0.00060 -0.00065 0.00043 0.00070 -0.00052 -0.00059 -0.00063 -0.00103 -0.00119 -0.00133 -0.00149 0.00175 0.00119 0.00204 0.00147 -0.00036 -0.00050 -0.00064 -0.00079 -0.00113 -0.00125 -0.00133 -0.00145 0.00191 0.00081 0.00210 0.00101 0.00005 -0.00046 -0.00014 -0.00065 -0.00020 -0.00018 -0.00004 -0.00003 0.00023 0.00036 0.00009 0.00021 -0.00013 -0.00019 -0.00002 -0.00008 0.00018 0.00034 0.00007 0.00023 -0.00166 -0.00118 -0.00111 -0.00063 -0.00167 -0.00154 -0.00060 -0.00047 -0.00004 -0.00003 -0.00005 -0.00004 -0.00006 -0.00003 0.00000 0.00003 -0.00004 -0.00004 -0.00017 -0.00016 -0.00005 -0.00003 -0.00021 -0.00019 0.00033 0.00009 0.00032 0.00007 0.00035 0.00009 0.00032 0.00006 -0.00032 -0.00004 -0.00032 -0.00005 -0.00032 -0.00004 -0.00034 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="200">0.00000 -0.00007 0.00013 0.00019 0.00013 0.00019 0.00005 -0.00014 -0.00005 0.00000 -0.00017 -0.00008 -0.00001 -0.00003 -0.00004 -0.00005 0.00009 0.00006 -0.00005 -0.00004 0.00008 -0.00006 0.00009 -0.00006 0.00005 -0.00004 0.00006 -0.00004 -0.00006 -0.00003 -0.00005 -0.00003 -0.00010 -0.00003 -0.00009 -0.00004 -0.00006 -0.00005 -0.00008 -0.00005 -0.00009 -0.00005 -0.00008 -0.00008 0.00008 0.00017 -0.00025 -0.00005 0.00026 -0.00021 -0.00002 -0.00002 0.00005 -0.00012 0.00005 0.00008 0.00024 -0.00031 0.00007 0.00020 -0.00023 0.00004 0.00022 0.00009 -0.00031 0.00019 0.00012 -0.00032 -0.00004 -0.00001 0.00006 -0.00005 0.00003 0.00001 -0.00005 0.00005 0.00001 -0.00008 0.00004 0.00005 -0.00001 0.00006 -0.00004 -0.00003 0.00006 -0.00003 0.00002 0.00005 -0.00007 0.00003 0.00005 -0.00007 -0.00008 0.00004 0.00004 -0.00008 0.00003 0.00005 -0.00004 -0.00002 -0.00012 0.00002 0.00007 0.00008 -0.00002 -0.00012 -0.00004 0.00008 0.00002 0.00007 0.00037 0.00066 -0.00061 -0.00059 -0.00061 0.00032 0.00064 -0.00053 -0.00055 -0.00055 -0.00099 -0.00135 -0.00145 -0.00181 0.00147 0.00098 0.00191 0.00142 -0.00024 -0.00044 -0.00069 -0.00088 -0.00108 -0.00145 -0.00134 -0.00171 0.00203 0.00051 0.00228 0.00077 0.00027 -0.00035 0.00002 -0.00060 -0.00035 -0.00034 0.00000 0.00001 0.00031 0.00047 -0.00003 0.00012 -0.00030 -0.00037 0.00006 -0.00001 0.00029 0.00046 -0.00006 0.00011 -0.00160 -0.00103 -0.00112 -0.00054 -0.00189 -0.00171 -0.00041 -0.00023 0.00003 -0.00005 0.00001 -0.00007 -0.00002 -0.00008 0.00005 -0.00001 0.00004 0.00002 -0.00011 -0.00013 0.00003 0.00002 -0.00014 -0.00015 0.00025 -0.00002 0.00033 0.00006 0.00029 -0.00001 0.00034 0.00004 -0.00031 -0.00001 -0.00029 0.00000 -0.00032 0.00001 -0.00031 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="200">2.41611 2.41612 2.63956 2.77308 2.63956 2.77308 2.79309 2.86100 2.61049 2.79309 2.86096 2.61050 2.70250 2.69191 2.70250 2.69192 2.77975 2.77974 2.07049 2.07049 2.64882 2.06214 2.64881 2.06214 2.65864 2.07049 2.65864 2.07049 2.68116 2.06717 2.68115 2.06717 2.68320 2.06713 2.68320 2.06713 2.09153 2.09160 2.07760 2.09160 2.07760 2.09153 2.05857 2.05857 2.11257 2.13047 2.04008 2.11258 2.13045 2.04009 2.13419 2.09625 2.05247 2.13422 2.09623 2.05247 2.13316 2.08513 2.06487 2.13317 2.08511 2.06488 2.17699 2.11648 1.98962 2.17698 2.11648 1.98964 2.11310 2.08510 2.08499 2.11310 2.08506 2.08502 2.12815 2.08515 2.06916 2.12815 2.08517 2.06913 2.09889 2.11477 2.06952 2.09890 2.11476 2.06952 2.08165 2.08524 2.11618 2.08166 2.08523 2.11619 2.01553 2.17566 2.09198 2.01553 2.17566 2.09197 1.94095 1.94026 1.83301 1.91643 1.91615 1.91545 1.94026 1.83302 1.94095 1.91545 1.91643 1.91614 -3.13868 0.00977 1.05898 -1.08221 3.13057 -3.13862 0.00984 -1.08232 3.13047 1.05888 -0.53988 2.62732 2.61466 -0.50132 -0.03077 3.11952 3.09852 -0.03438 3.10226 -0.05431 -0.02688 3.09973 -0.53983 2.62734 2.61462 -0.50139 -0.03070 3.11971 3.09868 -0.03410 3.10206 -0.05440 -0.02718 3.09954 -3.09924 0.04028 0.01734 -3.12632 3.10914 -0.07414 -0.00801 3.09188 -3.09926 0.04026 0.01736 -3.12630 3.10915 -0.07415 -0.00804 3.09185 -3.06989 0.08561 0.06325 -3.06443 -3.07008 0.08553 0.06295 -3.06463 -0.01341 3.12979 3.13025 -0.00973 -0.01340 3.12979 3.13026 -0.00974 -0.00520 3.12105 -3.10547 0.02079 -0.00519 3.12104 -3.10545 0.02078 -3.13543 -0.00034 0.00459 3.13968 -3.13544 -0.00036 0.00460 3.13968 -3.13921 0.00951 0.01800 -3.11646 -3.13921 0.00953 0.01802 -3.11642</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">0.000089 0.000021 0.008765 0.002466</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">-4.726066e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">9 10 21 23 22 24 7 9 11 8 10 12 13 15 14 16 12 11 25 26 17 27 18 28 19 29 20 30 21 31 22 32 21 33 22 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.2786 1.2786 1.3967 1.4674 1.3967 1.4674 1.478 1.5141 1.3814 1.478 1.514 1.3815 1.4301 1.4245 1.4301 1.4245 1.4709 1.4709 1.0957 1.0957 1.4017 1.0913 1.4016 1.0913 1.4069 1.0957 1.4069 1.0957 1.4188 1.0939 1.4188 1.0939 1.4199 1.0939 1.4199 1.0939 1.1068 1.1069 1.0995 1.1069 1.0995 1.1068</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">21 22 7 7 9 8 8 10 5 5 13 6 6 14 1 1 5 2 2 6 5 5 10 6 6 9 7 7 17 8 8 18 7 7 19 8 8 20 13 13 21 14 14 22 15 15 21 16 16 22 3 3 17 4 4 18 3 3 3 35 35 36 4 4 4 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">3 4 5 5 5 6 6 6 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 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">23 24 9 11 11 10 12 12 13 15 15 14 16 16 5 12 12 6 11 11 10 25 25 9 26 26 17 27 27 18 28 28 19 29 29 20 30 30 21 31 31 22 32 32 21 33 33 22 34 34 17 19 19 18 20 20 35 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">117.9522 117.9518 121.0365 122.0568 116.9025 121.0449 122.0508 116.9003 122.2816 120.1073 117.5951 122.2888 120.1025 117.5928 122.2069 119.4869 118.3041 122.2099 119.4809 118.3066 124.7198 121.2603 114.0151 124.7208 121.2584 114.0163 121.074 119.468 119.4579 121.0742 119.4635 119.4622 121.9369 119.4675 118.5535 121.9385 119.4695 118.5497 120.2582 121.1643 118.5774 120.2598 121.1635 118.5766 119.2687 119.473 121.2524 119.2686 119.4725 121.2529 115.4864 124.6534 119.8592 115.4864 124.6543 119.8583 111.2103 111.17 105.0306 109.8024 109.7828 109.7425 111.1695 105.0308 111.2109 109.7422 109.8022 109.7829</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">23 23 21 21 21 24 24 22 22 22 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 1 1 5 5 2 2 6 6 7 7 27 27 8 8 28 28 7 7 29 29 8 8 30 30 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">21 21 23 23 23 22 22 24 24 24 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 12 12 12 12 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">17 19 35 36 37 18 20 38 39 40 13 15 13 15 1 12 1 12 10 25 10 25 14 16 14 16 2 11 2 11 9 26 9 26 17 27 17 27 19 29 19 29 18 28 18 28 20 30 20 30 6 26 6 26 5 25 5 25 21 31 21 31 22 32 22 32 21 33 21 33 22 34 22 34 3 19 3 19 4 20 4 20 3 17 3 17 4 18 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">-179.8545 0.5216 60.7104 -61.9723 179.4035 -179.848 0.5273 -61.9818 179.3945 60.7008 -30.8766 150.6117 149.8919 -28.6197 -1.8473 178.679 177.4223 -2.0514 177.7606 -3.0867 -1.501 177.6517 -30.8681 150.6186 149.8836 -28.6296 -1.8754 178.7166 177.4101 -1.9978 177.7193 -3.0971 -1.5584 177.6251 -177.5533 2.3271 0.9939 -179.1257 178.1228 -4.2749 -0.4574 177.1449 -177.5574 2.328 0.9913 -179.1233 178.1248 -4.2746 -0.457 177.1435 -175.8002 4.9639 3.6882 -175.5477 -175.7945 4.9984 3.6301 -175.577 -0.7697 179.327 179.3499 -0.5534 -0.7666 179.3278 179.348 -0.5576 -0.3001 178.8221 -177.9236 1.1987 -0.2991 178.8212 -177.9209 1.1994 -179.6617 -0.0185 0.244 179.8872 -179.6642 -0.0201 0.2438 179.8879 -179.8457 0.5458 1.0482 -178.5603 -179.8452 0.5454 1.0507</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.2687"
                                 y3="-2.3406"
                                 z3="0.0176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.2686"
                                 y3="2.3408"
                                 z3="0.0185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="7.0730" y3="0.0797" z3="0.1725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-7.0731"
                                 y3="-0.0800"
                                 z3="0.1726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="1.4495" y3="0.0314" z3="0.0634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.4492"
                                 y3="-0.0313"
                                 z3="0.0634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="2.9233" y3="0.0444" z3="0.0927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.9230"
                                 y3="-0.0443"
                                 z3="0.0926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.6997"
                                 y3="-1.2535"
                                 z3="0.0488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.6996"
                                 y3="1.2536"
                                 z3="0.0494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.7778"
                                 y3="1.1905"
                                 z3="0.0666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.7776"
                                 y3="-1.1904"
                                 z3="0.0659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.5976"
                                 y3="0.0335"
                                 z3="1.3136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.5977"
                                 y3="-0.0343"
                                 z3="1.3136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.6435"
                                 y3="0.0672"
                                 z3="-1.1017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.6436"
                                 y3="-0.0666"
                                 z3="-1.1018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.9921"
                                 y3="0.0456"
                                 z3="1.3403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.9923"
                                 y3="-0.0465"
                                 z3="1.3402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.0381"
                                 y3="0.0792"
                                 z3="-1.0751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.0382"
                                 y3="-0.0787"
                                 z3="-1.0752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.7125"
                                 y3="0.0683"
                                 z3="0.1459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.7127"
                                 y3="-0.0685"
                                 z3="0.1459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.7472"
                                 y3="0.1030"
                                 z3="-1.0849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.7473"
                                 y3="-0.1026"
                                 z3="-1.0848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.2954"
                                 y3="2.1458"
                                 z3="0.0796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.2953"
                                 y3="-2.1456"
                                 z3="0.0783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.0502"
                                 y3="0.0147"
                                 z3="2.2528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.0503"
                                 y3="-0.0160"
                                 z3="2.2529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.1310"
                                 y3="0.0749"
                                 z3="-2.0609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.1313"
                                 y3="-0.0736"
                                 z3="-2.0610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.5119"
                                 y3="0.0368"
                                 z3="2.2944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.5120"
                                 y3="-0.0383"
                                 z3="2.2944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.5349"
                                 y3="0.0966"
                                 z3="-2.0392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.5350"
                                 y3="-0.0956"
                                 z3="-2.0392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.5248"
                                 y3="1.0184"
                                 z3="-1.6437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.5407"
                                 y3="-0.8004"
                                 z3="-1.6688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.8219"
                                 y3="0.1095"
                                 z3="-0.8753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.5409"
                                 y3="0.8011"
                                 z3="-1.6683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.8220"
                                 y3="-0.1093"
                                 z3="-0.8753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.5249"
                                 y3="-1.0176"
                                 z3="-1.6443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 16 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.2115999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16O4/c1-23-15-7-3-13(4-8-15)17-11-20(22)18(12-19(17)21)14-5-9-16(24-2)10-6-14/h3-12H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,13,15,14,16,17,19,18,20,11,12,7,8,21,22,5,6,9,10,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:40O1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s5s10;s6s9;s7;s8;s7;s8;s13;s14;s15;s16;s3s17s19;s4s18s20;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0472890 0.0746909 0.0742650</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="272">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="272">1.13250 0.85913 0.97991 0.84714 1.31591 1.14567 0.91825 0.38162 0.23091 0.32691 1.13250 0.85913 0.97992 0.84718 1.31590 1.14561 0.91824 0.38165 0.23093 0.32693 1.13221 0.85947 0.93940 0.88032 1.03307 1.31034 1.13079 0.19826 0.46951 0.28239 1.13221 0.85947 0.93941 0.88030 1.03310 1.31034 1.13080 0.19819 0.46948 0.28238 1.17438 0.81363 0.75869 0.47438 0.93721 0.93023 0.73570 -0.09774 -0.13859 0.24667 1.17438 0.81363 0.75869 0.47429 0.93721 0.93027 0.73574 -0.09780 -0.13864 0.24666 1.17424 0.81386 0.74914 0.41378 0.89774 0.81973 0.93002 -0.14132 0.21459 -0.21995 1.17424 0.81386 0.74912 0.41409 0.89770 0.81967 0.92990 -0.14131 0.21464 -0.21980 1.17451 0.81367 0.79035 0.36246 0.93034 0.88815 0.70116 0.05434 0.09195 0.16793 1.17451 0.81367 0.79035 0.36248 0.93031 0.88815 0.70113 0.05439 0.09196 0.16794 1.17440 0.81377 0.75839 0.56872 0.91115 0.96992 0.73860 0.13390 0.15747 0.21755 1.17440 0.81377 0.75839 0.56865 0.91120 0.96995 0.73860 0.13392 0.15750 0.21751 1.17436 0.81398 0.75366 0.53050 0.92693 0.76444 0.93780 0.06863 0.24019 0.14628 1.17436 0.81398 0.75366 0.53064 0.92685 0.76437 0.93770 0.06862 0.24026 0.14624 1.17436 0.81393 0.75177 0.54870 0.92827 0.76264 0.93744 0.09257 0.23562 0.15495 1.17436 0.81393 0.75178 0.54869 0.92825 0.76261 0.93743 0.09253 0.23566 0.15496 1.17430 0.81409 0.74899 0.52775 0.92778 0.79162 0.93113 0.06207 0.24271 0.13455 1.17430 0.81409 0.74898 0.52776 0.92775 0.79165 0.93114 0.06208 0.24272 0.13450 1.17426 0.81407 0.74719 0.51705 0.93215 0.80417 0.92896 0.05595 0.28477 0.11843 1.17426 0.81407 0.74719 0.51701 0.93213 0.80417 0.92895 0.05592 0.28480 0.11843 1.17439 0.81399 0.77883 0.26752 0.77799 0.81702 0.97482 -0.03072 0.18895 -0.10606 1.17439 0.81399 0.77884 0.26750 0.77802 0.81701 0.97483 -0.03076 0.18895 -0.10601 1.17427 0.81430 0.74879 0.67988 0.91893 0.97368 0.77564 0.20601 0.18161 0.09314 1.17427 0.81430 0.74878 0.67988 0.91895 0.97367 0.77565 0.20602 0.18162 0.09315 0.51279 0.19588 0.51281 0.19582 0.51872 0.23393 0.51869 0.23404 0.51947 0.23737 0.51951 0.23732 0.51498 0.22997 0.51497 0.23001 0.51974 0.22764 0.51978 0.22758 0.51665 0.26007 0.51642 0.25777 0.51624 0.23151 0.51641 0.25777 0.51625 0.23149 0.51664 0.26008</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0004 0.0003 -3.0761</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0761</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.3895 -155.1151 -122.9020</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.6732 0.0039 -0.0071</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.7460 -27.9796 4.2336 10.6732 0.0039 -0.0071</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0794 -0.0042 17.1825 0.0097 0.0518 -203.7402 -0.0007 -0.0041 2.3300 -3.2522</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13849.5875 -847.8362 -695.6335 36.4635 0.1364 52.4505 0.0131 0.0241 -0.0132 -3070.3042 -2586.5734 -262.5919 -0.1060 0.0179 -9.1568</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.107227"
                                 y3="-2.495376"
                                 z3="-0.154479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.107176"
                                 y3="2.496068"
                                 z3="-0.154213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.202119"
                                 y3="-0.454344"
                                 z3="0.029152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-7.20229"
                                 y3="0.453887"
                                 z3="0.029326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.489485"
                                 y3="-0.079465"
                                 z3="-0.066335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.489517"
                                 y3="0.080111"
                                 z3="-0.066034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.963583"
                                 y3="-0.186689"
                                 z3="-0.074455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.963656"
                                 y3="0.187137"
                                 z3="-0.074097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.616684"
                                 y3="-1.31638"
                                 z3="-0.090991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.616706"
                                 y3="1.317017"
                                 z3="-0.09045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.843209"
                                 y3="1.141392"
                                 z3="-0.051889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.843191"
                                 y3="-1.140748"
                                 z3="-0.051512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.652354"
                                 y3="-1.290858"
                                 z3="0.518512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.652721"
                                 y3="1.291115"
                                 z3="0.518917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.751932"
                                 y3="0.845809"
                                 z3="-0.658999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.751792"
                                 y3="-0.845489"
                                 z3="-0.658741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.052886"
                                 y3="-1.342108"
                                 z3="0.54108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.053258"
                                 y3="1.342065"
                                 z3="0.541375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.158102"
                                 y3="0.802008"
                                 z3="-0.653538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.157972"
                                 y3="-0.801998"
                                 z3="-0.653344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.816015"
                                 y3="-0.298411"
                                 z3="-0.043239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.81615"
                                 y3="0.298244"
                                 z3="-0.043027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="8.043857"
                                 y3="0.595686"
                                 z3="-0.555687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.043783"
                                 y3="-0.59636"
                                 z3="-0.555473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.404035"
                                 y3="2.08097"
                                 z3="0.004551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.404008"
                                 y3="-2.080311"
                                 z3="0.005202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.078279"
                                 y3="-2.105896"
                                 z3="0.962382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.078787"
                                 y3="2.106237"
                                 z3="0.962811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.255991"
                                 y3="1.682664"
                                 z3="-1.1632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.255707"
                                 y3="-1.682214"
                                 z3="-1.163012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.581287"
                                 y3="-2.1807"
                                 z3="1.003897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.581862"
                                 y3="2.180518"
                                 z3="1.004218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.723523"
                                 y3="1.607426"
                                 z3="-1.131256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.723186"
                                 y3="-1.607507"
                                 z3="-1.131156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.86765"
                                 y3="1.570979"
                                 z3="-0.062932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.868265"
                                 y3="0.688559"
                                 z3="-1.644566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="9.077182"
                                 y3="0.267662"
                                 z3="-0.372778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.868259"
                                 y3="-0.689134"
                                 z3="-1.644374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-9.077186"
                                 y3="-0.268639"
                                 z3="-0.372464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.867258"
                                 y3="-1.571627"
                                 z3="-0.062782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 16 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.2115999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16O4/c1-23-15-7-3-13(4-8-15)17-11-20(22)18(12-19(17)21)14-5-9-16(24-2)10-6-14/h3-12H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,13,15,14,16,17,19,18,20,11,12,7,8,21,22,5,6,9,10,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:40O1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s5s10;s6s9;s7;s8;s7;s8;s13;s14;s15;s16;s3s17s19;s4s18s20;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 5.460595 0.000000 6.430182 8.819463 0.000000 8.819297 6.430755 14.433013 0.000000 2.447553 3.658380 5.725717 8.708649 0.000000 3.658420 2.447613 8.708573 5.725781 2.983274 0.000000 2.963527 4.875923 4.248242 10.186563 1.478014 4.461093 0.000000 4.875903 2.963798 10.186517 4.248278 4.461121 1.478041 5.939015 0.000000 1.278552 4.184549 6.642703 8.017772 1.514051 2.527230 2.604690 3.883256 0.000000 4.184541 1.278588 8.017858 6.642985 2.527209 1.514045 3.883279 2.604816 2.907925 0.000000 3.647781 2.376893 6.556575 8.075228 1.381438 2.562836 2.502058 3.924705 2.468498 1.470947 0.000000 2.376921 3.647830 8.074941 6.556487 2.562796 1.381464 3.924574 2.502031 1.470931 2.468485 2.837623 0.000000 2.895074 6.119354 3.679682 11.004850 2.547061 5.353512 1.430106 6.804942 3.096359 5.039516 3.759320 4.534025 0.000000 6.119484 2.895655 11.005183 3.679685 5.353812 2.547185 6.805253 1.430120 5.039726 3.096673 4.534493 3.759362 7.747949 0.000000 4.290981 5.156461 3.750699 10.982821 2.515163 5.330168 1.424514 6.773114 3.850646 4.430608 2.986071 5.042876 2.441678 7.510970 0.000000 5.156207 4.291218 10.982457 3.750700 5.329984 2.515139 6.772862 1.424530 4.430311 3.850734 5.042816 2.985944 7.510370 2.441674 7.691967 0.000000 4.169179 7.291186 2.381049 12.396646 3.828975 6.722673 2.465576 8.184252 4.481079 6.293970 4.923491 5.929202 1.401651 9.095161 2.814188 8.899919 0.000000 7.291210 4.169788 12.396924 2.381048 6.722913 3.829063 8.184502 2.465584 6.294081 4.481386 5.929634 4.923468 9.095081 1.401643 8.900480 2.814159 10.456527 0.000000 5.247036 6.509445 2.494492 12.384134 3.818449 6.712462 2.475637 8.165585 5.042669 5.825008 4.369836 6.336581 2.832149 8.901937 1.406863 9.060932 2.456708 10.295211 0.000000 6.509157 5.247411 12.383801 2.494497 6.712327 3.818457 8.165377 2.475670 5.824730 5.042834 6.336615 4.369701 8.901353 2.832154 9.060998 1.406863 10.294659 2.456690 10.440030 0.000000 5.197279 7.466726 1.396725 13.040225 4.332127 7.315367 2.854790 8.793141 5.298263 6.632627 5.177055 6.712274 2.445801 9.617670 2.439024 9.603180 1.418836 11.007908 1.419942 11.002464 0.000000 7.466585 5.197810 13.040204 1.396725 7.315430 4.332189 8.793171 2.854826 6.632546 5.298525 6.712528 5.176977 9.617336 2.445812 9.603512 2.439017 11.007629 1.418835 11.002760 1.419936 11.647457 0.000000 7.604766 9.354894 1.467352 15.258025 6.607199 9.559854 5.162643 11.025615 7.683414 8.702995 7.238850 9.069124 4.898801 11.766407 4.300449 11.883810 3.728786 13.164158 2.894775 13.275969 2.454647 13.872674 0.000000 9.354573 7.605304 15.257768 1.467351 9.559793 6.607236 11.025484 5.162682 8.702750 7.683666 9.069289 7.238705 11.765857 4.898806 11.884000 4.300455 13.163636 3.728781 13.276100 2.894783 13.872460 2.454642 16.131743 0.000000 4.588717 2.550233 6.328207 8.758814 2.163285 3.518673 2.753309 4.761251 3.488701 2.162416 1.095682 3.928439 4.085134 5.143853 2.734692 5.965456 5.031843 6.521564 4.020180 7.197518 5.012914 7.437166 6.826945 9.835801 0.000000 2.550310 4.588765 8.758411 6.327939 3.518637 2.163286 4.761092 2.753200 2.162415 3.488671 3.928436 1.095678 5.143299 4.084988 5.965489 2.734537 6.521012 5.031617 7.197429 4.019952 7.436817 5.012669 9.835533 6.826645 5.020096 0.000000 2.298721 6.320039 4.539230 10.635467 2.772895 5.167303 2.184386 6.545018 2.791483 5.145649 4.070523 4.163822 1.091270 7.552662 3.434422 7.132077 2.158691 8.842374 3.923362 8.493913 3.431250 9.268312 5.853208 11.326201 4.609814 4.583420 0.000000 6.320276 2.299340 10.636039 4.539265 5.167741 2.772992 6.545507 2.184348 5.145999 2.791786 4.164444 4.070583 7.552874 1.091268 7.132858 3.434393 8.842683 2.158727 8.494701 3.923366 9.268870 3.431283 11.326995 5.853239 4.584167 4.609672 7.459995 0.000000 4.805280 4.551582 4.643321 10.597530 2.725573 5.127553 2.182968 6.488971 4.136404 4.035130 2.710997 5.100078 3.439054 7.121315 1.095674 7.466931 3.909303 8.489123 2.157160 8.787962 3.425302 9.245277 4.947147 11.543317 2.225316 6.102518 4.347743 6.695427 0.000000 4.551215 4.805404 10.596935 4.643287 5.127217 2.725541 6.488537 2.183004 4.034659 4.136436 5.099848 2.710876 7.120533 3.439069 7.466721 1.095673 8.488364 3.909271 8.787668 2.157118 9.244725 3.425267 11.542869 4.947106 6.102290 2.225307 6.694488 4.347734 7.329707 0.000000 4.632286 8.243113 2.560767 13.088570 4.722651 7.500153 3.462845 8.932232 5.156852 7.200468 5.882207 6.593126 2.179037 9.877025 3.907879 9.573584 1.093912 11.212375 3.438418 10.953491 2.166703 11.710798 4.025527 13.805227 6.050616 7.057040 2.504470 9.663146 5.002888 9.112433 0.000000 8.243208 4.632963 13.089057 2.560753 7.500504 4.722757 8.932627 3.462851 7.200677 5.157199 6.593685 5.882208 9.877100 2.179022 9.574312 3.907853 11.212549 1.093914 10.954236 3.438400 11.711270 2.166696 13.805985 4.025512 7.057761 6.050385 9.662977 2.504519 9.113353 5.002858 11.984829 0.000000 6.252780 6.957208 2.789926 13.028976 4.680462 7.449519 3.457303 8.865770 5.975835 6.431650 5.019929 7.200002 3.925751 9.525601 2.165700 9.799064 3.456329 10.909038 1.093898 11.155297 2.196486 11.664572 2.595930 13.954458 4.491356 8.105099 5.016911 9.061710 2.468885 9.562913 4.350748 11.519566 0.000000 6.956777 6.253103 13.028415 2.789948 7.449254 4.680437 8.865398 3.457329 6.431224 5.975955 7.199917 5.019745 9.524832 3.925757 9.798956 2.165696 10.908279 3.456319 11.155103 1.093899 11.664066 2.196487 13.954092 2.595958 8.105058 4.491119 9.060743 5.016915 9.563047 2.468815 11.518599 4.350739 11.889614 0.000000 7.889673 9.022839 2.133856 15.111568 6.588244 9.475193 5.209549 10.919356 7.804751 8.488201 7.037574 9.123176 5.128051 11.538450 4.221410 11.883002 4.095583 12.937058 2.877808 13.253167 2.775646 13.742876 1.106821 16.065916 6.484055 9.964949 6.124440 11.007412 4.742411 11.641413 4.521136 13.505544 2.395814 13.998382 0.000000 7.620330 9.276141 2.133380 15.165046 6.615853 9.509472 5.223717 10.956656 7.682370 8.648987 7.217555 9.042879 5.135261 11.737839 4.235596 11.762265 4.102074 13.121402 2.887904 13.148656 2.783898 13.783341 1.106850 16.000951 6.815033 9.816487 6.127735 11.342230 4.742682 11.383989 4.525182 13.789413 2.389085 13.793587 1.811142 0.000000 8.438141 10.427594 2.049074 16.285502 7.601812 10.572814 6.137714 12.044811 8.612121 9.754606 8.286416 10.025001 5.714205 12.802071 5.364184 12.880352 4.429611 14.200682 3.965292 14.278043 3.326297 14.897014 1.099462 17.143727 7.893520 10.747613 6.588116 12.366557 6.042621 12.511061 4.484528 14.847313 3.690161 14.937948 1.804884 1.804461 0.000000 9.275864 7.620915 15.164832 2.133373 9.509432 6.615984 10.956546 5.223864 8.648739 7.682730 9.043037 7.217530 11.737320 5.135365 11.762477 4.235708 13.120922 4.102134 13.148816 2.887998 13.783166 2.783950 16.000983 1.106851 9.816714 6.814912 11.341476 6.127851 11.384459 4.742738 13.788706 4.525213 13.793985 2.389172 15.975854 15.796716 17.020000 0.000000 10.427279 8.438739 16.285318 2.049077 10.572798 7.601858 12.044735 6.137753 9.754389 8.612407 10.025228 8.286269 12.801561 5.714212 12.880620 5.364190 14.200206 4.429613 14.278261 3.965300 14.896869 3.326296 17.143826 1.099462 10.747967 7.893190 12.365786 6.588156 12.511599 6.042581 14.846589 4.484520 14.938420 3.690190 17.047213 17.020071 18.162289 1.804460 0.000000 9.022367 7.890071 15.111019 2.133864 9.474978 6.588158 10.919034 5.209481 8.487827 7.804840 9.123202 7.037279 11.537686 5.127961 11.882973 4.221315 12.936284 4.095510 13.253043 2.877728 13.742395 2.775581 16.065609 1.106820 9.965082 6.483593 11.006415 6.124376 11.641649 4.742272 13.504523 4.521075 13.998476 2.395778 16.045663 15.975518 17.046793 1.811140 1.804884 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0141380 0.0731222 0.0692090</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= 246 246 246 246 246 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 15576 NPrTT= 80752 LenC2= 11788 LenP2D= 37244.</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= 272 RedAO= T EigKep= 3.08D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 247 247 247 247 247 MxSgAt= 40 MxSgA2= 40.</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">-1070.80635497106</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.92467045717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118315486111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.03826104540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113590588230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.38248788500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.655773160400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.10397233490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.721484449896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.16107546289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057103127991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.16175773160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000682268712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.16181046606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052734457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.16182355467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013088611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.16173996559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000083589081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.16173820883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001756759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.16174054573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002336896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.16174053665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000009074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.16174065356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.16174065620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.16174065643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.16174065646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.16174065646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-1071.16174066</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.067665490641e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.105147343043e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.163282608826e+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=699679674.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243846 IEndB=      243846 NGot=   939524096 MDV=   250017495</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017495 LenY=   249943070</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=  37128 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">-1.67557794e-04 1.14149256e-04 -1.21024743e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 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">0.031472335 -0.054247301 -0.001097121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031415898 0.054119744 -0.001074884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023020140 -0.000095974 0.026281260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023087453 0.000078565 0.026237004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011998429 -0.008138011 0.001948964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012124133 0.008181020 0.001934827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013993287 -0.006212768 -0.004336422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013670363 0.006179914 -0.004246509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025675769 0.036004851 0.000136700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025738325 -0.035879821 0.000125360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015631962 0.016529302 -0.000079570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015627103 -0.016525195 -0.000085760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005484568 -0.000800728 0.009001943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005373499 0.000807998 0.008853671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000600263 -0.000465446 -0.004994996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000516908 0.000493053 -0.004839651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002984991 0.000241454 0.016615565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002842455 -0.000247564 0.016697426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012704807 0.000676840 -0.017577956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012691358 -0.000664570 -0.017406420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006062487 -0.000116179 -0.012219510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006171347 0.000114195 -0.012339177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019513916 0.000075112 -0.005875743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019526573 -0.000076430 -0.005922392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001892109 0.005974180 -0.000054308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001899397 -0.006004081 -0.000055554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003482011 -0.000366808 0.003948448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003448317 0.000361664 0.003911864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003871006 -0.000310506 -0.003764201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003911045 0.000306536 -0.003828384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005095145 0.000098738 0.003336905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005089552 -0.000102595 0.003313885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006442467 0.000152858 -0.002056466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006466477 -0.000153050 -0.002119897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004273501 0.004043680 -0.007139720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004215734 -0.003845265 -0.007163505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003949096 -0.000048913 0.005088011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004220425 0.003853328 -0.007138748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003959288 0.000046712 0.005100133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004280454 -0.004038540 -0.007115072</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054247301</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012886529</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">-1071.20493841073</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.20497300415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034593419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.20497227056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000733588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.20497324891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000978345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.20497324989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.20497328095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.20497328536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.20497328572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.20497328576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.20497328575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-1071.20497329</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.066006578344e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.043126346511e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.133427791033e+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=699679674.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243846 IEndB=      243846 NGot=   939524096 MDV=   250017495</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017495 LenY=   249943070</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=  37128 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="272">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                     <array dataType="xsd:string" dictRef="x:label" size="272">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="272">-18.807023 -18.807014 -18.761705 -18.761702 -9.995886 -9.995871 -9.978742 -9.978734 -9.961158 -9.961153 -9.944753 -9.944731 -9.926002 -9.925987 -9.921456 -9.921450 -9.921233 -9.921220 -9.919004 -9.918997 -9.913113 -9.913101 -9.910567 -9.910557 -0.982673 -0.982665 -0.951854 -0.949809 -0.796792 -0.791965 -0.769670 -0.734893 -0.700327 -0.691577 -0.689492 -0.679699 -0.649135 -0.645689 -0.622633 -0.583585 -0.565157 -0.563701 -0.540861 -0.540101 -0.517358 -0.492066 -0.488258 -0.462260 -0.450305 -0.448036 -0.436650 -0.426494 -0.424124 -0.424032 -0.409857 -0.408999 -0.403470 -0.391918 -0.390008 -0.386600 -0.379825 -0.378192 -0.375305 -0.364159 -0.352832 -0.348716 -0.348591 -0.342566 -0.337317 -0.334574 -0.323623 -0.322567 -0.301695 -0.294932 -0.289900 -0.289277 -0.256476 -0.255692 -0.238193 -0.237970 -0.211774 -0.207413 -0.203095 -0.196560 -0.150341 -0.078428 -0.046770 -0.046316 -0.035301 -0.030022 0.000663 0.033317 0.033398 0.070718 0.080829 0.081463 0.083197 0.090123 0.096727 0.112779 0.113074 0.124973 0.137037 0.137488 0.143122 0.146493 0.153737 0.158124 0.158850 0.159362 0.159520 0.169338 0.175806 0.179276 0.182778 0.184643 0.189819 0.203392 0.203632 0.211914 0.214591 0.221547 0.222200 0.223800 0.239496 0.248073 0.252791 0.266874 0.268019 0.274334 0.281520 0.285100 0.287555 0.288463 0.289957 0.293769 0.295321 0.312599 0.315394 0.319652 0.325038 0.338454 0.339035 0.339831 0.342939 0.354742 0.355260 0.359377 0.365531 0.369886 0.372267 0.372594 0.380459 0.382985 0.391852 0.398054 0.398222 0.407434 0.409258 0.415446 0.417596 0.418488 0.419269 0.427635 0.432094 0.437002 0.455803 0.461816 0.463973 0.469767 0.472888 0.493716 0.499618 0.502370 0.505230 0.505897 0.528059 0.547969 0.554038 0.560365 0.574387 0.576186 0.587238 0.604517 0.615516 0.620084 0.622145 0.651417 0.655497 0.662787 0.679528 0.702678 0.716218 0.737381 0.741436 0.767311 0.772349 0.782507 0.785695 0.791362 0.800405 0.810893 0.829934 0.836890 0.853205 0.856577 0.863386 0.884309 0.902768 0.914420 0.923906 0.931432 0.957172 0.972397 0.977778 0.987015 1.013784 1.015266 1.025989 1.028104 1.040762 1.041021 1.047640 1.052425 1.053884 1.062480 1.075543 1.086111 1.088177 1.118022 1.155411 1.158431 1.168731 1.206892 1.211671 1.242658 1.283001 1.286479 1.330889 1.346413 1.358710 1.376142 1.468330 1.472891 1.652353 1.735436 1.768432 1.773342 22.234634 22.369917 22.444870 22.501175 22.501566 22.520816 22.554682 22.557611 22.565403 22.568056 22.598063 22.599443 22.664750 22.691328 22.707634 22.713884 22.726782 22.746942 22.773560 22.787404 41.533749 41.542941 41.543975 41.566974</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.066006578344D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12459.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-21T05:02:15.000+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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O 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="40">-0.137951 -0.137999 -0.235760 -0.235675 0.165452 0.165565 0.348165 0.347903 0.025149 0.025109 -0.443860 -0.443895 -0.356786 -0.356695 -0.400253 -0.400200 -0.354985 -0.354966 -0.376997 -0.376940 0.343261 0.343237 -0.566264 -0.566311 0.291329 0.291371 0.247350 0.247265 0.243165 0.243171 0.255053 0.255027 0.252623 0.252640 0.223281 0.225814 0.252248 0.225821 0.252260 0.223281</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="272">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="272">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  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|40  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="272">1.13256 0.85911 0.97809 0.87614 1.31962 1.09291 0.93906 0.41454 0.24586 0.35358 1.13256 0.85911 0.97810 0.87615 1.31965 1.09287 0.93904 0.41456 0.24584 0.35358 1.13234 0.85935 0.94678 0.90006 0.99409 1.17319 1.26048 0.19332 0.35688 0.43809 1.13234 0.85935 0.94678 0.90006 0.99412 1.17315 1.26049 0.19336 0.35684 0.43809 1.17444 0.81371 0.75717 0.49826 0.91803 0.92063 0.73335 -0.09669 -0.25423 0.23587 1.17444 0.81371 0.75717 0.49831 0.91802 0.92061 0.73335 -0.09669 -0.25433 0.23586 1.17431 0.81389 0.74914 0.45312 0.89400 0.89703 0.82403 -0.13424 -0.11768 0.08876 1.17431 0.81389 0.74914 0.45315 0.89399 0.89702 0.82403 -0.13425 -0.11762 0.08873 1.17457 0.81371 0.78404 0.40093 0.92706 0.86304 0.69435 0.09550 0.05501 0.18092 1.17457 0.81371 0.78404 0.40099 0.92705 0.86303 0.69434 0.09568 0.05504 0.18092 1.17437 0.81386 0.74812 0.61077 0.90474 0.94915 0.76252 0.17449 0.13871 0.24029 1.17437 0.81386 0.74812 0.61079 0.90474 0.94914 0.76251 0.17444 0.13872 0.24030 1.17441 0.81397 0.75654 0.56338 0.92894 0.89137 0.78155 0.05709 0.15431 0.20985 1.17441 0.81397 0.75654 0.56340 0.92893 0.89138 0.78156 0.05704 0.15439 0.20987 1.17439 0.81394 0.75101 0.58322 0.92205 0.88309 0.80111 0.08257 0.17427 0.20380 1.17439 0.81394 0.75101 0.58321 0.92206 0.88307 0.80112 0.08265 0.17425 0.20377 1.17434 0.81407 0.74885 0.55399 0.92536 0.88939 0.81571 0.06770 0.15998 0.21915 1.17434 0.81407 0.74885 0.55397 0.92537 0.88938 0.81571 0.06772 0.15994 0.21913 1.17431 0.81409 0.74468 0.53915 0.92314 0.88716 0.83012 0.06302 0.14923 0.24115 1.17431 0.81409 0.74468 0.53915 0.92313 0.88717 0.83013 0.06298 0.14927 0.24115 1.17449 0.81399 0.77915 0.32562 0.76281 0.92521 0.83239 -0.03934 -0.02409 0.12600 1.17449 0.81399 0.77915 0.32561 0.76280 0.92521 0.83240 -0.03932 -0.02410 0.12599 1.17435 0.81432 0.74890 0.68939 0.87374 0.83545 0.92618 0.17581 0.13012 0.16870 1.17435 0.81432 0.74890 0.68939 0.87380 0.83539 0.92618 0.17584 0.13008 0.16871 0.51077 0.22371 0.51078 0.22368 0.51115 0.20956 0.51115 0.20954 0.51614 0.24322 0.51614 0.24320 0.51084 0.23463 0.51084 0.23463 0.51509 0.24184 0.51509 0.24183 0.51142 0.26311 0.51136 0.26310 0.51252 0.23775 0.51136 0.26310 0.51252 0.23775 0.51142 0.26311</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O 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="40">-0.211477 -0.211456 -0.254579 -0.254576 0.299463 0.299548 0.357645 0.357610 0.010856 0.010605 -0.517000 -0.516989 -0.331426 -0.331485 -0.389460 -0.389463 -0.368534 -0.368481 -0.366051 -0.366045 0.323766 0.323768 -0.536957 -0.536957 0.265520 0.265541 0.279297 0.279308 0.240640 0.240662 0.254533 0.254531 0.243078 0.243083 0.225467 0.225539 0.249733 0.225542 0.249734 0.225469</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.04978573e-04 -3.41570877e-04 -4.64937831e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0005 -0.0009 -1.1818</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1818</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.8367 -146.3848 -139.0017</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">30.3698 -0.0016 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">43.9044 -25.6437 -18.2607 30.3698 -0.0016 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0300 -0.0528 46.8858 -0.0022 -0.0363 -94.8295 0.0034 -0.0101 25.8432 -40.7801</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12727.1046 -1371.4299 -322.8364 1535.3078 0.0876 232.2221 -0.0361 0.2232 -0.0232 -3026.5769 -2992.2399 -247.6828 0.0256 0.0656 67.2408</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1071.2049733</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.81E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.251E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">32.6418259,-19.0654711,-13.5763548,22.5792284,-0.0012091,-0.000335</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H16O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.000205 -0.0003416 -0.4649378</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="1.10722732"
                        y3="-2.49537573"
                        z3="-0.15447934">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000020012 -0.000082957 0.000026162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000007340 0.000045049 0.000083411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000013466 -0.000058612 -0.000005299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000009986 0.000057644 -0.000004178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000027533 -0.000007674 -0.000026281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000029739 -0.000008310 0.000044722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000226 0.000011712 0.000009786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000312 -0.000015547 0.000015041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000034838 0.000097487 -0.000005164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000035559 -0.000054809 -0.000185367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000022305 -0.000009428 0.000062420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005118 0.000013894 -0.000009095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000032883 -0.000032365 0.000019616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000062560 0.000025034 0.000001715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008215 -0.000000282 -0.000037831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010004 0.000001976 -0.000040728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000056455 -0.000001059 -0.000019339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000060296 0.000010963 -0.000010396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000015016 -0.000016673 0.000011310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000015960 0.000017026 0.000010499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000049602 0.000044929 0.000015725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000049404 -0.000045216 0.000019081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000052400 0.000019188 -0.000006840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000053436 -0.000018848 -0.000010482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000035146 -0.000008363 0.000019800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000033320 0.000005915 0.000011486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000012235 0.000019872 -0.000012325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000013037 -0.000012591 -0.000008110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000016777 -0.000012436 0.000005016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000010664 0.000013977 0.000005994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001392 0.000012556 0.000003665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001759 -0.000012902 0.000002483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001672 -0.000011478 0.000007548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001528 0.000012202 0.000008364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000004813 -0.000003936 -0.000012813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001077 0.000009558 0.000007649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000031151 0.000003781 0.000003157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001128 -0.000010029 0.000008113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000031547 -0.000003378 0.000003244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000004866 0.000004128 -0.000011758</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.10717576"
                        y3="2.49606831"
                        z3="-0.1542133"/>
                  <atom elementType="O"
                        id="a3"
                        x3="7.20211902"
                        y3="-0.45434368"
                        z3="0.02915181"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-7.20228956"
                        y3="0.45388658"
                        z3="0.02932609"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.48948546"
                        y3="-0.07946464"
                        z3="-0.06633544"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.48951714"
                        y3="0.08011078"
                        z3="-0.06603428"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.96358272"
                        y3="-0.18668911"
                        z3="-0.07445457"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.96365581"
                        y3="0.18713731"
                        z3="-0.07409723"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.61668358"
                        y3="-1.31638004"
                        z3="-0.09099071"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.6167064"
                        y3="1.31701684"
                        z3="-0.09044976"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.84320881"
                        y3="1.14139161"
                        z3="-0.05188855"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.84319107"
                        y3="-1.14074751"
                        z3="-0.05151241"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.65235407"
                        y3="-1.29085754"
                        z3="0.51851221"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.65272133"
                        y3="1.29111495"
                        z3="0.51891667"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.75193175"
                        y3="0.84580926"
                        z3="-0.65899922"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.75179182"
                        y3="-0.84548943"
                        z3="-0.65874109"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.05288646"
                        y3="-1.34210783"
                        z3="0.54107954"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.05325835"
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                        z3="0.54137546"/>
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                        x3="5.15810243"
                        y3="0.80200801"
                        z3="-0.65353796"/>
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                        z3="-0.6533439"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.81601469"
                        y3="-0.29841053"
                        z3="-0.04323886"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.8161502"
                        y3="0.2982442"
                        z3="-0.04302743"/>
                  <atom elementType="C"
                        id="a23"
                        x3="8.04385722"
                        y3="0.59568559"
                        z3="-0.55568652"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-8.04378286"
                        y3="-0.59636039"
                        z3="-0.55547318"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.4040346"
                        y3="2.08096989"
                        z3="0.00455147"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.40400788"
                        y3="-2.08031075"
                        z3="0.00520174"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.07827852"
                        y3="-2.10589634"
                        z3="0.96238192"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.07878685"
                        y3="2.10623664"
                        z3="0.96281124"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.25599085"
                        y3="1.68266418"
                        z3="-1.16319988"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.25570655"
                        y3="-1.6822145"
                        z3="-1.16301204"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.58128739"
                        y3="-2.18069961"
                        z3="1.00389686"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.58186188"
                        y3="2.1805184"
                        z3="1.00421789"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.72352268"
                        y3="1.60742615"
                        z3="-1.1312557"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.72318579"
                        y3="-1.60750706"
                        z3="-1.13115571"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.86765001"
                        y3="1.57097894"
                        z3="-0.06293201"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.86826529"
                        y3="0.68855858"
                        z3="-1.64456649"/>
                  <atom elementType="H"
                        id="a37"
                        x3="9.07718236"
                        y3="0.26766216"
                        z3="-0.37277784"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.86825939"
                        y3="-0.68913394"
                        z3="-1.64437352"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-9.07718642"
                        y3="-0.26863942"
                        z3="-0.37246377"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.86725776"
                        y3="-1.57162747"
                        z3="-0.06278219"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.2115999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H16O4/c1-23-15-7-3-13(4-8-15)17-11-20(22)18(12-19(17)21)14-5-9-16(24-2)10-6-14/h3-12H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,13,15,14,16,17,19,18,20,11,12,7,8,21,22,5,6,9,10,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:40O1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s5s10;s6s9;s7;s8;s7;s8;s13;s14;s15;s16;s3s17s19;s4s18s20;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000094727</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jun-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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H16O4)]</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="1.10723"
                        y3="-2.49538"
                        z3="-0.15448"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.10718"
                        y3="2.49607"
                        z3="-0.15421"/>
                  <atom elementType="O"
                        id="a3"
                        x3="7.20212"
                        y3="-0.45434"
                        z3="0.02915"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-7.20229"
                        y3="0.45389"
                        z3="0.02933"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.48949"
                        y3="-0.07947"
                        z3="-0.06634"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.48952"
                        y3="0.08011"
                        z3="-0.06603"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.96358"
                        y3="-0.18669"
                        z3="-0.07446"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.96366"
                        y3="0.18714"
                        z3="-0.0741"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.61668"
                        y3="-1.31638"
                        z3="-0.09099"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.61671"
                        y3="1.31702"
                        z3="-0.09045"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.84321"
                        y3="1.14139"
                        z3="-0.05189"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.84319"
                        y3="-1.14075"
                        z3="-0.05151"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.65235"
                        y3="-1.29086"
                        z3="0.51851"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.65272"
                        y3="1.29112"
                        z3="0.51892"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.75193"
                        y3="0.84581"
                        z3="-0.6590"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.75179"
                        y3="-0.84549"
                        z3="-0.65874"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.05289"
                        y3="-1.34211"
                        z3="0.54108"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.05326"
                        y3="1.34207"
                        z3="0.54138"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.1581"
                        y3="0.80201"
                        z3="-0.65354"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.15797"
                        y3="-0.8020"
                        z3="-0.65334"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.81602"
                        y3="-0.29841"
                        z3="-0.04324"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.81615"
                        y3="0.29824"
                        z3="-0.04303"/>
                  <atom elementType="C"
                        id="a23"
                        x3="8.04386"
                        y3="0.59569"
                        z3="-0.55569"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-8.04378"
                        y3="-0.59636"
                        z3="-0.55547"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.40404"
                        y3="2.08097"
                        z3="0.00455"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.40401"
                        y3="-2.08031"
                        z3="0.0052"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.07828"
                        y3="-2.1059"
                        z3="0.96238"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.07879"
                        y3="2.10624"
                        z3="0.96281"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.25599"
                        y3="1.68266"
                        z3="-1.1632"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.25571"
                        y3="-1.68221"
                        z3="-1.16301"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.58129"
                        y3="-2.1807"
                        z3="1.0039"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.58186"
                        y3="2.18052"
                        z3="1.00422"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.72352"
                        y3="1.60743"
                        z3="-1.13126"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.72319"
                        y3="-1.60751"
                        z3="-1.13116"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.86765"
                        y3="1.57098"
                        z3="-0.06293"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.86827"
                        y3="0.68856"
                        z3="-1.64457"/>
                  <atom elementType="H"
                        id="a37"
                        x3="9.07718"
                        y3="0.26766"
                        z3="-0.37278"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.86826"
                        y3="-0.68913"
                        z3="-1.64437"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-9.07719"
                        y3="-0.26864"
                        z3="-0.37246"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.86726"
                        y3="-1.57163"
                        z3="-0.06278"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
               </bondArray>
               <formula concise="C 20 H 16 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.2115999999998</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/C20H16O4/c1-23-15-7-3-13(4-8-15)17-11-20(22)18(12-19(17)21)14-5-9-16(24-2)10-6-14/h3-12H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,13,15,14,16,17,19,18,20,11,12,7,8,21,22,5,6,9,10,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:40O1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s5s10;s6s9;s7;s8;s7;s8;s13;s14;s15;s16;s3s17s19;s4s18s20;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/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-6131.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=000094727-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000094727</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 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="40">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="40">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000186 0.000037 0.044226 0.015207</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.372095e-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">1772.4869961820</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">640</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">84</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">84</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="1.107227"
                                 y3="-2.495376"
                                 z3="-0.154479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.107176"
                                 y3="2.496068"
                                 z3="-0.154213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.202119"
                                 y3="-0.454344"
                                 z3="0.029152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-7.20229"
                                 y3="0.453887"
                                 z3="0.029326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.489485"
                                 y3="-0.079465"
                                 z3="-0.066335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.489517"
                                 y3="0.080111"
                                 z3="-0.066034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.963583"
                                 y3="-0.186689"
                                 z3="-0.074455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.963656"
                                 y3="0.187137"
                                 z3="-0.074097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.616684"
                                 y3="-1.31638"
                                 z3="-0.090991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.616706"
                                 y3="1.317017"
                                 z3="-0.09045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.843209"
                                 y3="1.141392"
                                 z3="-0.051889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.843191"
                                 y3="-1.140748"
                                 z3="-0.051512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.652354"
                                 y3="-1.290858"
                                 z3="0.518512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.652721"
                                 y3="1.291115"
                                 z3="0.518917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.751932"
                                 y3="0.845809"
                                 z3="-0.658999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.751792"
                                 y3="-0.845489"
                                 z3="-0.658741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.052886"
                                 y3="-1.342108"
                                 z3="0.54108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.053258"
                                 y3="1.342065"
                                 z3="0.541375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.158102"
                                 y3="0.802008"
                                 z3="-0.653538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.157972"
                                 y3="-0.801998"
                                 z3="-0.653344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.816015"
                                 y3="-0.298411"
                                 z3="-0.043239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.81615"
                                 y3="0.298244"
                                 z3="-0.043027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="8.043857"
                                 y3="0.595686"
                                 z3="-0.555687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.043783"
                                 y3="-0.59636"
                                 z3="-0.555473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.404035"
                                 y3="2.08097"
                                 z3="0.004551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.404008"
                                 y3="-2.080311"
                                 z3="0.005202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.078279"
                                 y3="-2.105896"
                                 z3="0.962382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.078787"
                                 y3="2.106237"
                                 z3="0.962811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.255991"
                                 y3="1.682664"
                                 z3="-1.1632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.255707"
                                 y3="-1.682214"
                                 z3="-1.163012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.581287"
                                 y3="-2.1807"
                                 z3="1.003897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.581862"
                                 y3="2.180518"
                                 z3="1.004218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.723523"
                                 y3="1.607426"
                                 z3="-1.131256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.723186"
                                 y3="-1.607507"
                                 z3="-1.131156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.86765"
                                 y3="1.570979"
                                 z3="-0.062932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.868265"
                                 y3="0.688559"
                                 z3="-1.644566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="9.077182"
                                 y3="0.267662"
                                 z3="-0.372778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.868259"
                                 y3="-0.689134"
                                 z3="-1.644374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-9.077186"
                                 y3="-0.268639"
                                 z3="-0.372464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.867258"
                                 y3="-1.571627"
                                 z3="-0.062782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 16 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.2115999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16O4/c1-23-15-7-3-13(4-8-15)17-11-20(22)18(12-19(17)21)14-5-9-16(24-2)10-6-14/h3-12H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,13,15,14,16,17,19,18,20,11,12,7,8,21,22,5,6,9,10,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:40O1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s5s10;s6s9;s7;s8;s7;s8;s13;s14;s15;s16;s3s17s19;s4s18s20;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 5.460595 0.000000 6.430182 8.819464 0.000000 8.819298 6.430755 14.433014 0.000000 2.447553 3.658380 5.725717 8.708649 0.000000 3.658420 2.447613 8.708573 5.725782 2.983273 0.000000 2.963528 4.875923 4.248242 10.186564 1.478015 4.461093 0.000000 4.875903 2.963798 10.186518 4.248278 4.461121 1.478041 5.939016 0.000000 1.278552 4.184549 6.642702 8.017772 1.514050 2.527230 2.604690 3.883257 0.000000 4.184541 1.278588 8.017858 6.642985 2.527209 1.514045 3.883279 2.604817 2.907926 0.000000 3.647782 2.376893 6.556575 8.075228 1.381439 2.562836 2.502058 3.924706 2.468499 1.470946 0.000000 2.376920 3.647830 8.074941 6.556488 2.562795 1.381465 3.924574 2.502031 1.470932 2.468485 2.837624 0.000000 2.895074 6.119354 3.679682 11.004850 2.547061 5.353512 1.430106 6.804943 3.096359 5.039516 3.759321 4.534025 0.000000 6.119484 2.895655 11.005183 3.679686 5.353811 2.547185 6.805253 1.430120 5.039726 3.096673 4.534493 3.759362 7.747948 0.000000 4.290981 5.156461 3.750699 10.982822 2.515164 5.330168 1.424513 6.773115 3.850646 4.430608 2.986071 5.042877 2.441678 7.510970 0.000000 5.156207 4.291217 10.982457 3.750700 5.329983 2.515139 6.772863 1.424529 4.430312 3.850734 5.042817 2.985945 7.510370 2.441674 7.691967 0.000000 4.169179 7.291186 2.381050 12.396646 3.828975 6.722673 2.465576 8.184252 4.481078 6.293969 4.923491 5.929202 1.401651 9.095161 2.814188 8.899919 0.000000 7.291210 4.169788 12.396924 2.381049 6.722912 3.829063 8.184502 2.465583 6.294081 4.481386 5.929634 4.923468 9.095080 1.401643 8.900480 2.814158 10.456526 0.000000 5.247036 6.509445 2.494492 12.384134 3.818449 6.712461 2.475636 8.165585 5.042668 5.825007 4.369836 6.336581 2.832149 8.901937 1.406863 9.060932 2.456708 10.295210 0.000000 6.509156 5.247411 12.383800 2.494498 6.712326 3.818457 8.165376 2.475669 5.824730 5.042834 6.336615 4.369701 8.901352 2.832154 9.060998 1.406863 10.294658 2.456690 10.440030 0.000000 5.197279 7.466726 1.396725 13.040226 4.332128 7.315367 2.854790 8.793141 5.298262 6.632627 5.177056 6.712274 2.445801 9.617670 2.439024 9.603180 1.418837 11.007908 1.419942 11.002464 0.000000 7.466584 5.197810 13.040204 1.396726 7.315430 4.332189 8.793171 2.854826 6.632546 5.298525 6.712529 5.176977 9.617335 2.445813 9.603512 2.439017 11.007628 1.418835 11.002759 1.419936 11.647457 0.000000 7.604766 9.354894 1.467352 15.258026 6.607200 9.559853 5.162643 11.025615 7.683413 8.702995 7.238849 9.069124 4.898801 11.766407 4.300448 11.883810 3.728787 13.164158 2.894776 13.275969 2.454647 13.872674 0.000000 9.354573 7.605303 15.257768 1.467351 9.559793 6.607236 11.025485 5.162682 8.702750 7.683666 9.069289 7.238706 11.765857 4.898806 11.884000 4.300455 13.163636 3.728781 13.276099 2.894783 13.872460 2.454642 16.131743 0.000000 4.588717 2.550234 6.328207 8.758815 2.163286 3.518673 2.753309 4.761251 3.488701 2.162416 1.095682 3.928439 4.085134 5.143853 2.734692 5.965456 5.031843 6.521564 4.020180 7.197518 5.012914 7.437167 6.826945 9.835801 0.000000 2.550309 4.588765 8.758411 6.327939 3.518637 2.163287 4.761092 2.753200 2.162415 3.488672 3.928437 1.095678 5.143299 4.084988 5.965489 2.734538 6.521011 5.031616 7.197429 4.019952 7.436817 5.012669 9.835533 6.826645 5.020096 0.000000 2.298721 6.320039 4.539229 10.635468 2.772895 5.167304 2.184386 6.545019 2.791484 5.145649 4.070524 4.163823 1.091270 7.552662 3.434421 7.132078 2.158689 8.842374 3.923362 8.493913 3.431250 9.268312 5.853208 11.326202 4.609813 4.583421 0.000000 6.320276 2.299339 10.636039 4.539266 5.167741 2.772993 6.545507 2.184348 5.146000 2.791786 4.164444 4.070584 7.552875 1.091268 7.132858 3.434393 8.842683 2.158727 8.494701 3.923366 9.268871 3.431283 11.326995 5.853239 4.584168 4.609673 7.459995 0.000000 4.805281 4.551583 4.643321 10.597530 2.725574 5.127553 2.182968 6.488972 4.136404 4.035130 2.710997 5.100078 3.439054 7.121315 1.095674 7.466931 3.909303 8.489123 2.157159 8.787962 3.425302 9.245277 4.947146 11.543317 2.225316 6.102519 4.347743 6.695427 0.000000 4.551216 4.805403 10.596936 4.643287 5.127217 2.725542 6.488538 2.183003 4.034659 4.136436 5.099849 2.710876 7.120533 3.439068 7.466722 1.095673 8.488364 3.909270 8.787668 2.157117 9.244725 3.425266 11.542869 4.947106 6.102291 2.225308 6.694489 4.347733 7.329708 0.000000 4.632285 8.243113 2.560767 13.088571 4.722651 7.500153 3.462845 8.932232 5.156851 7.200468 5.882207 6.593126 2.179036 9.877024 3.907879 9.573584 1.093912 11.212375 3.438419 10.953490 2.166703 11.710798 4.025528 13.805227 6.050616 7.057040 2.504470 9.663146 5.002888 9.112434 0.000000 8.243208 4.632963 13.089057 2.560753 7.500504 4.722757 8.932628 3.462851 7.200677 5.157199 6.593685 5.882208 9.877100 2.179023 9.574312 3.907852 11.212549 1.093915 10.954235 3.438400 11.711270 2.166695 13.805985 4.025511 7.057762 6.050385 9.662978 2.504519 9.113353 5.002857 11.984829 0.000000 6.252781 6.957208 2.789926 13.028977 4.680463 7.449519 3.457303 8.865770 5.975834 6.431650 5.019929 7.200003 3.925752 9.525601 2.165700 9.799064 3.456329 10.909038 1.093898 11.155297 2.196486 11.664573 2.595929 13.954459 4.491356 8.105100 5.016911 9.061710 2.468885 9.562913 4.350748 11.519567 0.000000 6.956777 6.253103 13.028415 2.789948 7.449254 4.680437 8.865399 3.457329 6.431225 5.975956 7.199917 5.019746 9.524832 3.925758 9.798957 2.165697 10.908278 3.456319 11.155102 1.093899 11.664067 2.196487 13.954092 2.595958 8.105058 4.491119 9.060744 5.016915 9.563047 2.468815 11.518598 4.350739 11.889615 0.000000 7.889673 9.022839 2.133857 15.111568 6.588245 9.475192 5.209549 10.919356 7.804751 8.488201 7.037573 9.123176 5.128051 11.538450 4.221410 11.883002 4.095583 12.937057 2.877809 13.253167 2.775646 13.742876 1.106821 16.065916 6.484055 9.964949 6.124439 11.007413 4.742411 11.641414 4.521136 13.505544 2.395814 13.998382 0.000000 7.620330 9.276140 2.133380 15.165046 6.615853 9.509472 5.223716 10.956656 7.682370 8.648987 7.217554 9.042878 5.135261 11.737838 4.235595 11.762265 4.102075 13.121401 2.887904 13.148655 2.783898 13.783341 1.106849 16.000950 6.815032 9.816487 6.127734 11.342230 4.742682 11.383989 4.525182 13.789413 2.389084 13.793587 1.811141 0.000000 8.438141 10.427594 2.049073 16.285502 7.601812 10.572814 6.137713 12.044811 8.612120 9.754605 8.286416 10.025000 5.714205 12.802070 5.364183 12.880351 4.429611 14.200681 3.965292 14.278043 3.326296 14.897013 1.099462 17.143726 7.893519 10.747613 6.588116 12.366557 6.042620 12.511061 4.484528 14.847313 3.690161 14.937948 1.804884 1.804461 0.000000 9.275864 7.620914 15.164831 2.133374 9.509431 6.615984 10.956546 5.223864 8.648739 7.682730 9.043036 7.217530 11.737320 5.135365 11.762476 4.235708 13.120921 4.102133 13.148815 2.887998 13.783166 2.783950 16.000982 1.106852 9.816714 6.814911 11.341476 6.127851 11.384458 4.742737 13.788705 4.525213 13.793985 2.389171 15.975854 15.796716 17.020000 0.000000 10.427279 8.438738 16.285317 2.049076 10.572797 7.601858 12.044735 6.137752 9.754389 8.612407 10.025228 8.286269 12.801561 5.714212 12.880620 5.364190 14.200205 4.429612 14.278260 3.965300 14.896869 3.326295 17.143825 1.099461 10.747967 7.893190 12.365786 6.588155 12.511599 6.042580 14.846588 4.484519 14.938419 3.690189 17.047213 17.020070 18.162288 1.804460 0.000000 9.022367 7.890070 15.111019 2.133863 9.474978 6.588158 10.919034 5.209481 8.487828 7.804840 9.123203 7.037279 11.537686 5.127961 11.882973 4.221315 12.936284 4.095510 13.253043 2.877729 13.742395 2.775581 16.065609 1.106820 9.965083 6.483593 11.006416 6.124376 11.641649 4.742271 13.504523 4.521075 13.998476 2.395779 16.045663 15.975518 17.046792 1.811140 1.804884 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H16O4</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="-1.163067"
                                 y3="-2.469937"
                                 z3="0.032963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.16297"
                                 y3="2.470472"
                                 z3="0.032697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.210542"
                                 y3="-0.292425"
                                 z3="-0.150668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.210642"
                                 y3="0.291806"
                                 z3="-0.150842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.490925"
                                 y3="-0.046044"
                                 z3="-0.055181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.490911"
                                 y3="0.046532"
                                 z3="-0.055482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.967061"
                                 y3="-0.120108"
                                 z3="-0.047061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.967083"
                                 y3="0.120396"
                                 z3="-0.047419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.646147"
                                 y3="-1.302265"
                                 z3="-0.030525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.646122"
                                 y3="1.302744"
                                 z3="-0.031066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.817371"
                                 y3="1.159978"
                                 z3="-0.069627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.817307"
                                 y3="-1.159491"
                                 z3="-0.070004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.680477"
                                 y3="-1.208516"
                                 z3="-0.640028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.680788"
                                 y3="1.208607"
                                 z3="-0.640433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.732003"
                                 y3="0.929849"
                                 z3="0.537483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.731809"
                                 y3="-0.929684"
                                 z3="0.537225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.081807"
                                 y3="-1.228273"
                                 z3="-0.662596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.082117"
                                 y3="1.228064"
                                 z3="-0.662891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.138803"
                                 y3="0.917666"
                                 z3="0.532022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.138612"
                                 y3="-0.917811"
                                 z3="0.531828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.821284"
                                 y3="-0.167687"
                                 z3="-0.078277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.821354"
                                 y3="0.167359"
                                 z3="-0.078489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-8.028466"
                                 y3="0.77626"
                                 z3="0.434171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="8.028316"
                                 y3="-0.77709"
                                 z3="0.433957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.356937"
                                 y3="2.111924"
                                 z3="-0.126067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.356863"
                                 y3="-2.111422"
                                 z3="-0.126718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.124866"
                                 y3="-2.036252"
                                 z3="-1.083898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.125321"
                                 y3="2.036424"
                                 z3="-1.084327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.217377"
                                 y3="1.755346"
                                 z3="1.041684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.217042"
                                 y3="-1.755047"
                                 z3="1.041496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.628923"
                                 y3="-2.054776"
                                 z3="-1.125413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.629433"
                                 y3="2.054424"
                                 z3="-1.125734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.685977"
                                 y3="1.73559"
                                 z3="1.00974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.685577"
                                 y3="-1.735821"
                                 z3="1.00964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.830382"
                                 y3="1.747346"
                                 z3="-0.058584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.850831"
                                 y3="0.865163"
                                 z3="1.52305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-9.068903"
                                 y3="0.471545"
                                 z3="0.251262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.850751"
                                 y3="-0.865895"
                                 z3="1.522858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="9.068824"
                                 y3="-0.472679"
                                 z3="0.250948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.829914"
                                 y3="-1.748142"
                                 z3="-0.058734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 16 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.2115999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16O4/c1-23-15-7-3-13(4-8-15)17-11-20(22)18(12-19(17)21)14-5-9-16(24-2)10-6-14/h3-12H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,13,15,14,16,17,19,18,20,11,12,7,8,21,22,5,6,9,10,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:40O1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s5s10;s6s9;s7;s8;s7;s8;s13;s14;s15;s16;s3s17s19;s4s18s20;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0141380 0.0731222 0.0692090</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= 15576 NPrTT= 80752 LenC2= 11788 LenP2D= 37244.</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= 272 RedAO= T EigKep= 3.08D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 247 247 247 247 247 MxSgAt= 40 MxSgA2= 40.</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">-1070.87183917020</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.97395426278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102115092572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.03167934178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057725079008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.58620244615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.445476895634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.16890676818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.582704322033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.19904574793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030138979746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.20408472455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005038976625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.20463058026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000545855703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.20467540001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044819754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.20467881065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003410641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.20496543828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000286627631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.20496002246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005415826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.20496610688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006084423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.20496606002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000046858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.20496618465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.20496619238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.20496619308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.20496619313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.20496619310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.20496619307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1071.20496619</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.066006593895e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.043126337185e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.133427780915e+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=699680122.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      244294 IEndB=      244294 NGot=   939524096 MDV=   250017047</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017047 LenY=   249942622</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=  37128 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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523420 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=699447916.</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= 37128 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 3.69D+03 5.08D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 8.94D+02 6.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 2.58D+00 1.50D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 1.69D-03 3.18D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">91 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 2.43D-07 2.96D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 3.23D-11 4.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 3.59D-15 4.92D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.74D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 591 with 123 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 312.97 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">609.754 32.691 212.867 -0.014 -0.002 116.282</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1230.253 292.830 638.387 -0.025 -0.002 198.789</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">PT3645.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-21T05:17:36.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-18.80702 -18.80702 -18.76171 -18.76170 -9.99589 -9.99587 -9.97874 -9.97873 -9.96116 -9.96115 -9.94475 -9.94473 -9.92600 -9.92599 -9.92146 -9.92145 -9.92123 -9.92122 -9.91900 -9.91900 -9.91311 -9.91310 -9.91057 -9.91056 -0.98267 -0.98267 -0.95185 -0.94981 -0.79679 -0.79196 -0.76967 -0.73489 -0.70033 -0.69158 -0.68949 -0.67970 -0.64914 -0.64569 -0.62263 -0.58358 -0.56516 -0.56370 -0.54086 -0.54010 -0.51736 -0.49207 -0.48826 -0.46226 -0.45030 -0.44804 -0.43665 -0.42649 -0.42413 -0.42403 -0.40986 -0.40900 -0.40347 -0.39192 -0.39001 -0.38660 -0.37983 -0.37819 -0.37531 -0.36416 -0.35283 -0.34872 -0.34859 -0.34257 -0.33732 -0.33457 -0.32362 -0.32257 -0.30169 -0.29493 -0.28990 -0.28928 -0.25648 -0.25569 -0.23819 -0.23797 -0.21177 -0.20741 -0.20309 -0.19656</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="188">-0.15034 -0.07843 -0.04677 -0.04632 -0.03530 -0.03002 0.00066 0.03332 0.03340 0.07072 0.08083 0.08146 0.08320 0.09012 0.09673 0.11278 0.11307 0.12497 0.13704 0.13749 0.14312 0.14649 0.15374 0.15812 0.15885 0.15936 0.15952 0.16934 0.17581 0.17928 0.18278 0.18464 0.18982 0.20339 0.20363 0.21191 0.21459 0.22154 0.22220 0.22380 0.23949 0.24807 0.25279 0.26687 0.26802 0.27433 0.28152 0.28510 0.28755 0.28846 0.28995 0.29377 0.29532 0.31260 0.31539 0.31965 0.32504 0.33845 0.33904 0.33983 0.34294 0.35474 0.35526 0.35938 0.36553 0.36989 0.37226 0.37259 0.38045 0.38299 0.39185 0.39805 0.39823 0.40743 0.40926 0.41544 0.41759 0.41849 0.41926 0.42763 0.43209 0.43700 0.45580 0.46182 0.46397 0.46976 0.47289 0.49372 0.49962 0.50237 0.50522 0.50589 0.52805 0.54797 0.55403 0.56037 0.57438 0.57618 0.58724 0.60451 0.61552 0.62008 0.62215 0.65142 0.65550 0.66278 0.67952 0.70268 0.71622 0.73738 0.74143 0.76731 0.77235 0.78251 0.78569 0.79136 0.80040 0.81089 0.82993 0.83689 0.85320 0.85658 0.86339 0.88431 0.90277 0.91442 0.92390 0.93143 0.95717 0.97240 0.97778 0.98702 1.01379 1.01527 1.02599 1.02810 1.04076 1.04102 1.04764 1.05243 1.05389 1.06248 1.07554 1.08611 1.08818 1.11803 1.15542 1.15843 1.16874 1.20689 1.21167 1.24264 1.28300 1.28648 1.33089 1.34641 1.35871 1.37614 1.46833 1.47289 1.65235 1.73543 1.76843 1.77334 22.23463 22.36992 22.44487 22.50117 22.50157 22.52082 22.55468 22.55761 22.56540 22.56806 22.59806 22.59944 22.66475 22.69133 22.70763 22.71388 22.72678 22.74694 22.77356 22.78740 41.53375 41.54294 41.54397 41.56697</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O 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="40">-0.211467 -0.211446 -0.254582 -0.254579 0.299463 0.299547 0.357608 0.357573 0.010834 0.010583 -0.517001 -0.516990 -0.331411 -0.331471 -0.389454 -0.389457 -0.368553 -0.368500 -0.366018 -0.366012 0.323781 0.323784 -0.536961 -0.536961 0.265525 0.265546 0.279301 0.279313 0.240642 0.240664 0.254537 0.254535 0.243067 0.243071 0.225470 0.225539 0.249733 0.225541 0.249735 0.225471</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O 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="24">-0.211467 -0.211446 -0.254582 -0.254579 0.299463 0.299547 0.357608 0.357573 0.010834 0.010583 -0.251475 -0.251444 -0.052109 -0.052158 -0.148812 -0.148793 -0.114016 -0.113965 -0.122951 -0.122941 0.323781 0.323784 0.163781 0.163786</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">1.88665481e-04 -3.44897159e-04 4.64933362e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.09754137e+02 3.26905645e+01 2.12866807e+02 -1.42775139e-02 -2.46903122e-03 1.16281825e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.5194 -3.7950 0.0001 0.0011 0.0012 1.6622 15.8568 39.5876 44.0267</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">15.8106 39.5850 44.0232 62.1928 64.2869 71.6180 110.6489 115.4411 120.1513 164.0243 173.4413 176.7392 204.8531 219.0578 228.1268 241.6051 273.1864 298.4245 299.9567 344.4345 353.4622 412.3570 412.6142 427.5815 427.8947 446.9018 465.0278 467.1562 488.5097 518.6477 538.2602 542.7084 613.5522 615.3715 624.6313 637.4589 669.1069 707.9690 731.1223 754.8927 764.7665 767.4717 775.8877 803.2345 809.6050 812.1096 836.5109 841.1297 894.6728 899.9867 910.7815 942.6258 944.0888 964.2524 964.4918 980.2205 983.0680 984.6746 1002.4777 1010.0891 1111.6884 1111.6922 1120.4065 1122.1570 1157.6285 1158.2974 1172.6681 1187.3695 1197.1657 1212.8527 1245.3766 1249.3252 1262.4202 1267.1502 1306.2605 1312.0574 1330.7192 1351.5764 1367.1691 1370.1994 1429.9085 1431.0015 1437.2743 1437.3929 1468.4338 1468.4402 1470.9459 1471.4334 1491.9239 1499.1298 1510.8780 1532.1084 1558.4930 1559.9341 1572.5219 1606.4544 1617.5807 1626.1234 2966.0038 2966.1786 3057.4373 3057.4492 3130.5039 3130.5364 3134.8880 3135.0562 3145.3360 3148.1373 3163.9211 3163.9367 3165.1682 3165.2741 3196.4741 3196.5177</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">6.1057 5.1305 3.6422 5.5164 5.4034 4.5769 4.8981 3.8666 5.1164 4.8622 3.6989 5.3500 2.9721 1.5352 1.4231 2.4918 4.0926 8.4666 4.2973 6.3099 5.8876 2.9543 2.9906 6.7498 4.0291 5.2849 6.7440 6.1008 4.3097 2.6387 5.8973 2.7130 6.2564 5.6900 7.1253 6.6609 5.0211 4.6420 3.9478 4.5435 3.6942 6.1058 3.7916 2.2515 1.2946 1.6898 1.7070 1.7231 6.9300 1.8175 1.5168 1.4185 1.3759 1.3657 1.3618 5.4651 8.7967 6.0065 2.5988 2.3281 1.2596 1.2595 1.4340 1.3833 1.3774 1.3300 2.1483 1.2817 1.9754 2.2364 2.5860 2.9840 1.8836 1.8882 1.4374 1.2983 3.3332 3.6330 3.9915 5.2406 3.5606 3.3921 1.2415 1.2530 1.0500 1.0499 1.0797 1.0728 3.8982 2.4916 4.2201 8.3441 6.4809 6.6630 8.3320 6.5537 6.3036 6.9153 1.0326 1.0327 1.1043 1.1043 1.0994 1.0994 1.0893 1.0892 1.0902 1.0910 1.0918 1.0918 1.0933 1.0933 1.0954 1.0954</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0009 0.0047 0.0042 0.0126 0.0132 0.0138 0.0353 0.0304 0.0435 0.0771 0.0656 0.0985 0.0735 0.0434 0.0436 0.0857 0.1800 0.4442 0.2278 0.4410 0.4334 0.2960 0.3000 0.7271 0.4346 0.6219 0.8593 0.7844 0.6060 0.4182 1.0067 0.4708 1.3876 1.2695 1.6380 1.5947 1.3245 1.3708 1.2433 1.5255 1.2730 2.1189 1.3448 0.8559 0.4999 0.6566 0.7038 0.7183 3.2682 0.8674 0.7413 0.7426 0.7225 0.7481 0.7464 3.0938 5.0088 3.4313 1.5388 1.3995 0.9172 0.9171 1.0606 1.0263 1.0875 1.0514 1.7406 1.0646 1.6680 1.9383 2.3631 2.7441 1.7687 1.7863 1.4450 1.3168 3.4777 3.9102 4.3957 5.7970 4.2894 4.0926 1.5110 1.5253 1.3340 1.3339 1.3764 1.3685 5.1122 3.2992 5.6759 11.5400 9.2745 9.5528 12.1392 9.9649 9.7179 10.7738 5.3523 5.3531 6.0820 6.0820 6.3477 6.3480 6.3073 6.3072 6.3549 6.3705 6.4391 6.4393 6.4534 6.4540 6.5942 6.5944</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">2.3692 1.2511 1.2441 0.2256 0.7306 2.4175 14.8998 3.1084 0.6738 0.0080 2.3326 0.6847 1.1033 0.9382 6.0158 1.1723 15.1633 4.8739 2.0537 1.8907 0.3581 0.0082 14.1220 52.2462 0.5288 0.9525 25.0911 0.0063 55.9961 21.0403 2.2959 21.2119 24.1612 0.0483 0.0445 4.9448 5.0747 0.8072 7.1156 8.3152 3.1701 1.0981 12.1204 27.2974 10.0068 3.8477 29.8635 113.9823 0.3661 3.6846 38.9806 1.4193 0.1044 18.4584 0.3434 110.6351 6.7362 36.0885 0.7969 16.5341 0.2388 0.3503 17.9426 4.2122 6.2223 0.0212 1449.1500 1.2061 26.5424 0.4843 374.7146 1.5645 0.0746 116.8824 0.8005 9.3325 0.1393 100.2169 38.4653 0.9947 4.8131 0.0346 61.2422 1.4637 9.7484 21.5098 191.0696 0.9392 1.2563 277.8786 0.2095 709.6102 131.8143 0.9149 399.5394 0.2675 452.2951 0.5859 174.7641 13.9209 30.6231 55.3690 60.6072 1.8180 4.6005 1.1472 11.8392 0.0747 6.7694 6.2106 31.2153 2.0505 5.6292 1.7348</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">8 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>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.971</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.941</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.258</scalar>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.672E-5</scalar>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H16O4)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0001964 -0.0003406 -0.4649334</array>
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                        id="a29"
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                        z3="-1.1632"/>
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                        x3="-3.255707"
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                        id="a31"
                        x3="5.581287"
                        y3="-2.1807"
                        z3="1.003897"/>
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                        id="a32"
                        x3="-5.581862"
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                        z3="1.004218"/>
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                        z3="-1.131256"/>
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                        id="a34"
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                        id="a35"
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                        id="a37"
                        x3="9.077182"
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                        x3="-7.867258"
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               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.2115999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H16O4/c1-23-15-7-3-13(4-8-15)17-11-20(22)18(12-19(17)21)14-5-9-16(24-2)10-6-14/h3-12H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,13,15,14,16,17,19,18,20,11,12,7,8,21,22,5,6,9,10,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:40O1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s5s10;s6s9;s7;s8;s7;s8;s13;s14;s15;s16;s3s17s19;s4s18s20;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
