<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226369</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.9368"
                        y3="-1.1434"
                        z3="0.8083"/>
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                        id="a2"
                        x3="4.9404"
                        y3="-1.1338"
                        z3="-0.8054"/>
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                        id="a3"
                        x3="-2.6519"
                        y3="-1.1759"
                        z3="2.3668"/>
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                        x3="2.6728"
                        y3="-1.1452"
                        z3="-2.3891"/>
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                        x3="-0.6259"
                        y3="3.0310"
                        z3="-1.3737"/>
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                        y3="-2.7775"
                        z3="-0.5765"/>
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                        y3="-2.7818"
                        z3="0.5504"/>
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                        x3="-3.9731"
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                        z3="-0.5882"/>
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                        z3="0.5994"/>
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                        z3="-0.5550"/>
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                        x3="7.4423"
                        y3="1.2417"
                        z3="0.6121"/>
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                        x3="-6.0610"
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                        y3="-3.2207"
                        z3="-0.5852"/>
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                        z3="-1.7471"/>
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                        z3="1.7644"/>
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                        z3="-1.6056"/>
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                        z3="3.5913"/>
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                        z3="2.5209"/>
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                        z3="-0.5346"/>
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                        z3="0.3030"/>
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                        z3="0.5838"/>
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                        y3="-4.2020"
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                        id="a57"
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                        y3="-2.7287"
                        z3="0.2566"/>
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                        z3="-0.1040"/>
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                        id="a60"
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                        z3="-0.2520"/>
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               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
               </bondArray>
               <formula concise="C26H26O8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">440.27339999999964</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/C26H26O8/c1-7-9-17-11-19(13-21(31-5)25(17)33-15(3)27)23(29)24(30)20-12-18(10-8-2)26(34-16(4)28)22(14-20)32-6/h7-8,11-14H,1-2,9-10H2,3-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,33,34,29,30,25,26,17,18,13,14,21,22,27,28,9,10,11,12,19,20,23,24,15,16,7,8,5,6,3,4,1,2/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)(25,26)(27,28)(29,30)(31,32)(33,34)/CRV:1.3,2.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1,29.1,30.1/rA:60OOOOO1O1O1O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s9s11;s10s12;s1s9;s2s10;s9;s10;s3s15;s4s16;s11s19;s12s20;s5s11;s6s12s23;s17;s18;s1s7;s2s8;s3;s4;s25;s26;s27;s28;s13;s14;s17;s17;s18;s18;s21;s22;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25315.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=000226369.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000226369</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
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                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 15 16 17 17 17 18 18 18 19 20 21 22 23 25 25 26 26 27 28 29 29 29 30 30 30 31 31 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">15 27 16 28 19 29 20 30 23 24 27 28 13 15 17 14 16 18 13 21 23 14 22 24 35 36 19 20 25 37 38 26 39 40 21 22 41 42 24 31 43 32 44 33 34 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.3636 1.4036 1.3636 1.4034 1.3623 1.4262 1.3624 1.4262 1.2224 1.2369 1.2238 1.2238 1.3949 1.3948 1.4931 1.395 1.3948 1.493 1.3948 1.3949 1.4804 1.3948 1.3949 1.4542 1.0875 1.0875 1.3949 1.3948 1.5061 1.096 1.0984 1.5062 1.0961 1.0985 1.395 1.3949 1.0824 1.0827 1.5095 1.3377 1.0875 1.3378 1.0874 1.5 1.5001 1.095 1.0955 1.0955 1.0951 1.0953 1.0955 1.0844 1.0844 1.0844 1.0843 1.0926 1.0937 1.0929 1.0937 1.0927 1.0928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">15 16 19 20 13 13 15 14 14 16 13 13 21 14 14 22 9 9 11 10 10 12 1 1 9 2 2 10 9 9 9 25 25 37 10 10 10 26 26 39 3 3 15 4 4 16 11 11 19 12 12 20 5 5 11 6 6 12 17 17 31 18 18 32 1 1 7 2 2 8 3 3 3 45 45 46 4 4 4 48 48 49 25 25 51 26 26 53 27 27 27 55 55 56 28 28 28 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 2 3 4 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">27 28 29 30 15 17 17 16 18 18 21 23 23 22 24 24 11 35 35 12 36 36 9 19 19 10 20 20 25 37 38 37 38 38 26 39 40 39 40 40 15 21 21 16 22 22 19 41 41 20 42 42 11 24 24 12 23 23 31 43 43 32 44 44 7 33 33 8 34 34 45 46 47 46 47 47 48 49 50 49 50 50 51 52 52 53 54 54 55 56 57 56 57 57 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">114.0141 114.0287 117.0265 117.0263 120.0039 119.2412 120.7548 119.9964 119.244 120.7596 119.9943 119.9995 120.0062 119.9959 119.993 120.0111 120.0026 119.6789 120.3184 120.0011 119.6384 120.3604 120.1963 119.8021 120.0016 120.1946 119.7972 120.0083 112.9857 111.0746 109.3993 110.9028 107.8695 104.1749 112.9865 111.0787 109.4042 110.8993 107.8728 104.1645 120.5959 119.4127 119.9915 120.598 119.4087 119.9933 120.0061 118.0147 121.979 120.005 118.0501 121.9447 123.1291 116.4451 120.4258 124.1436 114.5471 121.3023 124.1787 117.3714 118.443 124.1805 117.3684 118.4441 125.8578 109.9337 124.2084 125.8515 109.9391 124.2092 107.0331 111.6854 111.6902 106.7527 106.7459 112.5225 107.0348 111.689 111.6872 106.7479 106.7328 112.5364 120.462 121.4667 118.0711 120.4544 121.4676 118.0779 109.7241 109.3804 109.6871 108.6711 110.6733 108.6763 109.3832 109.7248 109.6861 108.6684 108.6711 110.6786</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="122">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">27 27 15 15 28 28 16 16 29 29 19 19 19 30 30 20 20 20 15 15 17 17 13 13 17 17 13 13 13 15 15 15 16 16 18 18 14 14 18 18 14 14 14 16 16 16 21 21 23 23 13 13 23 23 13 13 21 21 22 22 24 24 14 14 24 24 14 14 22 22 1 1 9 9 2 2 10 10 9 9 37 37 38 38 10 10 39 39 40 40 3 3 15 15 4 4 16 16 5 5 11 11 17 17 43 43 18 18 44 44 1 1 1 7 7 7 2 2 2 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">15 15 27 27 16 16 28 28 19 19 29 29 29 20 20 30 30 30 13 13 13 13 15 15 15 15 17 17 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 18 18 13 13 13 13 21 21 21 21 23 23 23 23 14 14 14 14 22 22 22 22 24 24 24 24 19 19 19 19 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 21 21 21 21 22 22 22 22 24 24 24 24 31 31 31 31 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">9 19 7 33 10 20 8 34 15 21 45 46 47 16 22 48 49 50 11 35 11 35 1 19 1 19 25 37 38 25 37 38 12 36 12 36 2 20 2 20 26 39 40 26 39 40 9 35 9 35 19 41 19 41 5 24 5 24 10 36 10 36 20 42 20 42 6 23 6 23 3 21 3 21 4 22 4 22 31 43 31 43 31 43 32 44 32 44 32 44 11 41 11 41 12 42 12 42 6 12 6 12 51 52 51 52 53 54 53 54 55 56 57 55 56 57 58 59 60 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">90.0067 -90.0136 -0.1082 179.9972 89.9934 -90.0078 -0.1 -179.9961 179.9983 -0.0294 -179.9181 63.5785 -63.4203 -179.9965 -0.0331 -179.9106 63.5888 -63.4291 -0.0095 -179.9102 179.9372 0.0366 179.9853 0.0056 0.0393 -179.9404 -90.0113 144.6228 30.1707 89.935 -35.4309 -149.883 -0.0004 -179.9138 179.9417 0.0282 179.9924 -0.0064 0.0512 -179.9476 -90.0088 144.6261 30.1813 89.9328 -35.4323 -149.8771 0.0067 179.9068 179.9542 -0.1458 0.0 -179.8339 -179.9474 0.2187 0.0566 -179.9962 -179.9959 -0.0487 0.0053 179.9181 179.9475 -0.1396 -0.0034 -179.8589 -179.9457 0.1988 1.015 179.9999 -179.0427 -0.0579 -0.0065 -179.9786 179.9733 0.0012 -0.0274 -179.9905 179.9714 0.0083 -117.6503 63.3273 7.8083 -171.2141 121.296 -57.7263 -117.6479 63.3296 7.8141 -171.2084 121.2895 -57.733 -179.9764 -0.1493 -0.0039 179.8232 -179.967 -0.1172 -0.0034 179.8464 89.9962 -89.0802 -89.9545 90.9692 -179.529 0.615 -0.5164 179.6276 -179.5246 0.6081 -0.512 179.6208 -60.7511 -179.8709 61.0253 119.3522 0.2324 -118.8714 179.961 -60.9204 60.8625 0.0629 119.1815 -119.0357</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">293</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</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">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 32896 NPrTT= 169282 LenC2= 24756 LenP2D= 72765.</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= 392 RedAO= T EigKep= 2.72D-04 NBF= 392</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392</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 19 out of a maximum of 293</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="283">2.67769 2.71027 2.67762 2.71025 2.63499 2.77457 2.63503 2.77457 2.40296 2.40297 2.34327 2.34329 2.66689 2.67296 2.88069 2.66684 2.67301 2.88069 2.68068 2.68730 2.81364 2.68075 2.68726 2.81361 2.06966 2.06966 2.69406 2.69396 2.87953 2.08518 2.09392 2.87951 2.08524 2.09389 2.66064 2.66064 2.06186 2.06184 2.92479 2.56084 2.07966 2.56085 2.07965 2.84956 2.84956 2.07722 2.09086 2.09029 2.07723 2.09085 2.09030 2.07069 2.07291 2.07068 2.07292 2.08794 2.07787 2.08271 2.07787 2.08794 2.08271 2.07946 2.07951 2.04988 2.04984 2.05854 2.11256 2.11177 2.05856 2.11282 2.11149 2.09332 2.05591 2.13360 2.09329 2.05600 2.13353 2.11769 2.10096 2.06441 2.11766 2.10097 2.06443 2.07824 2.07901 2.12382 2.07818 2.07903 2.12385 1.95255 1.93099 1.89013 1.90779 1.90260 1.87801 1.95275 1.93084 1.89006 1.90782 1.90261 1.87798 2.01530 2.18176 2.08585 2.01535 2.18177 2.08579 2.08696 2.08983 2.10594 2.08704 2.08982 2.10588 2.13401 2.05941 2.08895 2.13404 2.05931 2.08900 2.17890 2.01688 2.08740 2.17898 2.01680 2.08741 2.14629 1.90094 2.23588 2.14627 1.90094 2.23590 1.83252 1.93843 1.93591 1.91857 1.91766 1.91912 1.83252 1.93842 1.93590 1.91858 1.91767 1.91912 2.12070 2.12237 2.04012 2.12069 2.12237 2.04012 1.90061 1.91941 1.93218 1.90668 1.87394 1.93010 1.91944 1.90055 1.93217 1.90668 1.93014 1.87394 2.10956 -1.10078 -0.23577 2.91787 2.11000 -1.10033 -0.23588 2.91821 3.08235 -0.08478 -3.11400 1.09631 -1.04350 3.08217 -0.08490 -3.11421 1.09609 -1.04371 0.00227 3.12658 3.11705 -0.04183 3.08505 0.01403 -0.02974 -3.10075 -1.51764 2.63387 0.57958 1.59631 -0.53536 -2.58965 0.00235 3.12681 3.11732 -0.04141 3.08469 0.01367 -0.03029 -3.10131 -1.52384 2.62760 0.57347 1.59031 -0.54143 -2.59556 -0.01125 -3.13591 3.10224 -0.02241 0.00396 -3.10549 -3.10824 0.06550 0.01814 3.11559 3.13094 -0.05480 -0.01105 -3.13585 3.10249 -0.02232 0.00375 -3.10571 -3.10849 0.06523 0.01794 3.11472 3.13079 -0.05562 0.02530 -3.09226 3.09629 -0.02127 0.02571 -3.09190 3.09670 -0.02091 -2.18057 0.96159 -0.03567 3.10649 2.01270 -1.12833 -2.18096 0.96136 -0.03609 3.10623 2.01226 -1.12860 -3.10325 0.00590 0.01184 3.12100 -3.10338 0.00578 0.01178 3.12094 2.22642 -0.87226 -0.87290 2.31161 -3.13062 0.01506 0.01038 -3.12713 -3.13048 0.01517 0.01036 -3.12718 -1.31762 2.87682 0.73874 1.83682 -0.25192 -2.39001 2.87613 -1.31833 0.73799 -0.25214 1.83658 -2.39028</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000091 0.000021 0.008460 0.002200</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">-4.314589e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 15 16 17 17 17 18 18 18 19 20 21 22 23 25 25 26 26 27 28 29 29 29 30 30 30 31 31 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">15 27 16 28 19 29 20 30 23 24 27 28 13 15 17 14 16 18 13 21 23 14 22 24 35 36 19 20 25 37 38 26 39 40 21 22 41 42 24 31 43 32 44 33 34 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.417 1.4343 1.417 1.4344 1.3944 1.4684 1.3944 1.4684 1.2716 1.2716 1.24 1.24 1.4113 1.4145 1.5244 1.4113 1.4145 1.5244 1.4185 1.4221 1.4889 1.4186 1.4221 1.4889 1.0952 1.0952 1.4257 1.4256 1.5238 1.1034 1.1081 1.5238 1.1035 1.108 1.4079 1.4079 1.0911 1.0911 1.5478 1.3551 1.1005 1.3551 1.1005 1.5079 1.5079 1.0992 1.1064 1.1061 1.0992 1.1064 1.1061 1.0958 1.0969 1.0958 1.0969 1.1049 1.0996 1.1021 1.0996 1.1049 1.1021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">15 16 19 20 13 13 15 14 14 16 13 13 21 14 14 22 9 9 11 10 10 12 1 1 9 2 2 10 9 9 9 25 25 37 10 10 10 26 26 39 3 3 15 4 4 16 11 11 19 12 12 20 5 5 11 6 6 12 17 17 31 18 18 32 1 1 7 2 2 8 3 3 3 45 45 46 4 4 4 48 48 49 25 25 51 26 26 53 27 27 27 55 55 56 28 28 28 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 2 3 4 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">27 28 29 30 15 17 17 16 18 18 21 23 23 22 24 24 11 35 35 12 36 36 9 19 19 10 20 20 25 37 38 37 38 38 26 39 40 39 40 40 15 21 21 16 22 22 19 41 41 20 42 42 11 24 24 12 23 23 31 43 43 32 44 44 7 33 33 8 34 34 45 46 47 46 47 47 48 49 50 49 50 50 51 52 52 53 54 54 55 56 57 56 57 57 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">119.1284 119.1399 117.4419 117.4403 117.9451 121.0405 120.9961 117.9469 121.0555 120.9798 119.9408 117.7954 122.243 119.9402 117.8011 122.2384 121.3347 120.3738 118.2843 121.3325 120.3734 118.287 119.0805 119.1128 121.6855 119.0687 119.1245 121.6848 111.8688 110.6358 108.2994 109.309 109.0114 107.6041 111.8816 110.6264 108.2947 109.3102 109.0124 107.6027 115.4624 125.0088 119.5131 115.4692 125.0034 119.5112 119.5699 119.7376 120.6661 119.5736 119.737 120.6628 122.2724 117.9804 119.7013 122.2745 117.9912 119.6863 124.8416 115.5583 119.6001 124.8459 115.5535 119.6005 122.9699 108.914 128.1119 122.9721 108.9113 128.1122 104.9919 111.0561 110.9154 109.9272 109.8777 109.9677 104.9915 111.0565 110.9136 109.9283 109.8777 109.9683 121.5067 121.6028 116.8901 121.5063 121.6025 116.8908 108.899 109.9745 110.7029 109.2482 107.3701 110.5827 109.9751 108.8988 110.7014 109.2473 110.5849 107.3698</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="121">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">27 27 15 15 28 28 16 16 29 29 19 19 19 30 30 20 20 20 15 15 17 17 13 13 17 17 13 13 13 15 15 15 16 16 18 18 14 14 18 18 14 14 14 16 16 16 21 21 23 23 13 13 23 23 13 13 21 21 22 22 24 24 14 14 24 24 14 14 22 22 1 1 9 9 2 2 10 10 9 9 37 37 38 38 10 10 39 39 40 40 3 3 15 15 4 4 16 16 5 5 11 11 17 17 43 43 18 18 44 44 1 1 1 7 7 7 2 2 2 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">15 15 27 27 16 16 28 28 19 19 29 29 29 20 20 30 30 30 13 13 13 13 15 15 15 15 17 17 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 18 18 13 13 13 13 21 21 21 21 23 23 23 23 14 14 14 14 22 22 22 22 24 24 24 24 19 19 19 19 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 21 21 21 21 22 22 22 22 24 24 24 24 31 31 31 31 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">9 19 7 33 10 20 8 34 15 21 45 46 47 16 22 48 49 50 11 35 11 35 1 19 1 19 25 37 38 25 37 38 12 36 12 36 2 20 2 20 26 39 40 26 39 40 9 35 9 35 19 41 19 41 5 24 5 24 10 36 10 36 20 42 20 42 6 23 6 23 3 21 3 21 4 22 4 22 31 43 31 43 31 43 32 44 32 44 32 44 11 41 11 41 12 42 12 42 6 12 6 12 51 52 51 52 53 54 53 54 55 56 57 55 56 57 58 59 60 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">120.9124 -63.023 -13.477 167.2202 120.8718 -63.0742 -13.5556 167.1571 176.5077 -4.9463 -178.3174 62.9202 -59.6863 176.5179 -4.9613 -178.3291 62.9072 -59.6991 0.1334 179.1381 178.5921 -2.4032 176.7596 0.8002 -1.6998 -177.6592 -86.8806 150.9867 33.2813 91.5309 -30.6017 -148.3071 0.1317 179.1458 178.6088 -2.377 176.7449 0.796 -1.7334 -177.6823 -87.2465 150.6171 32.9215 91.1844 -30.952 -148.6476 -0.6476 -179.6725 177.734 -1.2909 0.2304 -177.9147 -178.0768 3.7781 1.0827 178.5685 179.4245 -3.0897 -0.6418 -179.676 177.7523 -1.2818 0.2266 -177.9082 -178.094 3.7712 1.0858 178.515 179.4406 -3.1302 1.4589 -177.1727 177.417 -1.2146 1.4526 -177.1551 177.3993 -1.2084 -124.8996 55.1271 -2.0104 178.0163 115.3556 -64.6177 -124.9179 55.1171 -2.0312 178.0039 115.3344 -64.6305 -177.8166 0.3109 0.675 178.8024 -177.7924 0.3248 0.673 178.7902 127.5185 -50.02 -50.0744 132.3872 -179.377 0.8597 0.5953 -179.168 -179.3696 0.8664 0.594 -179.17 -75.4201 164.898 42.4017 105.3232 -14.3586 -136.8549 164.864 -75.4551 42.3654 -14.3761 105.3049</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.9368"
                                 y3="-1.1434"
                                 z3="0.8083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.9404"
                                 y3="-1.1338"
                                 z3="-0.8054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.6519"
                                 y3="-1.1759"
                                 z3="2.3668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.6728"
                                 y3="-1.1452"
                                 z3="-2.3891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.6259"
                                 y3="3.0310"
                                 z3="-1.3737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="0.6186" y3="3.0344" z3="1.3664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.9921"
                                 y3="-2.7775"
                                 z3="-0.5765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.9785"
                                 y3="-2.7818"
                                 z3="0.5504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.9731"
                                 y3="0.5416"
                                 z3="-0.5882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.9640"
                                 y3="0.5369"
                                 z3="0.5994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.7530"
                                 y3="1.3627"
                                 z3="-0.1047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.7504"
                                 y3="1.3667"
                                 z3="0.1009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.9031"
                                 y3="1.3827"
                                 z3="-0.8936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.8918"
                                 y3="1.3762"
                                 z3="0.9025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.8930"
                                 y3="-0.3197"
                                 z3="0.5060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.8946"
                                 y3="-0.3118"
                                 z3="-0.5053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.1966"
                                 y3="0.5780"
                                 z3="-1.4433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.1780"
                                 y3="0.5618"
                                 z3="1.4681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.7429"
                                 y3="-0.3399"
                                 z3="1.2950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.7532"
                                 y3="-0.3215"
                                 z3="-1.3069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.6729"
                                 y3="0.5014"
                                 z3="0.9896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.6811"
                                 y3="0.5178"
                                 z3="-1.0038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.6170"
                                 y3="2.2547"
                                 z3="-0.4295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.6323"
                                 y3="2.2409"
                                 z3="0.4177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.2189"
                                 y3="1.5753"
                                 z3="-0.9651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.2069"
                                 y3="1.5629"
                                 z3="1.0124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.8741"
                                 y3="-2.3982"
                                 z3="0.1824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.8693"
                                 y3="-2.3953"
                                 z3="-0.1945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.4418"
                                 y3="-1.1340"
                                 z3="3.1205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.4711"
                                 y3="-1.0930"
                                 z3="-3.1554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.4503"
                                 y3="1.2513"
                                 z3="-0.5550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="7.4423"
                                 y3="1.2417"
                                 z3="0.6121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.0610"
                                 y3="-3.2263"
                                 z3="0.5768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="6.0594"
                                 y3="-3.2207"
                                 z3="-0.5852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.9718"
                                 y3="2.0532"
                                 z3="-1.7471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.9527"
                                 y3="2.0366"
                                 z3="1.7644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.6394"
                                 y3="-0.4199"
                                 z3="-1.5404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.9161"
                                 y3="0.8489"
                                 z3="-2.4702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.6184"
                                 y3="-0.4378"
                                 z3="1.5588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.8867"
                                 y3="0.8214"
                                 z3="2.4950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.7667"
                                 y3="0.5142"
                                 z3="1.5814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.7813"
                                 y3="0.5378"
                                 z3="-1.6056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.9345"
                                 y3="2.6249"
                                 z3="-0.9714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.9239"
                                 y3="2.6127"
                                 z3="1.0275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.5437"
                                 y3="-1.8626"
                                 z3="3.9316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.2918"
                                 y3="-0.1563"
                                 z3="3.5913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.5803"
                                 y3="-1.4476"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.5808"
                                 y3="-1.8126"
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                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="1.3276"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.6027"
                                 y3="-1.4123"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-8.1416"
                                 y3="2.0208"
                                 z3="-0.2295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.7873"
                                 y3="0.2208"
                                 z3="-0.5346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="8.1381"
                                 y3="2.0139"
                                 z3="0.3030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.7781"
                                 y3="0.2111"
                                 z3="0.5838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.0615"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
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                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.9799"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="5.9952"
                                 y3="-4.2007"
                                 z3="-0.1040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="6.0699"
                                 y3="-3.3630"
                                 z3="-1.6685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="6.9754"
                                 y3="-2.7267"
                                 z3="-0.2520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a33" order="S"/>
                           <bond atomRefs2="a28 a34" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                           <bond atomRefs2="a34 a60" order="S"/>
                           <bond atomRefs2="a34 a59" order="S"/>
                        </bondArray>
                        <formula concise="C26H26O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">440.27339999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H26O8/c1-7-9-17-11-19(13-21(31-5)25(17)33-15(3)27)23(29)24(30)20-12-18(10-8-2)26(34-16(4)28)22(14-20)32-6/h7-8,11-14H,1-2,9-10H2,3-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,33,34,29,30,25,26,17,18,13,14,21,22,27,28,9,10,11,12,19,20,23,24,15,16,7,8,5,6,3,4,1,2/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)(25,26)(27,28)(29,30)(31,32)(33,34)/CRV:1.3,2.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1,29.1,30.1/rA:60OOOOO1O1O1O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s9s11;s10s12;s1s9;s2s10;s9;s10;s3s15;s4s16;s11s19;s12s20;s5s11;s6s12s23;s17;s18;s1s7;s2s8;s3;s4;s25;s26;s27;s28;s13;s14;s17;s17;s18;s18;s21;s22;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2194388 0.0578926 0.0536963</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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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               id="mol.l202.orient"
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.44601"
                                 y3="-0.329699"
                                 z3="-0.598663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.410884"
                                 y3="0.324441"
                                 z3="-1.673958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.411284"
                                 y3="0.310232"
                                 z3="1.682346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.394522"
                                 y3="-0.386288"
                                 z3="1.561596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.39326"
                                 y3="-0.366503"
                                 z3="-1.559291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.12769"
                                 y3="0.129812"
                                 z3="1.228372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.126155"
                                 y3="0.144615"
                                 z3="-1.219508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.593856"
                                 y3="1.227799"
                                 z3="-0.486342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.592394"
                                 y3="1.222474"
                                 z3="0.50785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.168478"
                                 y3="1.640791"
                                 z3="-1.550512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.173369"
                                 y3="1.624737"
                                 z3="1.567399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.903085"
                                 y3="-2.186783"
                                 z3="1.316457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.904954"
                                 y3="-2.166643"
                                 z3="-1.334647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.666098"
                                 y3="-1.073148"
                                 z3="3.794391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.66385"
                                 y3="-1.028923"
                                 z3="-3.79914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.503407"
                                 y3="1.749367"
                                 z3="-1.344185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="7.508637"
                                 y3="1.730179"
                                 z3="1.361628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.256063"
                                 y3="-2.365822"
                                 z3="1.957681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="7.257105"
                                 y3="-2.336343"
                                 z3="-1.980134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.793775"
                                 y3="1.197669"
                                 z3="-1.973166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.793427"
                                 y3="1.178044"
                                 z3="1.993047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.112869"
                                 y3="-0.51515"
                                 z3="-1.533035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.992448"
                                 y3="0.243338"
                                 z3="-2.696764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.110306"
                                 y3="-0.530857"
                                 z3="1.535496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.99299"
                                 y3="0.223702"
                                 z3="2.704753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.314589"
                                 y3="0.121773"
                                 z3="1.955872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.3126"
                                 y3="0.143836"
                                 z3="-1.946559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.556562"
                                 y3="2.551041"
                                 z3="-1.640698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.564537"
                                 y3="2.53642"
                                 z3="1.663746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.146953"
                                 y3="-1.544038"
                                 z3="4.663496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.25554"
                                 y3="-0.08605"
                                 z3="4.079419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.856216"
                                 y3="-1.723649"
                                 z3="3.414356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.144584"
                                 y3="-1.489228"
                                 z3="-4.673964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.251805"
                                 y3="-0.039152"
                                 z3="-4.072504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.855116"
                                 y3="-1.684772"
                                 z3="-3.4259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.994374"
                                 y3="2.726454"
                                 z3="-1.273834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.142212"
                                 y3="0.864206"
                                 z3="-1.236012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="8.002886"
                                 y3="2.706052"
                                 z3="1.297724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.144437"
                                 y3="0.843603"
                                 z3="1.247492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.218777"
                                 y3="-1.969835"
                                 z3="2.988496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.518781"
                                 y3="-3.433097"
                                 z3="1.988644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-8.024269"
                                 y3="-1.793338"
                                 z3="1.41287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="7.522225"
                                 y3="-3.402654"
                                 z3="-2.021921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="7.216926"
                                 y3="-1.930509"
                                 z3="-3.007008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="8.025009"
                                 y3="-1.767335"
                                 z3="-1.431274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a33" order="S"/>
                           <bond atomRefs2="a28 a34" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a34 a59" order="S"/>
                           <bond atomRefs2="a34 a60" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                        </bondArray>
                        <formula concise="C26H26O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">440.27339999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H26O8/c1-7-9-17-11-19(13-21(31-5)25(17)33-15(3)27)23(29)24(30)20-12-18(10-8-2)26(34-16(4)28)22(14-20)32-6/h7-8,11-14H,1-2,9-10H2,3-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,33,34,29,30,25,26,17,18,13,14,21,22,27,28,9,10,11,12,19,20,23,24,15,16,7,8,5,6,3,4,1,2/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)(25,26)(27,28)(29,30)(31,32)(33,34)/CRV:1.3,2.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1,29.1,30.1/rA:60OOOOO1O1O1O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s9s11;s10s12;s1s9;s2s10;s9;s10;s3s15;s4s16;s11s19;s12s20;s5s11;s6s12s23;s17;s18;s1s7;s2s8;s3;s4;s25;s26;s27;s28;s13;s14;s17;s17;s18;s18;s21;s22;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2226343 0.0455586 0.0443351</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= 360 361 363 364 364 MxSgAt= 60 MxSgA2= 60.</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 32896 NPrTT= 169282 LenC2= 23201 LenP2D= 68032.</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= 392 RedAO= T EigKep= 3.32D-04 NBF= 392</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392</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= 358 358 358 358 358 MxSgAt= 60 MxSgA2= 60.</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">-1605.33420170308</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.15646489726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.177736805816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.74864924077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.592184343510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.78239027014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033741029365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.00790518336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.225514913222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.01794288319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010037699828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.02153724656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003594363373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.02175420585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000216959288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.02180095780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046751953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.02180629389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005336084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.02221712463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000410830744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.02226002094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042896313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.02225515325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004867691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.02226063510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005481846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.02226073535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.02226073940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.02226073974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.02226073975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.02226073974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-1606.02226074</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.600921926802e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.071526056374e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.026650233549e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      484366 IEndB=      484366 NGot=   983040000 MDV=   982726331</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   982726331 LenY=   982572226</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.02055973e-01 -1.56588301e+00 -1.89499376e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022446256 -0.017261988 0.007343604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022148240 -0.016623550 -0.007329781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026095163 -0.021109618 0.007046948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026325654 -0.020830902 -0.006602992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003402959 0.043711946 -0.053034879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004579724 0.030587828 0.039817902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027297591 0.000992620 -0.018268318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027415278 0.000966828 0.017874766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000400815 0.004561295 -0.009055939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000127765 0.004923275 0.009451583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007547973 0.009244750 0.001500294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001423933 0.002411576 -0.002211896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003005166 0.005216079 -0.005486517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004856833 0.004235525 0.005713738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019141123 0.023064817 -0.002550693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018720173 0.022708426 0.002511241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007637814 -0.002402972 -0.012932839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007545079 -0.002621856 0.013089809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021659892 0.008376423 0.005970092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021990888 0.008427113 -0.006618021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005854425 0.006733854 -0.004118294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005578731 0.005786830 0.003177632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003442803 -0.039471142 0.023771320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008518778 -0.015998851 -0.009370829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005708411 -0.000705851 -0.002178242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005665166 -0.000738923 0.002053914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029414457 -0.019640797 0.013423945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029548005 -0.020084970 -0.013095115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009281939 -0.010764725 0.018493040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009306820 -0.010666304 -0.018771351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010888217 -0.000326083 0.003514908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010816882 -0.000235295 -0.003383181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000972315 -0.003595210 -0.002045386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001128845 -0.003586700 0.002005040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001806020 0.003545714 -0.003585834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001984710 0.003494399 0.003523372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005553061 -0.003984516 0.002914813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004568703 0.002817005 -0.005042672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005548572 -0.003935824 -0.002917740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004602415 0.002761820 0.004961846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003526940 -0.001319319 0.004803323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003337505 -0.001263815 -0.004571088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005776960 0.007103665 0.000107143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005770327 0.007168359 -0.000081220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004406346 -0.004168501 0.001976471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004206086 0.007740857 -0.000315871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007122318 0.002447510 -0.004382709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004432547 -0.004126499 -0.001955318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004200269 0.007802828 0.000324725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007115271 0.002435192 0.004308487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006817404 0.003663563 0.002678666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003959921 -0.007304206 0.001072452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006845324 0.003670797 -0.002549688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003992828 -0.007356697 -0.001111659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004125876 0.001701220 0.006969330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000922417 -0.003419191 -0.002281319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007417670 0.003418353 0.002875702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000973964 -0.003429467 0.002225595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004186862 0.001759629 -0.006890431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007551705 0.003493675 -0.002761877</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053034879</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012008065</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">-1606.06762990010</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.06765701313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027113037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.06765576500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001248135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.06765720321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001438208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.06765724386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.06765725865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.06765726101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.06765726126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.06765726116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000100</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">-1606.06765726</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.598485315090e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.042335343732e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.882899690369e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      484366 IEndB=      484366 NGot=   983040000 MDV=   982726331</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   982726331 LenY=   982572226</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="392">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392</array>
                     <array dataType="xsd:string" dictRef="x:label" size="392">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="392">-18.818428 -18.818392 -18.807046 -18.807043 -18.773137 -18.773131 -18.771194 -18.771185 -10.043220 -10.043216 -10.002313 -10.002224 -9.983261 -9.983252 -9.981907 -9.981892 -9.958419 -9.958413 -9.934989 -9.934962 -9.933027 -9.933011 -9.923699 -9.923687 -9.916830 -9.916823 -9.915143 -9.915123 -9.912152 -9.912147 -9.910537 -9.910511 -9.894191 -9.894171 -1.022016 -1.021986 -0.983480 -0.983465 -0.972134 -0.954599 -0.950634 -0.950627 -0.800782 -0.800154 -0.738731 -0.737917 -0.719898 -0.719226 -0.694673 -0.694554 -0.689488 -0.686355 -0.649929 -0.648667 -0.633415 -0.626202 -0.625511 -0.601828 -0.566548 -0.552711 -0.551832 -0.535348 -0.522391 -0.508419 -0.502963 -0.493406 -0.476589 -0.467148 -0.466786 -0.452368 -0.447696 -0.447681 -0.441292 -0.427904 -0.425350 -0.419523 -0.419490 -0.418593 -0.418207 -0.412705 -0.412571 -0.403818 -0.399452 -0.398065 -0.393208 -0.392525 -0.386960 -0.382266 -0.378364 -0.373544 -0.372836 -0.367862 -0.367389 -0.363404 -0.361618 -0.357481 -0.348982 -0.346206 -0.343120 -0.334637 -0.333686 -0.327765 -0.327319 -0.319559 -0.317890 -0.310591 -0.310501 -0.298882 -0.298627 -0.286605 -0.283692 -0.276903 -0.276674 -0.252969 -0.244239 -0.242815 -0.233152 -0.231106 -0.226746 -0.225672 -0.207431 -0.206753 -0.198154 -0.126804 -0.095752 -0.057712 -0.055440 -0.046700 -0.045644 -0.021476 -0.021061 -0.020547 0.004561 0.023936 0.025114 0.069238 0.069735 0.079454 0.083970 0.088740 0.093686 0.095895 0.096887 0.103180 0.103479 0.113770 0.114521 0.118553 0.118778 0.124451 0.125973 0.133843 0.135759 0.138675 0.140109 0.143255 0.147299 0.153709 0.156994 0.158841 0.161105 0.161286 0.162669 0.166105 0.168332 0.170474 0.171639 0.173282 0.173841 0.177289 0.183178 0.190380 0.192088 0.195765 0.205580 0.215706 0.217524 0.219025 0.219805 0.230485 0.232282 0.232547 0.236618 0.240374 0.240718 0.245498 0.247548 0.248469 0.254853 0.260663 0.262067 0.265078 0.268490 0.270343 0.272695 0.275807 0.280835 0.281233 0.284551 0.286355 0.295639 0.298907 0.308316 0.310664 0.314548 0.316454 0.320500 0.324026 0.327024 0.330487 0.332808 0.335022 0.339276 0.341747 0.350706 0.352020 0.356181 0.358672 0.360679 0.362492 0.370536 0.372711 0.383323 0.385843 0.386657 0.390982 0.400793 0.403656 0.404788 0.410242 0.415001 0.417555 0.418187 0.424241 0.434278 0.445407 0.447882 0.453911 0.455997 0.459066 0.465336 0.476568 0.481884 0.483470 0.493412 0.498166 0.507438 0.508007 0.511033 0.521712 0.527003 0.535052 0.546735 0.547971 0.551879 0.555235 0.564577 0.573941 0.578533 0.583310 0.590956 0.600832 0.606973 0.608290 0.618448 0.620615 0.625033 0.632987 0.640596 0.661124 0.664984 0.668617 0.681175 0.682269 0.690808 0.706703 0.718253 0.719201 0.722600 0.750298 0.768159 0.773844 0.794580 0.810323 0.816225 0.825703 0.829844 0.834098 0.844595 0.846671 0.858523 0.858702 0.870612 0.878226 0.881913 0.888206 0.895160 0.895498 0.906336 0.906764 0.927839 0.930230 0.934687 0.940573 0.957380 0.977285 0.997548 1.002160 1.017239 1.026804 1.035055 1.043452 1.051666 1.052497 1.054415 1.056459 1.059423 1.068955 1.071751 1.072577 1.075421 1.090264 1.091882 1.095846 1.099088 1.102871 1.111899 1.112263 1.127727 1.130625 1.157888 1.159844 1.178607 1.191317 1.191634 1.200098 1.207571 1.207728 1.263559 1.268448 1.276637 1.284948 1.304752 1.304989 1.339628 1.343512 1.387266 1.389322 1.448497 1.459733 1.657210 1.667739 1.680347 1.718536 1.751938 1.753577 1.795795 1.798169 22.264032 22.361760 22.362608 22.373047 22.429166 22.429408 22.506729 22.508997 22.516705 22.533710 22.592734 22.593121 22.604614 22.605246 22.626592 22.632459 22.651195 22.651779 22.682111 22.685292 22.697585 22.701464 22.725601 22.731025 22.787564 22.799192 41.517579 41.519771 41.527549 41.540513 41.540669 41.548052 41.560117 41.562623</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="392">29.114974 29.114971 29.116268 29.116266 29.116592 29.116591 29.116787 29.116890 15.958475 15.958472 15.954099 15.953585 15.954483 15.954651 15.954431 15.954455 15.958160 15.958160 15.954030 15.954076 15.952947 15.952962 15.952087 15.952284 15.952919 15.953068 15.954794 15.954794 15.956147 15.956175 15.957172 15.957178 15.956942 15.956948 2.479273 2.479367 2.564929 2.565382 2.547101 2.705898 2.815046 2.815044 1.579086 1.603649 1.560457 1.529038 1.705831 1.675483 1.668256 1.663706 1.607466 1.592857 1.669968 1.642937 1.660964 1.561438 1.656426 1.691248 1.815418 1.608065 1.611506 1.793271 1.618155 1.459733 1.300019 1.346269 1.481074 1.581647 1.414667 1.695202 1.655590 1.657014 1.438766 1.601461 1.473896 1.340822 1.270687 1.238606 1.278681 1.441849 1.558946 1.810913 1.291245 1.320399 1.549395 1.285829 1.326358 1.369779 1.755112 1.423331 1.359973 1.429411 1.506597 1.267301 1.689410 1.455342 1.518629 1.687256 1.789803 1.604551 1.432201 1.614262 1.660821 1.727349 1.675429 1.190108 1.183973 2.187310 2.185733 1.697192 1.680571 2.199515 2.285595 2.281818 2.115725 2.256427 1.737100 1.524585 1.226368 1.350889 1.834113 1.842635 2.427278 1.991071 1.776953 2.144673 2.237168 1.611845 1.548822 1.879238 1.440468 1.404151 2.027286 2.084509 2.077288 2.215535 2.220604 1.158035 1.266387 1.687742 1.708357 1.433199 1.526509 1.203194 1.152740 1.153054 1.148785 1.150474 1.186537 1.581721 1.535486 1.447730 1.273117 1.643999 1.376975 1.434301 1.294757 1.659967 1.526995 1.375099 1.185397 1.455847 1.513157 1.438029 1.366006 1.332493 1.761271 1.589187 1.496938 1.569739 1.813353 2.134336 1.625117 1.971228 1.555586 0.959597 1.221143 1.175091 1.356021 1.257331 1.347284 1.512603 1.204357 1.218551 1.299631 1.559207 1.440275 1.454954 1.333639 1.333235 2.015288 1.537813 1.470272 1.319647 1.755149 1.504235 1.680453 1.547504 1.579708 1.591269 2.030540 1.735730 1.594262 1.869717 1.479705 1.275256 1.706527 1.523630 1.514956 1.956849 2.154925 1.775149 1.473173 1.827176 1.826269 1.973031 2.047876 1.938593 1.851273 2.000467 2.169505 2.239242 2.245053 2.082931 1.886942 2.030623 2.173959 2.276218 1.621797 1.772594 1.960515 1.617480 2.212597 1.751593 1.930274 1.787813 2.375278 2.334246 1.976911 1.809416 2.080680 2.237159 2.764734 1.853671 2.379463 2.367291 2.530675 2.194216 2.295974 2.275306 1.882224 1.772074 2.080485 2.012266 2.239601 1.952903 2.315707 2.466576 2.614897 2.763237 2.587680 2.594116 2.599287 3.263776 2.301119 2.480296 2.217491 2.621574 2.555980 2.104064 2.103554 2.278228 2.058740 2.523219 2.322152 2.337756 2.346326 2.570998 2.354010 2.473650 2.642677 2.522950 2.540497 2.629849 2.667813 2.826012 2.734824 2.660570 2.710255 2.655000 2.743394 2.765929 2.929635 3.001948 2.933568 2.885502 2.711579 2.682748 2.700770 2.722964 2.831666 2.768035 2.870482 2.802418 2.541031 2.799067 2.714742 2.759244 2.849431 2.778715 2.804699 2.783849 2.673089 2.600603 2.746280 2.664570 2.777835 2.763345 2.653715 2.671625 2.650367 2.733041 2.722751 2.741422 2.924461 2.786328 2.655488 2.643828 2.878466 2.867123 3.068187 3.089570 3.099432 2.694903 2.685955 3.130708 3.086932 3.083966 3.102140 3.121145 2.784396 2.797741 2.818788 2.814600 2.925371 2.876577 2.885509 2.851225 2.969338 2.979805 5.125976 5.135320 5.113695 5.254860 5.410431 5.408209 5.433537 5.425415 57.410351 57.405113 57.405579 57.407607 57.393899 57.394045 57.394686 57.390440 57.416624 57.407465 57.401968 57.401389 57.397841 57.398456 57.410301 57.399662 57.399035 57.396563 57.389694 57.390882 57.397167 57.392683 57.400505 57.399615 57.386223 57.386771 105.844810 105.844171 105.843453 105.843924 105.843902 105.841532 105.840435 105.840808</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.598485315090D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17360.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jan  9 09:23:23 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="392">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="392">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.12234411e-03 -5.06404432e-01 -4.78409678e-03</array>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C26H26O8)]</scalar>
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                         size="3"
                         units="nonsi:debye">-0.0021223 -0.5064044 -0.0047841</array>
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                        id="a1"
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               <bondArray>
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                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
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                  <bond atomRefs2="a34 a58" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">440.27339999999964</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H26O8/c1-7-9-17-11-19(13-21(31-5)25(17)33-15(3)27)23(29)24(30)20-12-18(10-8-2)26(34-16(4)28)22(14-20)32-6/h7-8,11-14H,1-2,9-10H2,3-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,33,34,29,30,25,26,17,18,13,14,21,22,27,28,9,10,11,12,19,20,23,24,15,16,7,8,5,6,3,4,1,2/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)(25,26)(27,28)(29,30)(31,32)(33,34)/CRV:1.3,2.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1,29.1,30.1/rA:60OOOOO1O1O1O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s9s11;s10s12;s1s9;s2s10;s9;s10;s3s15;s4s16;s11s19;s12s20;s5s11;s6s12s23;s17;s18;s1s7;s2s8;s3;s4;s25;s26;s27;s28;s13;s14;s17;s17;s18;s18;s21;s22;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226369</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H26O8)]</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">
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                        x3="-3.73593"
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                        z3="2.79855"/>
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                        y3="-0.8978"
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                        z3="-1.63881"/>
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                        x3="4.2601"
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                        z3="0.68614"/>
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                        id="a11"
                        x3="-1.91911"
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                        z3="-0.05637"/>
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                        id="a12"
                        x3="1.91787"
                        y3="0.70332"
                        z3="0.07151"/>
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                        x3="-2.98596"
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                        z3="-0.98977"/>
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                        x3="2.98532"
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                        z3="1.00476"/>
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                        y3="-0.3665"
                        z3="-1.55929"/>
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                        x3="2.12616"
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                        z3="-1.21951"/>
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                  <atom elementType="H"
                        id="a36"
                        x3="2.79343"
                        y3="1.17804"
                        z3="1.99305"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.11287"
                        y3="-0.51515"
                        z3="-1.53304"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.99245"
                        y3="0.24334"
                        z3="-2.69676"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.11031"
                        y3="-0.53086"
                        z3="1.5355"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.99299"
                        y3="0.2237"
                        z3="2.70475"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.31459"
                        y3="0.12177"
                        z3="1.95587"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.3126"
                        y3="0.14384"
                        z3="-1.94656"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.55656"
                        y3="2.55104"
                        z3="-1.6407"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.56454"
                        y3="2.53642"
                        z3="1.66375"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.14695"
                        y3="-1.54404"
                        z3="4.6635"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.25554"
                        y3="-0.08605"
                        z3="4.07942"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.85622"
                        y3="-1.72365"
                        z3="3.41436"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.14458"
                        y3="-1.48923"
                        z3="-4.67396"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.25181"
                        y3="-0.03915"
                        z3="-4.0725"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.85512"
                        y3="-1.68477"
                        z3="-3.4259"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.99437"
                        y3="2.72645"
                        z3="-1.27383"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.14221"
                        y3="0.86421"
                        z3="-1.23601"/>
                  <atom elementType="H"
                        id="a53"
                        x3="8.00289"
                        y3="2.70605"
                        z3="1.29772"/>
                  <atom elementType="H"
                        id="a54"
                        x3="8.14444"
                        y3="0.8436"
                        z3="1.24749"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.21878"
                        y3="-1.96984"
                        z3="2.9885"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-7.51878"
                        y3="-3.4331"
                        z3="1.98864"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-8.02427"
                        y3="-1.79334"
                        z3="1.41287"/>
                  <atom elementType="H"
                        id="a58"
                        x3="7.52223"
                        y3="-3.40265"
                        z3="-2.02192"/>
                  <atom elementType="H"
                        id="a59"
                        x3="7.21693"
                        y3="-1.93051"
                        z3="-3.00701"/>
                  <atom elementType="H"
                        id="a60"
                        x3="8.02501"
                        y3="-1.76734"
                        z3="-1.43127"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
               </bondArray>
               <formula concise="C26H26O8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">440.27339999999964</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/C26H26O8/c1-7-9-17-11-19(13-21(31-5)25(17)33-15(3)27)23(29)24(30)20-12-18(10-8-2)26(34-16(4)28)22(14-20)32-6/h7-8,11-14H,1-2,9-10H2,3-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,33,34,29,30,25,26,17,18,13,14,21,22,27,28,9,10,11,12,19,20,23,24,15,16,7,8,5,6,3,4,1,2/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)(25,26)(27,28)(29,30)(31,32)(33,34)/CRV:1.3,2.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1,29.1,30.1/rA:60OOOOO1O1O1O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s9s11;s10s12;s1s9;s2s10;s9;s10;s3s15;s4s16;s11s19;s12s20;s5s11;s6s12s23;s17;s18;s1s7;s2s8;s3;s4;s25;s26;s27;s28;s13;s14;s17;s17;s18;s18;s21;s22;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;/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-26522.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=000226369-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">000226369</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000219 0.000050 0.099616 0.022351</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">-1.180725e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3335.9007599063</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">920</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">123</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">123</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C26H26O8</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="5.80238"
                                 y3="-0.39022"
                                 z3="0.596292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.801445"
                                 y3="0.388235"
                                 z3="0.596213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.997507"
                                 y3="-2.415096"
                                 z3="0.708139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.995031"
                                 y3="2.411717"
                                 z3="0.71739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.236678"
                                 y3="1.687085"
                                 z3="-1.920209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.236087"
                                 y3="-1.681585"
                                 z3="-1.927322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.129254"
                                 y3="-0.600643"
                                 z3="2.839799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.130884"
                                 y3="0.585639"
                                 z3="2.841713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.171037"
                                 y3="1.104924"
                                 z3="-0.433314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.170591"
                                 y3="-1.103505"
                                 z3="-0.438726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.903095"
                                 y3="0.25624"
                                 z3="-0.904734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.901913"
                                 y3="-0.254375"
                                 z3="-0.905712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.871291"
                                 y3="1.291942"
                                 z3="-0.950445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.870808"
                                 y3="-1.289259"
                                 z3="-0.956151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.484532"
                                 y3="-0.152784"
                                 z3="0.132872">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-4.483449"
                                 y3="0.152025"
                                 z3="0.132671">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.216101"
                                 y3="2.211735"
                                 z3="-0.514508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.216547"
                                 y3="-2.209131"
                                 z3="-0.524427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.533739"
                                 y3="-1.214365"
                                 z3="0.171904">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.531917"
                                 y3="1.212731"
                                 z3="0.176631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.239498"
                                 y3="-1.00551"
                                 z3="-0.341497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.237654"
                                 y3="1.005118"
                                 z3="-0.337206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.541046"
                                 y3="0.555588"
                                 z3="-1.426256">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.539927"
                                 y3="-0.55217"
                                 z3="-1.428327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.981078"
                                 y3="2.174529"
                                 z3="-1.83185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.987461"
                                 y3="-2.161004"
                                 z3="-1.837928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.00684"
                                 y3="-0.733373"
                                 z3="1.973898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.007011"
                                 y3="0.724684"
                                 z3="1.975325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.032657"
                                 y3="-3.513882"
                                 z3="0.841896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.029371"
                                 y3="3.509197"
                                 z3="0.855934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.329846"
                                 y3="2.103444"
                                 z3="-1.942152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.336699"
                                 y3="-2.088894"
                                 z3="-1.941642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="7.417273"
                                 y3="-1.23753"
                                 z3="2.1479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-7.41674"
                                 y3="1.230537"
                                 z3="2.150083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.581424"
                                 y3="2.254517"
                                 z3="-1.385118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.581511"
                                 y3="-2.250154"
                                 z3="-1.394894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.929392"
                                 y3="2.135336"
                                 z3="0.323904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.697636"
                                 y3="3.186972"
                                 z3="-0.425596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.926003"
                                 y3="-2.139205"
                                 z3="0.317838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.698116"
                                 y3="-3.185249"
                                 z3="-0.445707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.503162"
                                 y3="-1.810654"
                                 z3="-0.338877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.500814"
                                 y3="1.809794"
                                 z3="-0.331011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.362412"
                                 y3="2.209978"
                                 z3="-2.741314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.372852"
                                 y3="-2.189162"
                                 z3="-2.750391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.598357"
                                 y3="-4.334114"
                                 z3="1.30612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.651763"
                                 y3="-3.83106"
                                 z3="-0.147286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.189429"
                                 y3="-3.221585"
                                 z3="1.495361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.594703"
                                 y3="4.328114"
                                 z3="1.322922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.647573"
                                 y3="3.829815"
                                 z3="-0.131785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.186814"
                                 y3="3.213702"
                                 z3="1.508833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.824525"
                                 y3="2.089867"
                                 z3="-2.919805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.977042"
                                 y3="2.052974"
                                 z3="-1.057916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.835719"
                                 y3="-2.067343"
                                 z3="-2.916941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.979941"
                                 y3="-2.045542"
                                 z3="-1.054147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.48282"
                                 y3="-2.263898"
                                 z3="1.744109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="7.68271"
                                 y3="-1.250129"
                                 z3="3.214877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="8.126695"
                                 y3="-0.614388"
                                 z3="1.579471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-7.683769"
                                 y3="1.237587"
                                 z3="3.216713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-7.479721"
                                 y3="2.259316"
                                 z3="1.752046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-8.126462"
                                 y3="0.611999"
                                 z3="1.577023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a33" order="S"/>
                           <bond atomRefs2="a28 a34" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a34 a59" order="S"/>
                           <bond atomRefs2="a34 a60" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                        </bondArray>
                        <formula concise="C26H26O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">440.27339999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H26O8/c1-7-9-17-11-19(13-21(31-5)25(17)33-15(3)27)23(29)24(30)20-12-18(10-8-2)26(34-16(4)28)22(14-20)32-6/h7-8,11-14H,1-2,9-10H2,3-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,33,34,29,30,25,26,17,18,13,14,21,22,27,28,9,10,11,12,19,20,23,24,15,16,7,8,5,6,3,4,1,2/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)(25,26)(27,28)(29,30)(31,32)(33,34)/CRV:1.3,2.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1,29.1,30.1/rA:60OOOOO1O1O1O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s9s11;s10s12;s1s9;s2s10;s9;s10;s3s15;s4s16;s11s19;s12s20;s5s11;s6s12s23;s17;s18;s1s7;s2s8;s3;s4;s25;s26;s27;s28;s13;s14;s17;s17;s18;s18;s21;s22;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2226343 0.0455586 0.0443351</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= 32896 NPrTT= 169282 LenC2= 23201 LenP2D= 68032.</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= 392 RedAO= T EigKep= 3.32D-04 NBF= 392</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392</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= 358 358 358 358 358 MxSgAt= 60 MxSgA2= 60.</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">-1605.40158173037</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.58312084639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181539116022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.69225890594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109138059551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1604.89698085487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.795278051065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.01427016326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.117289308389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.05679971607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042529552805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.06632328637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009523570304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.06723335913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000910072762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.06730265065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069291512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.06731787929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015228640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.06765168365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000333804361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.06769727548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045591835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.06768972271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007552776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.06769803153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008308824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.06769834342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000311888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.06769834536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.06769834595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.06769834588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.06769834584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000047</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">-1606.06769835</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.598485090170e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.042335272601e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.882899177583e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      485014 IEndB=      485014 NGot=   939524096 MDV=   939209779</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939209779 LenY=   939055674</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111</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= 939523100 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 760000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 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="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 1.15D+03 1.50D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 4.98D+02 3.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 9.04D-01 6.00D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 5.74D-04 1.55D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 1.00D-07 1.55D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 1.14D-11 1.82D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 3.87D-15 3.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 887 with 183 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 346.40 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">506.799 0.727 289.215 -0.045 0.034 243.176</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">832.059 -51.540 581.906 -0.240 0.197 451.293</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">PT11261.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jan  9 10:10:44 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="123">-18.81844 -18.81840 -18.80704 -18.80704 -18.77313 -18.77313 -18.77120 -18.77119 -10.04322 -10.04322 -10.00232 -10.00223 -9.98327 -9.98326 -9.98191 -9.98190 -9.95842 -9.95841 -9.93499 -9.93497 -9.93304 -9.93302 -9.92371 -9.92370 -9.91684 -9.91683 -9.91515 -9.91512 -9.91215 -9.91215 -9.91053 -9.91051 -9.89418 -9.89416 -1.02202 -1.02199 -0.98348 -0.98347 -0.97214 -0.95461 -0.95064 -0.95063 -0.80079 -0.80016 -0.73873 -0.73792 -0.71990 -0.71923 -0.69467 -0.69456 -0.68949 -0.68636 -0.64993 -0.64867 -0.63342 -0.62620 -0.62551 -0.60183 -0.56655 -0.55271 -0.55184 -0.53535 -0.52240 -0.50842 -0.50296 -0.49341 -0.47659 -0.46715 -0.46679 -0.45237 -0.44770 -0.44768 -0.44129 -0.42791 -0.42535 -0.41953 -0.41949 -0.41859 -0.41821 -0.41271 -0.41257 -0.40382 -0.39945 -0.39806 -0.39321 -0.39253 -0.38696 -0.38227 -0.37837 -0.37354 -0.37284 -0.36786 -0.36739 -0.36340 -0.36162 -0.35748 -0.34898 -0.34621 -0.34312 -0.33464 -0.33369 -0.32777 -0.32732 -0.31956 -0.31789 -0.31059 -0.31050 -0.29888 -0.29863 -0.28661 -0.28369 -0.27691 -0.27668 -0.25297 -0.24424 -0.24281 -0.23315 -0.23110 -0.22674 -0.22567 -0.20743 -0.20676 -0.19816</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="269">-0.12681 -0.09576 -0.05772 -0.05544 -0.04671 -0.04565 -0.02148 -0.02106 -0.02054 0.00455 0.02393 0.02511 0.06924 0.06974 0.07945 0.08397 0.08873 0.09368 0.09589 0.09689 0.10318 0.10347 0.11377 0.11452 0.11855 0.11878 0.12445 0.12597 0.13384 0.13576 0.13867 0.14011 0.14325 0.14730 0.15371 0.15699 0.15883 0.16110 0.16129 0.16267 0.16611 0.16833 0.17048 0.17164 0.17328 0.17383 0.17729 0.18317 0.19037 0.19209 0.19577 0.20557 0.21571 0.21753 0.21902 0.21980 0.23049 0.23228 0.23253 0.23661 0.24037 0.24069 0.24549 0.24754 0.24846 0.25486 0.26066 0.26205 0.26509 0.26849 0.27036 0.27270 0.27581 0.28083 0.28123 0.28455 0.28636 0.29563 0.29889 0.30832 0.31065 0.31453 0.31646 0.32050 0.32402 0.32698 0.33049 0.33282 0.33500 0.33930 0.34174 0.35071 0.35201 0.35617 0.35868 0.36068 0.36250 0.37054 0.37270 0.38332 0.38584 0.38666 0.39099 0.40077 0.40367 0.40479 0.41027 0.41501 0.41756 0.41818 0.42425 0.43427 0.44541 0.44789 0.45390 0.45600 0.45905 0.46535 0.47656 0.48187 0.48350 0.49342 0.49817 0.50744 0.50800 0.51101 0.52171 0.52701 0.53506 0.54673 0.54796 0.55188 0.55525 0.56458 0.57394 0.57852 0.58331 0.59095 0.60081 0.60695 0.60829 0.61843 0.62060 0.62501 0.63297 0.64059 0.66114 0.66498 0.66862 0.68116 0.68225 0.69079 0.70667 0.71828 0.71920 0.72260 0.75028 0.76815 0.77383 0.79458 0.81031 0.81620 0.82569 0.82984 0.83408 0.84459 0.84667 0.85851 0.85869 0.87059 0.87823 0.88190 0.88819 0.89514 0.89548 0.90631 0.90675 0.92782 0.93021 0.93469 0.94056 0.95736 0.97728 0.99753 1.00214 1.01723 1.02679 1.03505 1.04344 1.05167 1.05250 1.05442 1.05645 1.05942 1.06895 1.07176 1.07257 1.07542 1.09025 1.09187 1.09586 1.09904 1.10288 1.11189 1.11226 1.12772 1.13062 1.15784 1.15982 1.17862 1.19132 1.19163 1.20007 1.20758 1.20773 1.26355 1.26841 1.27663 1.28496 1.30475 1.30499 1.33963 1.34353 1.38726 1.38933 1.44849 1.45973 1.65720 1.66774 1.68034 1.71851 1.75192 1.75356 1.79584 1.79821 22.26403 22.36176 22.36260 22.37304 22.42917 22.42941 22.50672 22.50899 22.51670 22.53370 22.59273 22.59312 22.60461 22.60524 22.62659 22.63245 22.65119 22.65178 22.68211 22.68529 22.69758 22.70146 22.72559 22.73102 22.78756 22.79919 41.51758 41.51977 41.52754 41.54051 41.54066 41.54805 41.56012 41.56262</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="60">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.283505 -0.283463 -0.266645 -0.266619 -0.215498 -0.215471 -0.195551 -0.195563 0.412387 0.412505 0.403313 0.403332 -0.584902 -0.585542 0.087344 0.087891 -0.619988 -0.619933 0.256127 0.255916 -0.483228 -0.483102 -0.038607 -0.038666 -0.025223 -0.025285 0.266330 0.266192 -0.533568 -0.533588 -0.569273 -0.569106 -0.748283 -0.748238 0.285152 0.285128 0.219001 0.221295 0.218952 0.221278 0.282359 0.282313 0.230490 0.230496 0.245471 0.234044 0.232727 0.245471 0.234061 0.232717 0.217190 0.213464 0.217174 0.213382 0.260676 0.245958 0.251020 0.245936 0.260687 0.251068</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.283505 -0.283463 -0.266645 -0.266619 -0.215498 -0.215471 -0.195551 -0.195563 0.412387 0.412505 0.403313 0.403332 -0.299751 -0.300414 0.087344 0.087891 -0.179692 -0.179703 0.256127 0.255916 -0.200869 -0.200789 -0.038607 -0.038666 0.205267 0.205211 0.266330 0.266192 0.178674 0.178660 -0.138619 -0.138549 0.009371 0.009453</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.06309935e-03 1.09688950e-03 5.06311753e-01</array>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.06798770e+02 7.26700569e-01 2.89215317e+02 -4.47544779e-02 3.40570535e-02 2.43176192e+02</array>
                  </module>
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               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.2544 -0.0006 0.0007 0.0008 1.5045 4.7714 9.4254 11.1910 17.1124</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:double" dictRef="cc:frequency" size="174">9.4216 11.1709 17.1015 21.2577 22.6775 39.1207 43.8812 53.9400 55.7368 60.1584 61.4929 62.6535 65.9336 81.1986 82.2982 89.9932 90.1206 99.4633 110.3927 126.0387 129.1824 146.3127 147.2983 154.8837 182.9935 187.7305 202.1764 210.4474 221.8723 236.7899 237.0210 262.3894 265.6058 276.7362 280.0643 321.0391 323.0161 333.1792 349.7468 360.8771 370.2409 378.7420 385.4290 393.9482 418.4702 429.4277 497.5338 500.7786 521.7465 523.5533 534.0792 539.7476 547.1976 557.0966 563.2728 567.6234 570.5282 581.5297 611.0725 623.7053 677.9152 686.3115 692.5561 709.2850 720.0190 725.8776 784.7741 785.4000 798.9260 830.2728 851.8279 866.8904 871.7551 880.5028 885.1116 886.3286 912.0975 915.6967 922.0309 933.9126 936.3603 938.3369 944.3720 944.7438 983.2416 985.5535 998.5334 1002.0759 1005.2054 1037.7937 1037.8199 1050.3782 1052.5662 1071.9079 1106.3648 1110.2440 1114.2238 1114.2525 1117.5645 1139.2027 1158.1146 1159.8029 1163.2620 1179.1952 1190.3298 1203.8813 1215.4038 1238.0741 1252.6654 1252.7792 1283.0810 1284.2418 1294.2097 1295.6449 1309.3882 1336.9914 1381.9740 1382.0528 1397.3330 1398.3901 1413.0575 1415.8280 1423.4079 1423.4667 1443.4702 1443.5595 1450.8009 1450.8122 1452.7469 1452.7721 1455.0989 1455.8331 1464.4532 1465.9098 1467.7065 1468.0932 1478.3859 1479.3110 1533.3355 1538.8133 1591.8162 1592.4174 1598.0267 1601.2091 1657.3799 1657.4394 1694.4021 1694.9470 2972.0944 2972.2006 2986.0292 2986.0391 3008.8536 3008.8627 3065.3409 3065.6396 3065.6636 3065.7016 3086.1995 3086.2409 3099.7643 3099.7691 3101.3572 3101.3655 3134.6947 3134.7553 3143.8158 3143.8410 3147.4001 3147.4969 3194.7754 3194.8395 3198.1660 3198.2309</array>
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      </module>
   </module>
</module>
