<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000277656</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Mar-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.94568"
                        y3="-0.08121"
                        z3="-0.2224"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.61297"
                        y3="0.4694"
                        z3="-1.97121"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.89776"
                        y3="1.12053"
                        z3="-0.31133"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.30037"
                        y3="0.2317"
                        z3="2.18804"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.01107"
                        y3="-1.07746"
                        z3="-0.86779"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.49201"
                        y3="-1.37555"
                        z3="0.67823"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.46795"
                        y3="0.02811"
                        z3="-0.0871"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.72181"
                        y3="-0.68236"
                        z3="0.03978"/>
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                        id="a9"
                        x3="-3.53349"
                        y3="-2.19901"
                        z3="-0.57077"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.49086"
                        y3="-3.02799"
                        z3="0.21357"/>
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                        id="a11"
                        x3="-3.70767"
                        y3="-0.77371"
                        z3="-0.02387"/>
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                        x3="-2.82236"
                        y3="-3.09923"
                        z3="1.70631"/>
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                        x3="-2.40522"
                        y3="-4.43548"
                        z3="-0.39136"/>
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                        x3="-4.74904"
                        y3="-0.04339"
                        z3="-0.88778"/>
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                        z3="1.08022"/>
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                        z3="0.86436"/>
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                        x3="0.61681"
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                  <atom elementType="C"
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                        x3="1.73643"
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                        x3="-0.68082"
                        y3="2.63759"
                        z3="1.19185"/>
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                        z3="-0.84359"/>
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                        z3="-0.67698"/>
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                        z3="-0.63712"/>
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                        z3="-0.79307"/>
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                        x3="5.23012"
                        y3="-2.38698"
                        z3="-1.47541"/>
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                        x3="6.74131"
                        y3="-0.4992"
                        z3="-1.63044"/>
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                        id="a31"
                        x3="6.40626"
                        y3="-1.81395"
                        z3="-1.97066"/>
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                        id="a32"
                        x3="-4.51567"
                        y3="-2.71364"
                        z3="-0.54034"/>
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                        x3="-3.23917"
                        y3="-2.16791"
                        z3="-1.63986"/>
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                        x3="-1.49058"
                        y3="-2.5364"
                        z3="0.09185"/>
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                        x3="-4.07214"
                        y3="-0.81371"
                        z3="1.04832"/>
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                        x3="-2.11276"
                        y3="-3.74246"
                        z3="2.23877"/>
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                        id="a37"
                        x3="-2.77051"
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                        z3="2.1830"/>
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                        z3="1.88699"/>
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                        x3="-1.63464"
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                        z3="0.11235"/>
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                        z3="-0.2964"/>
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                        y3="-4.4027"
                        z3="-1.45426"/>
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                        z3="-0.99756"/>
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                        z3="1.57283"/>
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                        x3="0.34356"
                        y3="4.53367"
                        z3="1.29558"/>
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                        y3="0.09627"
                        z3="-0.26075"/>
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                        id="a46"
                        x3="-7.15426"
                        y3="0.24458"
                        z3="-1.90234"/>
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                        id="a47"
                        x3="3.28242"
                        y3="4.12625"
                        z3="1.37197"/>
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                        x3="2.57638"
                        y3="4.79554"
                        z3="-0.10966"/>
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                        x3="3.62172"
                        y3="3.37287"
                        z3="-0.20105"/>
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                        x3="4.34712"
                        y3="1.25151"
                        z3="1.17522"/>
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                        id="a51"
                        x3="3.25616"
                        y3="-0.19009"
                        z3="1.31618"/>
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                        id="a52"
                        x3="-6.20228"
                        y3="2.47684"
                        z3="-1.27887"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.83271"
                        y3="2.33588"
                        z3="0.3679"/>
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                        id="a54"
                        x3="-7.94906"
                        y3="2.55066"
                        z3="-0.9924"/>
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                        id="a55"
                        x3="3.46579"
                        y3="-2.09417"
                        z3="-0.25677"/>
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                        id="a56"
                        x3="6.16257"
                        y3="1.26997"
                        z3="-0.5393"/>
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                        id="a57"
                        x3="4.96521"
                        y3="-3.40835"
                        z3="-1.74546"/>
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                        id="a58"
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                        y3="-0.0519"
                        z3="-2.02109"/>
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                        id="a59"
                        x3="7.05942"
                        y3="-2.39051"
                        z3="-2.62369"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
               </bondArray>
               <formula concise="C23H28N2O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.25589999999966</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/C23H28N2O6/c1-5-30-23(27)19(13-15(2)3)24-22(26)18-12-11-16(4)21(20(18)25(28)29)31-14-17-9-7-6-8-10-17/h6-12,15,19,24H,5,13-14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,12,13,23,22,31,29,30,27,28,21,19,9,24,10,20,26,16,11,17,18,15,14,7,8,4,2,5,6,1,3/E:(2,3)(7,8)(9,10)(28,29)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1,29.1/rA:59OO1OO1O1O1NNCCCCCC3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s7s9;s10;s10;s1s2s11;s4s7;s15;s8s16;s3s17;s16;s18;s19s20;s1;s20;s3;s22;s24;s26;s26;s27;s28;s29s30;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s7;s19;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s25;s27;s28;s29;s30;s31;/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-16268.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=000277656.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000277656</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 16 16 16 16 14 14 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 0 0 0 2 2 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 3 3 4 5 6 7 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 16 16 17 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">14 22 14 18 24 15 8 8 11 15 42 17 10 11 32 33 12 13 34 14 35 36 37 38 39 40 41 16 17 19 18 20 21 43 21 23 44 25 45 46 47 48 49 26 50 51 52 53 54 27 28 29 55 30 56 31 57 31 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.3697 1.4646 1.2064 1.3799 1.4778 1.2187 1.2186 1.2171 1.4778 1.3902 1.0256 1.4849 1.5458 1.5365 1.1093 1.1093 1.5308 1.5344 1.1212 1.5376 1.1331 1.0958 1.1004 1.0943 1.0963 1.0947 1.0954 1.5104 1.405 1.3964 1.4069 1.417 1.4003 1.094 1.3977 1.4885 1.0925 1.5138 1.1055 1.1042 1.0997 1.0998 1.1043 1.5002 1.1029 1.1075 1.1006 1.098 1.0962 1.4031 1.4026 1.3971 1.0938 1.3977 1.0882 1.3989 1.0892 1.3988 1.0886 1.0888</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="104">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">14 18 11 11 15 5 5 6 10 10 10 11 11 32 9 9 9 12 12 13 7 7 7 9 9 14 10 10 10 36 36 37 10 10 10 39 39 40 1 1 2 4 4 7 15 15 17 8 8 16 3 3 17 16 16 21 18 18 21 19 19 20 1 1 1 25 25 45 20 20 20 47 47 48 3 3 3 26 26 50 22 22 22 52 52 53 24 24 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">22 24 15 42 42 6 17 17 11 32 33 32 33 33 12 13 34 13 34 34 9 14 35 14 35 35 36 37 38 37 38 38 39 40 41 40 41 41 2 11 11 7 16 16 17 19 19 16 18 18 17 20 20 21 43 43 21 23 23 20 44 44 25 45 46 45 46 46 47 48 49 48 49 49 26 50 51 50 51 51 52 53 54 53 54 54 27 28 28 29 55 55 30 56 56 31 57 57 31 58 58 30 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">118.4396 115.0825 120.4342 116.6382 121.6339 125.1072 117.0316 117.853 113.1611 109.5422 108.971 108.6763 110.3099 105.9248 111.9435 109.2406 108.1521 110.7235 108.6312 108.0352 113.1401 106.6434 109.2368 108.5046 109.9072 109.3033 111.1574 111.7367 112.1055 106.6981 107.267 107.5944 110.8636 111.9936 111.623 107.2296 107.071 107.8163 123.1313 107.7964 129.0594 122.6497 122.5433 114.6758 123.4691 117.0011 119.4919 120.3738 119.8247 119.7936 120.3872 118.496 120.7729 120.609 119.6235 119.7669 118.3773 120.3042 121.3181 120.9444 119.3776 119.6779 109.7889 100.6915 108.4683 113.3449 112.7497 111.0353 111.4811 111.9224 111.6754 107.3853 107.4455 106.6527 103.5356 106.5291 109.3504 113.8231 112.8777 110.2432 111.1752 111.5146 111.5055 107.1384 107.5019 107.7886 119.7279 120.2839 119.9878 119.8774 119.9593 120.1622 119.8623 120.2059 119.9306 120.1236 119.8209 120.0551 120.1258 119.8952 119.9787 120.0195 119.986 119.9942</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="139">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="139">22 22 14 14 14 24 24 18 18 18 15 15 15 42 42 42 11 11 42 42 5 5 6 6 11 11 11 32 32 32 33 33 33 10 10 10 32 32 32 33 33 33 9 9 9 13 13 13 34 34 34 9 9 9 12 12 12 34 34 34 7 7 9 9 35 35 4 4 7 7 15 15 19 19 15 15 17 17 8 8 16 16 3 3 17 17 16 16 43 43 18 18 23 23 18 18 18 21 21 21 1 1 1 45 45 45 46 46 46 3 3 50 50 51 51 24 24 28 28 24 24 27 27 26 26 55 55 26 26 56 56 27 27 57 57 28 28 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="139">1 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 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 10 10 10 10 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="139">14 14 22 22 22 18 18 24 24 24 11 11 11 11 11 11 15 15 15 15 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="139">2 11 25 45 46 17 20 26 50 51 9 14 35 9 14 35 4 16 4 16 16 18 16 18 12 13 34 12 13 34 12 13 34 7 14 35 7 14 35 7 14 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 1 2 1 2 1 2 17 19 17 19 8 18 8 18 21 43 21 43 3 20 3 20 21 23 21 23 20 44 20 44 19 44 19 44 47 48 49 47 48 49 52 53 54 52 53 54 52 53 54 27 28 27 28 27 28 29 55 29 55 30 56 30 56 31 57 31 57 31 58 31 58 30 59 30 59 29 59 29 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="139">-1.2759 179.9234 -77.0502 163.1808 46.5543 -86.6998 99.9806 162.0163 -77.6653 41.4619 -114.6148 126.1762 8.1586 52.6059 -66.6031 175.3793 -2.9566 -178.8874 -169.5287 14.5405 61.3529 -117.6239 -117.6609 63.3623 56.1153 179.1184 -63.5251 -65.3128 57.6903 175.0468 179.2268 -57.7701 59.5864 61.167 179.2979 -61.2335 -176.9186 -58.7877 60.6809 -61.2013 56.9296 176.3982 176.3183 -64.6049 56.2703 54.1589 173.2357 -65.8891 -64.3228 54.754 175.6291 177.0443 -63.2329 57.7685 -59.229 60.4938 -178.5048 59.6141 179.3369 -59.6617 -138.3011 42.9922 99.5192 -79.1875 -20.3272 160.9661 111.7319 -66.0137 -72.3325 109.9219 2.7555 -178.2674 -179.5523 -0.5751 178.9594 -0.7771 1.1199 -178.6166 5.4279 178.594 -173.5549 -0.3888 174.0958 -5.6574 0.803 -178.9503 -0.7013 179.4274 179.0348 -0.8365 -0.262 179.6089 179.4887 -0.6404 -106.0574 133.6441 14.1479 74.1967 -46.1018 -165.598 68.8283 -50.6697 -171.2192 -179.4539 61.0481 -59.5015 -52.2317 -171.7297 67.7207 -89.9753 89.8396 154.7994 -25.3857 28.1558 -152.0293 -179.5594 0.8031 0.6252 -179.0123 179.5103 -0.8801 -0.6753 178.9343 -0.1858 -179.9702 179.4509 -0.3335 0.2864 -179.9328 -179.3243 0.4565 -0.2034 179.9905 179.5805 -0.2256 0.153 179.959 -179.6276 0.1784</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="139">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">313</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</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">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 29403 NPrTT= 150066 LenC2= 22859 LenP2D= 67379.</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= 366 RedAO= T EigKep= 3.59D-04 NBF= 366</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</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 21 out of a maximum of 313</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="303">2.62476 2.83387 2.36811 2.65786 2.86059 2.40949 2.44011 2.43132 2.77433 2.59962 1.94298 2.80852 2.93101 2.95252 2.09293 2.09558 2.92444 2.92504 2.09688 2.89466 2.08599 2.08970 2.08652 2.09329 2.08910 2.09282 2.09020 2.87444 2.68250 2.68005 2.68859 2.68325 2.65798 2.06653 2.67723 2.86204 2.07074 2.89203 2.08161 2.08642 2.09278 2.08451 2.08481 2.84804 2.09035 2.08847 2.08397 2.08530 2.08978 2.68162 2.67683 2.66668 2.07142 2.67096 2.07354 2.67518 2.07035 2.67141 2.07049 2.07092 2.03681 2.02182 2.12495 2.05098 2.10077 2.15969 2.06969 2.05352 1.99794 1.90629 1.91091 1.87971 1.88989 1.87517 1.95734 1.90658 1.88876 1.93636 1.88885 1.88385 1.96640 1.89224 1.87905 1.91466 1.90784 1.90245 1.92702 1.94978 1.93281 1.87280 1.88015 1.89890 1.93383 1.93358 1.94656 1.87963 1.88338 1.88445 2.16787 1.92624 2.18856 2.14267 2.07989 2.05966 2.24130 2.00634 2.03270 2.13663 2.00948 2.13643 2.06539 2.11671 2.09573 2.12305 2.04661 2.11346 2.05279 2.10638 2.12381 2.12427 2.08348 2.07540 1.92840 1.80584 1.89271 1.95946 1.94523 1.92642 1.94582 1.93348 1.93176 1.87162 1.87999 1.89903 1.87661 1.89819 1.86522 1.94651 1.95596 1.91821 1.93387 1.93614 1.91347 1.90214 1.88770 1.88932 2.09443 2.10640 2.08235 2.09854 2.08265 2.10197 2.10337 2.08771 2.09211 2.09741 2.09213 2.09365 2.09260 2.09500 2.09559 2.09210 2.09566 2.09543 -0.00914 -3.11769 -1.51254 2.66992 0.62421 -1.84150 1.41102 3.03252 -1.14049 0.92950 -1.87828 2.28241 0.22664 1.38519 -0.73731 -2.79308 -0.00567 -3.09957 3.01063 -0.08327 1.15228 -2.02685 -2.01382 1.09024 1.11339 -3.01565 -0.96881 -0.99545 1.15870 -3.07766 -3.04431 -0.89015 1.15668 1.11523 -3.05823 -0.97310 -3.04449 -0.93476 1.15037 -1.02171 1.08801 -3.11005 3.07344 -1.12711 0.99255 0.93610 3.01874 -1.14479 -1.12759 0.95505 3.07470 3.11272 -1.08533 1.01429 -1.00393 1.08121 -3.10236 1.06279 -3.13525 -1.03564 -2.87196 0.30315 1.25726 -1.85081 -0.83117 2.34394 2.49431 -0.56270 -0.69321 2.53297 0.02549 -3.07584 3.08142 -0.01992 3.11466 -0.01555 0.04709 -3.08313 0.12143 -3.12971 -3.05770 -0.02565 3.07255 -0.04780 0.04378 -3.07656 -0.02943 3.10244 3.10035 -0.05096 -0.01735 3.13391 3.10277 -0.02915 -1.57034 2.62999 0.52192 1.59338 -0.48948 -2.59755 1.14119 -0.97402 -3.05972 -3.13591 1.03206 -1.05363 -0.96448 -3.07970 1.11779 -1.28393 1.85477 2.91976 -0.22473 0.76078 -2.38371 3.13534 0.00133 -0.00340 -3.13741 -3.14009 -0.00138 -0.00137 3.13733 0.00559 -3.13863 3.13951 -0.00471 0.00396 -3.13949 -3.13474 0.00500 -0.00298 3.13785 3.14124 -0.00111 -0.00178 3.14058 -3.14151 0.00084</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">0.000106 0.000015 0.009231 0.002371</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.970448e-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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 3 3 4 5 6 7 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 16 16 17 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">14 22 14 18 24 15 8 8 11 15 42 17 10 11 32 33 12 13 34 14 35 36 37 38 39 40 41 16 17 19 18 20 21 43 21 23 44 25 45 46 47 48 49 26 50 51 52 53 54 27 28 29 55 30 56 31 57 31 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.3888 1.4997 1.2532 1.4065 1.5137 1.2751 1.2912 1.2867 1.4681 1.3756 1.0282 1.4861 1.551 1.5624 1.1075 1.1089 1.5475 1.5479 1.1096 1.5318 1.1038 1.1058 1.1042 1.1077 1.1055 1.1075 1.1061 1.5212 1.4196 1.4182 1.4228 1.4199 1.4066 1.0936 1.4167 1.5146 1.0958 1.5304 1.1015 1.1041 1.1075 1.1031 1.1032 1.5071 1.1062 1.1052 1.1028 1.1035 1.1059 1.4191 1.4165 1.4112 1.0961 1.4134 1.0973 1.4156 1.0956 1.4137 1.0957 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">14 18 11 11 15 5 5 6 10 10 10 11 11 32 9 9 9 12 12 13 7 7 7 9 9 14 10 10 10 36 36 37 10 10 10 39 39 40 1 1 2 4 4 7 15 15 17 8 8 16 3 3 17 16 16 21 18 18 21 19 19 20 1 1 1 25 25 45 20 20 20 47 47 48 3 3 3 26 26 50 22 22 22 52 52 53 24 24 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">22 24 15 42 42 6 17 17 11 32 33 32 33 33 12 13 34 13 34 34 9 14 35 14 35 35 36 37 38 37 38 38 39 40 41 40 41 41 2 11 11 7 16 16 17 19 19 16 18 18 17 20 20 21 43 43 21 23 23 20 44 44 25 45 46 45 46 46 47 48 49 48 49 49 26 50 51 50 51 51 52 53 54 53 54 54 27 28 28 29 55 55 30 56 56 31 57 57 31 58 58 30 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">116.6941 115.8465 121.7479 117.5129 120.3688 123.7348 118.5872 117.6615 114.4847 109.2142 109.485 107.6994 108.2804 107.4396 112.146 109.2315 108.225 110.9512 108.2144 107.9408 112.6701 108.4091 107.6603 109.6981 109.3096 109.0149 110.4101 111.7011 110.7483 107.3018 107.7269 108.8056 110.8011 110.7823 111.5302 107.6955 107.9106 107.9714 124.2105 110.3773 125.3826 122.7672 119.1629 118.014 128.4161 114.9512 116.4684 122.4093 115.1506 122.4038 118.3398 121.2772 120.0759 121.6419 117.2654 121.0894 117.6185 120.6908 121.6791 121.7108 119.3754 118.9114 110.4948 103.4636 108.4396 112.2694 111.4532 110.3779 111.4868 110.774 110.6837 107.2347 107.7282 108.7993 107.5215 108.7618 106.8733 111.5235 112.0675 109.9034 110.8071 110.9332 109.6286 108.9869 108.1582 108.2466 119.997 120.6917 119.3111 120.2371 119.3278 120.4336 120.5126 119.6181 119.869 120.1721 119.8694 119.9583 119.8979 120.0342 120.0679 119.8683 120.0732 120.0584</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="138">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">22 22 14 14 14 24 24 18 18 18 15 15 15 42 42 42 11 11 42 42 5 5 6 6 11 11 11 32 32 32 33 33 33 10 10 10 32 32 32 33 33 33 9 9 9 13 13 13 34 34 34 9 9 9 12 12 12 34 34 34 7 7 9 9 35 35 4 4 7 7 15 15 19 19 15 15 17 17 8 8 16 16 3 3 17 17 16 16 43 43 18 18 23 23 18 18 18 21 21 21 1 1 1 45 45 45 46 46 46 3 3 50 50 51 51 24 24 28 28 24 24 27 27 26 26 55 55 26 26 56 56 27 27 57 57 28 28 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 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 10 10 10 10 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">14 14 22 22 22 18 18 24 24 24 11 11 11 11 11 11 15 15 15 15 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="138">2 11 25 45 46 17 20 26 50 51 9 14 35 9 14 35 4 16 4 16 16 18 16 18 12 13 34 12 13 34 12 13 34 7 14 35 7 14 35 7 14 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 1 2 1 2 1 2 17 19 17 19 8 18 8 18 21 43 21 43 3 20 3 20 21 23 21 23 20 44 20 44 19 44 19 44 47 48 49 47 48 49 52 53 54 52 53 54 52 53 54 27 28 27 28 27 28 29 55 29 55 30 56 30 56 31 57 31 57 31 58 31 58 30 59 30 59 29 59 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="138">-0.5263 -178.64 -86.6242 153.0121 35.8021 -105.5416 80.82 173.8326 -65.2659 53.3376 -107.5058 130.8926 13.0959 79.46 -42.1416 -159.9383 -0.351 -177.604 172.4875 -4.7655 65.9567 -116.1844 -115.4685 62.3904 63.8032 -172.7714 -55.4916 -57.0265 66.3989 -176.3213 -174.4119 -50.9864 66.2934 63.944 -175.1885 -55.7075 -174.393 -53.5255 65.9555 -58.4974 62.3701 -178.149 176.0802 -64.6045 56.8468 53.6256 172.9409 -65.6078 -64.6188 54.6965 176.1478 178.354 -62.1772 58.1205 -57.5152 61.9537 -177.7486 60.895 -179.6362 -59.3385 -164.5494 17.364 72.0412 -106.0455 -47.6202 134.2931 142.8447 -32.2857 -39.8004 145.0691 1.4864 -176.218 176.5542 -1.1502 178.4499 -0.8977 2.7108 -176.6368 6.952 -179.3306 -175.1889 -1.4715 176.0464 -2.7356 2.5171 -176.2648 -1.6933 177.7411 177.6295 -2.936 -0.9985 179.5646 177.7707 -1.6663 -90.1841 150.4829 29.7107 91.0841 -28.2489 -149.0211 65.3966 -55.8023 -175.297 -179.664 59.1372 -60.3576 -55.2472 -176.4461 64.0592 -73.5044 106.3303 167.347 -12.8183 43.6525 -136.5129 179.6393 0.0783 -0.1976 -179.7586 -179.913 -0.0757 -0.0772 179.7601 0.3219 -179.829 179.878 -0.2729 0.2279 -179.8788 -179.609 0.2843 -0.17 179.7862 179.9809 -0.0629 -0.104 179.9398 -179.9972</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.945683"
                                 y3="-0.081214"
                                 z3="-0.222402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.612967"
                                 y3="0.469402"
                                 z3="-1.971214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.89776"
                                 y3="1.120528"
                                 z3="-0.311326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.300372"
                                 y3="0.231702"
                                 z3="2.188035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.011072"
                                 y3="-1.077456"
                                 z3="-0.867792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.492009"
                                 y3="-1.375549"
                                 z3="0.678229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.467951"
                                 y3="0.028109"
                                 z3="-0.087096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.721807"
                                 y3="-0.682355"
                                 z3="0.039779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.533494"
                                 y3="-2.199011"
                                 z3="-0.570769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.490864"
                                 y3="-3.027993"
                                 z3="0.213572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.707672"
                                 y3="-0.773709"
                                 z3="-0.023865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.822357"
                                 y3="-3.099231"
                                 z3="1.706308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.405222"
                                 y3="-4.435485"
                                 z3="-0.391361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.749036"
                                 y3="-0.043391"
                                 z3="-0.887784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.841832"
                                 y3="0.44995"
                                 z3="1.080224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.600293"
                                 y3="1.282546"
                                 z3="0.864359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.616814"
                                 y3="0.753607"
                                 z3="0.402994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.736432"
                                 y3="1.594167"
                                 z3="0.264114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.680823"
                                 y3="2.637594"
                                 z3="1.191849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.650594"
                                 y3="2.973567"
                                 z3="0.576629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.431694"
                                 y3="3.474613"
                                 z3="1.04216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.109578"
                                 y3="0.554881"
                                 z3="-0.843592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.835323"
                                 y3="3.858032"
                                 z3="0.403686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.830335"
                                 y3="0.45127"
                                 z3="0.619366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.022508"
                                 y3="2.056961"
                                 z3="-0.676984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.729833"
                                 y3="-0.333788"
                                 z3="-0.288981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.390038"
                                 y3="-1.649857"
                                 z3="-0.637123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.90444"
                                 y3="0.243696"
                                 z3="-0.793074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.230122"
                                 y3="-2.386975"
                                 z3="-1.47541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.741312"
                                 y3="-0.499201"
                                 z3="-1.630441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.406258"
                                 y3="-1.813954"
                                 z3="-1.970662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.515675"
                                 y3="-2.713642"
                                 z3="-0.540339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.239171"
                                 y3="-2.167906"
                                 z3="-1.63986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.49058"
                                 y3="-2.536402"
                                 z3="0.091852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.072143"
                                 y3="-0.813714"
                                 z3="1.048321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.112764"
                                 y3="-3.742456"
                                 z3="2.238775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.770512"
                                 y3="-2.108777"
                                 z3="2.183001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.823985"
                                 y3="-3.501273"
                                 z3="1.886986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.634637"
                                 y3="-5.030718"
                                 z3="0.112347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.349769"
                                 y3="-4.980715"
                                 z3="-0.296403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.142568"
                                 y3="-4.4027"
                                 z3="-1.454259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.998345"
                                 y3="0.077754"
                                 z3="-0.997561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.621112"
                                 y3="3.04689"
                                 z3="1.572833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.343556"
                                 y3="4.53367"
                                 z3="1.295579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.929381"
                                 y3="0.096269"
                                 z3="-0.260745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.154258"
                                 y3="0.24458"
                                 z3="-1.902335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.282415"
                                 y3="4.126253"
                                 z3="1.371966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.576383"
                                 y3="4.795536"
                                 z3="-0.109664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.621722"
                                 y3="3.372867"
                                 z3="-0.201045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.347116"
                                 y3="1.251512"
                                 z3="1.17522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.256155"
                                 y3="-0.190094"
                                 z3="1.316182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.20228"
                                 y3="2.476842"
                                 z3="-1.278874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.83271"
                                 y3="2.335884"
                                 z3="0.367903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.949063"
                                 y3="2.550659"
                                 z3="-0.992398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.46579"
                                 y3="-2.094173"
                                 z3="-0.25677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.162569"
                                 y3="1.269967"
                                 z3="-0.539301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="4.965211"
                                 y3="-3.408354"
                                 z3="-1.745462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="7.65363"
                                 y3="-0.051904"
                                 z3="-2.021095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="7.059415"
                                 y3="-2.39051"
                                 z3="-2.623686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a42" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                           <bond atomRefs2="a31 a59" order="S"/>
                        </bondArray>
                        <formula concise="C23H28N2O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">400.25589999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H28N2O6/c1-5-30-23(27)19(13-15(2)3)24-22(26)18-12-11-16(4)21(20(18)25(28)29)31-14-17-9-7-6-8-10-17/h6-12,15,19,24H,5,13-14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,12,13,23,22,31,29,30,27,28,21,19,9,24,10,20,26,16,11,17,18,15,14,7,8,4,2,5,6,1,3/E:(2,3)(7,8)(9,10)(28,29)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1,29.1/rA:59OO1OO1O1O1NNCCCCCC3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s7s9;s10;s10;s1s2s11;s4s7;s15;s8s16;s3s17;s16;s18;s19s20;s1;s20;s3;s22;s24;s26;s26;s27;s28;s29s30;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s7;s19;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2436698 0.0724450 0.0614840</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="252">-0.13066 -0.06728 -0.06056 -0.04321 -0.03980 -0.03552 -0.02220 0.04236 0.06035 0.06698 0.07391 0.07702 0.08323 0.09004 0.09733 0.09900 0.10361 0.10465 0.10826 0.11210 0.11789 0.12264 0.12577 0.12922 0.13071 0.13300 0.13537 0.13798 0.14133 0.14448 0.14571 0.15340 0.15782 0.16053 0.16390 0.16548 0.16732 0.17266 0.17645 0.18046 0.18502 0.18689 0.19072 0.19308 0.19723 0.20115 0.20726 0.21030 0.21390 0.21906 0.22324 0.22383 0.22840 0.23335 0.23506 0.24335 0.24756 0.25147 0.26103 0.26202 0.26470 0.26737 0.27005 0.27349 0.27480 0.27981 0.28159 0.28374 0.28810 0.29124 0.29327 0.30279 0.30484 0.31408 0.31593 0.32010 0.32334 0.32457 0.33031 0.33626 0.33933 0.34407 0.34763 0.34999 0.35736 0.35859 0.36082 0.36246 0.36805 0.36946 0.37346 0.37936 0.38326 0.38976 0.39551 0.39828 0.40145 0.40507 0.40929 0.41464 0.41892 0.42306 0.42389 0.42973 0.43632 0.44097 0.44508 0.44876 0.45540 0.46117 0.46546 0.47507 0.48093 0.48784 0.49422 0.50501 0.50911 0.51715 0.51927 0.52419 0.52576 0.53129 0.55291 0.56399 0.56529 0.57494 0.58795 0.60082 0.60974 0.61391 0.62543 0.63582 0.63782 0.64529 0.64835 0.65714 0.66965 0.67669 0.68284 0.69177 0.70272 0.71714 0.71796 0.73007 0.74192 0.74858 0.76370 0.76521 0.78196 0.78712 0.79489 0.80944 0.81946 0.83310 0.84117 0.84832 0.85663 0.87164 0.87690 0.89020 0.90033 0.90867 0.91347 0.92598 0.92915 0.93270 0.93765 0.94939 0.96033 0.96633 0.97718 0.98770 0.99871 1.00465 1.01259 1.01993 1.02547 1.02926 1.05578 1.06992 1.07269 1.07632 1.08098 1.09267 1.09371 1.10657 1.11173 1.12086 1.12175 1.13141 1.14644 1.15190 1.15506 1.16637 1.17485 1.18347 1.18613 1.19909 1.21118 1.21583 1.22677 1.25466 1.26024 1.27119 1.29464 1.30110 1.33107 1.34803 1.36387 1.39276 1.41145 1.44435 1.49837 1.52148 1.54185 1.67782 1.70121 1.73232 1.74793 1.77151 1.83903 22.28186 22.32081 22.43335 22.48927 22.53412 22.54881 22.55938 22.56365 22.56772 22.57993 22.61079 22.61803 22.62733 22.63465 22.66307 22.67043 22.67588 22.67844 22.68653 22.69724 22.70594 22.79831 22.80067 31.30910 31.49610 41.48746 41.52002 41.54523 41.55373 41.57123 41.58905</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.856962"
                                 y3="1.469756"
                                 z3="0.424919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.34129"
                                 y3="2.334382"
                                 z3="1.956142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.994112"
                                 y3="2.635291"
                                 z3="1.224213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.874642"
                                 y3="3.04052"
                                 z3="1.992114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.817722"
                                 y3="0.124399"
                                 z3="-2.02802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.286947"
                                 y3="3.424243"
                                 z3="1.225186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.013385"
                                 y3="0.2713"
                                 z3="0.226648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.257091"
                                 y3="1.568911"
                                 z3="-1.77812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.926744"
                                 y3="-0.218649"
                                 z3="-0.867518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.519253"
                                 y3="-1.288704"
                                 z3="-1.705758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.193499"
                                 y3="0.380601"
                                 z3="-1.074337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.367242"
                                 y3="-1.746467"
                                 z3="-2.736656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.046285"
                                 y3="-0.080694"
                                 z3="-2.10278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.633088"
                                 y3="-1.144992"
                                 z3="-2.936442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.734263"
                                 y3="-2.563066"
                                 z3="-0.113511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.160622"
                                 y3="-2.454618"
                                 z3="-0.952845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.99628"
                                 y3="-2.462193"
                                 z3="1.30671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.25594"
                                 y3="-0.353288"
                                 z3="1.034104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.317337"
                                 y3="-3.249878"
                                 z3="3.326958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.801646"
                                 y3="-1.618552"
                                 z3="2.804931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.834416"
                                 y3="-3.03588"
                                 z3="2.40579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.340963"
                                 y3="-4.923028"
                                 z3="1.70091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.842738"
                                 y3="-4.879852"
                                 z3="0.733551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.263514"
                                 y3="-4.565601"
                                 z3="-0.049511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.952004"
                                 y3="0.095815"
                                 z3="-0.81504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.186715"
                                 y3="2.633479"
                                 z3="2.581969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.959481"
                                 y3="3.933023"
                                 z3="2.622194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.660896"
                                 y3="-0.582744"
                                 z3="-1.979329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.287337"
                                 y3="0.024535"
                                 z3="-2.991205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.98266"
                                 y3="3.061953"
                                 z3="2.006969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.094044"
                                 y3="4.491179"
                                 z3="1.428305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.79894"
                                 y3="3.334498"
                                 z3="0.252095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.544111"
                                 y3="0.941586"
                                 z3="0.928538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.546928"
                                 y3="-0.562299"
                                 z3="0.78247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.396648"
                                 y3="2.256057"
                                 z3="-1.838248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.729667"
                                 y3="1.671269"
                                 z3="-0.786192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.993791"
                                 y3="1.87116"
                                 z3="-2.545495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.537405"
                                 y3="-1.749988"
                                 z3="-1.548516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.51202"
                                 y3="1.210975"
                                 z3="-0.431655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.0454"
                                 y3="-2.571184"
                                 z3="-3.382077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="8.025308"
                                 y3="0.387236"
                                 z3="-2.254532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="7.291785"
                                 y3="-1.504094"
                                 z3="-3.73528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a42" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                           <bond atomRefs2="a31 a59" order="S"/>
                        </bondArray>
                        <formula concise="C23H28N2O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">400.25589999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H28N2O6/c1-5-30-23(27)19(13-15(2)3)24-22(26)18-12-11-16(4)21(20(18)25(28)29)31-14-17-9-7-6-8-10-17/h6-12,15,19,24H,5,13-14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,12,13,23,22,31,29,30,27,28,21,19,9,24,10,20,26,16,11,17,18,15,14,7,8,4,2,5,6,1,3/E:(2,3)(7,8)(9,10)(28,29)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1,29.1/rA:59OO1OO1O1O1NNCCCCCC3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s7s9;s10;s10;s1s2s11;s4s7;s15;s8s16;s3s17;s16;s18;s19s20;s1;s20;s3;s22;s24;s26;s26;s27;s28;s29s30;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s7;s19;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2266725 0.0645662 0.0603095</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= 342 342 342 342 342 MxSgAt= 59 MxSgA2= 59.</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 29403 NPrTT= 150066 LenC2= 22304 LenP2D= 65426.</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= 366 RedAO= T EigKep= 3.78D-04 NBF= 366</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</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= 340 340 340 340 340 MxSgAt= 59 MxSgA2= 59.</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">-1451.37480409630</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.78281727778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.591986818514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.45482085208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.672003574297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.24301675791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.211804094176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.03582556901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.792808811106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.04579499204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009969423031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.13472755995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088932567909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.13946220286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004734642905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.14594525199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006483049130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.14693125016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000985998171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.14700156605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070315893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.14700657186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005005812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.14718155682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000174984954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.14719370906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012152243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.14718765680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006052256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.14719450447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006847672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.14719492227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000417794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.14719494299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.14719494499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.14719494502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.14719494499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</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">-1452.14719494</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.446941410930e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.613574705543e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.602836912646e+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=      424928 IEndB=      424928 NGot=   939524096 MDV=   939250131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939250131 LenY=   939115734</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">1.75643449e-01 1.16218060e+00 -7.27267519e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">8 8 8 8 8 8 7 7 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003848800 -0.009339354 0.018148490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016951577 0.026762622 -0.063012682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003015527 -0.002996397 -0.011559809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024088160 -0.007947677 0.067585965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054074621 -0.030334411 -0.074120885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.060323895 -0.055450487 0.051320621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001787991 -0.008046969 0.004963720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005407672 0.077808453 0.017744012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003704239 -0.007226578 -0.003018042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004800021 0.001220731 -0.002986821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005171908 0.010660836 0.003734881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002933017 0.005832441 0.005876988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005124076 -0.000591130 -0.001031596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004653618 -0.027490202 0.058610706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017045359 0.006199293 -0.066132232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008542005 -0.012600477 -0.003262386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003722913 0.013222294 0.003823410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002983585 0.007442655 -0.000683145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004302389 0.009913523 0.005777761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000107341 -0.006660735 -0.000745606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007059834 0.006409072 0.003749303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009241044 -0.006478213 0.001065145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015268801 0.005499666 -0.007127159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006998534 -0.003625608 0.002303901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002270869 0.010496700 -0.001991258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000715544 0.002665979 0.014917519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007459793 -0.005112985 0.003006882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001483422 0.003947818 0.001304864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003454530 -0.009260556 -0.003093508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008388690 0.005140896 -0.004538407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006441722 -0.005538785 -0.006278451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000211418 0.000681805 0.001964801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000449251 0.001979213 -0.000092563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007763839 -0.004296849 0.000241259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007614663 0.004294846 -0.019115911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004710070 -0.004371712 0.002089487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000189498 0.001399169 0.001934551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008297900 -0.003820129 -0.000405057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004462236 -0.003099318 0.003271949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007847529 -0.002478313 0.001351179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001248660 0.000580279 -0.007252195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000649329 0.003307739 0.003171843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000724283 -0.001709003 0.000030492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000339722 0.002256161 -0.000114301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003318653 0.004333676 -0.005393987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002572045 0.001679702 -0.001065174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001403215 0.001759265 0.004196181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002352789 0.003174132 0.000091606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001539618 -0.000770106 0.001096365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004758576 -0.000530144 0.002683334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003386872 0.001752452 -0.001643665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000996005 -0.000605269 -0.002201636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001036120 -0.001191172 0.004884059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005736672 0.001229620 -0.001926248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000038637 -0.000186727 0.001152031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001114294 0.005128061 0.002472542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000833288 -0.004229023 -0.001127612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004280962 0.001801932 -0.001887704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003141402 -0.002592698 -0.002757809</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.077808453</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016559624</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">-1452.18569175103</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.18571615289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024401863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.18571457366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001579227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.18571624693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001673267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.18571632787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.18571635941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.18571636516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.18571636541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.18571636548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.18571636549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-1452.18571637</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.445218331181e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.469896247529e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.532231957706e+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=      424928 IEndB=      424928 NGot=   939524096 MDV=   939250131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939250131 LenY=   939115734</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="366">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="366">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="366">-18.821565 -18.821339 -18.810732 -18.793399 -18.766919 -18.738686 -14.227702 -14.029930 -10.033122 -10.014080 -9.990032 -9.985015 -9.961602 -9.960861 -9.955262 -9.953385 -9.945474 -9.931349 -9.928647 -9.920196 -9.913186 -9.911854 -9.911379 -9.910976 -9.909355 -9.907352 -9.899651 -9.897695 -9.896787 -9.875887 -9.867596 -1.128982 -1.013135 -0.974778 -0.967420 -0.953113 -0.936394 -0.852648 -0.819514 -0.782606 -0.757384 -0.737666 -0.725216 -0.709729 -0.703446 -0.681847 -0.678572 -0.655677 -0.649662 -0.621964 -0.604281 -0.603557 -0.590474 -0.561235 -0.555717 -0.549952 -0.538006 -0.532248 -0.524233 -0.500907 -0.496886 -0.494569 -0.479790 -0.469067 -0.464495 -0.461418 -0.443852 -0.437556 -0.433096 -0.427485 -0.425264 -0.420805 -0.418939 -0.406607 -0.402469 -0.398513 -0.395314 -0.383291 -0.381302 -0.378556 -0.375102 -0.367769 -0.366618 -0.358920 -0.356723 -0.354250 -0.353580 -0.343386 -0.341092 -0.338809 -0.331993 -0.328927 -0.325981 -0.324907 -0.317725 -0.310347 -0.304324 -0.300124 -0.299404 -0.286844 -0.281750 -0.276984 -0.274914 -0.273478 -0.272180 -0.260937 -0.247461 -0.242899 -0.236349 -0.235135 -0.230248 -0.224973 -0.221832 -0.211155 -0.148324 -0.083122 -0.065191 -0.050997 -0.050576 -0.041339 -0.010977 0.031403 0.044630 0.051997 0.068550 0.073674 0.078332 0.086328 0.090477 0.097437 0.099098 0.100617 0.105971 0.109207 0.116963 0.121219 0.125023 0.127590 0.128366 0.130281 0.131105 0.136274 0.139726 0.139989 0.143357 0.151320 0.153923 0.155507 0.159142 0.160347 0.163299 0.167716 0.170285 0.172069 0.173691 0.180762 0.184340 0.189890 0.192088 0.194713 0.199641 0.202691 0.204572 0.211192 0.214178 0.216879 0.220329 0.220804 0.224946 0.234577 0.235680 0.244437 0.248271 0.251828 0.256636 0.259986 0.265530 0.268819 0.269875 0.273457 0.277607 0.279285 0.280091 0.289629 0.291622 0.299552 0.300491 0.306734 0.309839 0.311872 0.320846 0.322636 0.328613 0.331632 0.334516 0.337456 0.342243 0.343292 0.349937 0.352531 0.354363 0.357784 0.359849 0.362902 0.364274 0.370913 0.378905 0.383105 0.389042 0.391813 0.397061 0.398102 0.405339 0.407541 0.413396 0.413530 0.418393 0.420339 0.424239 0.430527 0.432669 0.439968 0.445164 0.450132 0.455182 0.461467 0.468752 0.473455 0.477275 0.486961 0.494958 0.499656 0.503933 0.508297 0.514247 0.526021 0.527982 0.542122 0.552055 0.564955 0.570268 0.580566 0.591240 0.600566 0.610633 0.617482 0.623908 0.627173 0.637746 0.641258 0.649651 0.658861 0.674252 0.685547 0.690612 0.695417 0.712412 0.720997 0.722327 0.734393 0.740295 0.755096 0.773142 0.778877 0.790418 0.799886 0.818915 0.828598 0.829141 0.832816 0.857370 0.860054 0.874829 0.887791 0.894987 0.898976 0.910854 0.916013 0.923196 0.926627 0.928440 0.936035 0.962460 0.970563 0.980154 0.985454 0.997138 0.999309 1.003647 1.005492 1.011708 1.037585 1.054440 1.056083 1.067660 1.073286 1.076224 1.079143 1.087814 1.093497 1.098110 1.108969 1.121379 1.122322 1.130544 1.132547 1.151927 1.160067 1.165677 1.171993 1.183176 1.194494 1.203452 1.209920 1.226392 1.261249 1.267363 1.272765 1.288696 1.302652 1.316527 1.318943 1.345611 1.362589 1.406776 1.429146 1.471212 1.490579 1.531744 1.624929 1.666517 1.683106 1.737843 1.753688 1.804188 22.268632 22.315496 22.411018 22.485375 22.521936 22.533500 22.548387 22.551464 22.558442 22.584885 22.606556 22.609015 22.621951 22.629882 22.650570 22.658518 22.662678 22.666458 22.671274 22.685373 22.688359 22.773770 22.779513 31.309598 31.518543 41.461674 41.507738 41.511091 41.540355 41.568688 41.576016</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="366">29.116295 29.116371 29.115601 29.116756 29.117045 29.117436 22.047219 22.044239 15.955776 15.956414 15.954777 15.952485 15.957689 15.959616 15.956802 15.953368 15.954849 15.954251 15.953840 15.954911 15.954964 15.956135 15.956108 15.955715 15.955843 15.954682 15.957086 15.959718 15.956818 15.956956 15.956829 2.503867 2.480583 2.739398 2.576467 2.428887 2.806986 2.131651 1.657674 1.504869 1.736108 1.545009 1.612833 1.498870 1.683340 1.535506 1.608260 1.655444 1.819192 1.672239 1.514437 1.370713 1.600894 1.607247 1.817691 1.567046 1.608434 1.520827 1.597745 1.875775 1.572001 1.486811 1.756352 1.809631 1.578968 1.528184 1.782822 1.406020 1.477777 1.427591 1.345258 1.306355 1.352922 1.472106 1.295603 1.166966 1.691200 1.239071 1.257250 1.258639 1.229269 1.344561 1.326961 1.329529 1.454965 1.315760 1.776276 1.414029 1.304133 1.388399 1.386308 1.214308 1.081606 1.297649 1.470791 1.249397 1.423338 1.709197 1.776416 2.343124 1.475607 1.330603 1.320695 1.784692 2.314548 2.288333 2.045968 1.902729 1.792723 2.132247 1.197992 1.544887 2.039008 2.337006 2.747499 1.745153 1.658306 2.158867 1.705503 1.381665 2.043492 2.569978 2.202643 2.453809 1.639027 1.574913 1.403272 1.383913 1.293063 1.446524 1.416959 1.368424 1.323840 1.254461 1.310422 1.155875 1.230125 1.318873 1.189172 1.189439 1.163683 1.693676 1.320088 1.275696 1.601074 1.293636 1.170182 1.378446 1.287310 1.204481 1.478690 1.655485 1.476018 1.370698 1.430310 1.398898 1.347137 1.442662 1.341566 1.490239 1.879351 1.494705 1.642532 1.394576 1.618731 2.173863 1.693733 1.681879 1.317772 1.657023 1.503930 1.724349 1.291965 1.298103 1.645014 1.494586 1.434828 1.461317 1.528062 1.423984 1.487039 1.426832 1.536256 1.542143 1.666425 1.744096 1.707388 1.728917 1.552734 1.853944 1.737397 1.949580 1.466849 1.768564 1.865509 2.025102 1.642737 1.849541 1.623716 1.784635 1.777054 1.710695 1.744003 1.764253 1.739530 1.893378 1.743503 1.986834 1.888130 2.475215 1.698451 1.645805 2.109668 2.024307 1.860912 1.821978 1.914726 1.912481 2.025572 2.113371 2.154440 1.917165 2.210414 2.281164 1.885038 2.312214 2.121045 2.342381 2.161821 1.929773 1.970896 2.645879 2.267155 2.338187 2.178912 2.043908 2.380285 2.211056 2.009544 2.429576 2.726787 2.138450 2.435147 2.440803 2.564685 2.495454 2.241936 2.716917 2.357415 2.161857 2.163013 2.021144 2.269785 2.378086 2.054160 2.210292 2.501858 2.702667 2.405366 2.381974 2.441247 2.502109 2.463561 2.585981 2.348536 2.565231 2.453751 2.740439 2.758927 2.660481 2.813174 2.652197 2.694544 2.841345 2.786523 2.875174 2.870291 2.899807 2.746671 2.952091 2.744780 2.830535 2.990664 2.920249 2.923160 2.930837 2.865619 2.939741 2.917798 2.930711 2.862253 2.820051 2.858022 2.778578 2.744046 2.619304 2.697327 2.632803 2.700051 2.692090 2.741104 2.970144 2.767913 2.887970 2.770198 2.879524 2.809447 2.747989 2.841231 2.800377 2.737211 2.778444 2.722706 2.886241 2.720578 2.924160 2.956370 2.760290 2.789732 2.859136 3.042496 3.153399 2.965535 2.937422 3.067594 2.969790 3.037282 2.942986 3.771066 5.031504 5.198262 5.170901 5.259079 5.225222 5.449121 57.410519 57.408305 57.407960 57.406024 57.409771 57.408101 57.411332 57.407093 57.409933 57.404473 57.400812 57.381475 57.393987 57.405042 57.396665 57.386132 57.391287 57.390294 57.395567 57.375241 57.397201 57.382145 57.386040 80.066869 80.073911 105.847883 105.841948 105.848400 105.841050 105.840517 105.841671</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.445218331181D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT22820S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-20T12:02:10.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="366">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="366">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  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  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                            dictRef="x:d"
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                     <property dictRef="cc:force">
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                        z3="-0.48487303"/>
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                        y3="0.27130029"
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                        y3="-1.2887036"
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                        z3="-1.0743365"/>
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                        y3="-1.74646732"
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                        y3="-0.08069434"
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                        y3="-1.14499162"
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                        id="a57"
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                        id="a58"
                        x3="8.02530758"
                        y3="0.38723608"
                        z3="-2.25453188"/>
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                        id="a59"
                        x3="7.29178454"
                        y3="-1.50409397"
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               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.25589999999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H28N2O6/c1-5-30-23(27)19(13-15(2)3)24-22(26)18-12-11-16(4)21(20(18)25(28)29)31-14-17-9-7-6-8-10-17/h6-12,15,19,24H,5,13-14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,12,13,23,22,31,29,30,27,28,21,19,9,24,10,20,26,16,11,17,18,15,14,7,8,4,2,5,6,1,3/E:(2,3)(7,8)(9,10)(28,29)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1,29.1/rA:59OO1OO1O1O1NNCCCCCC3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s7s9;s10;s10;s1s2s11;s4s7;s15;s8s16;s3s17;s16;s18;s19s20;s1;s20;s3;s22;s24;s26;s26;s27;s28;s29s30;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s7;s19;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s25;s27;s28;s29;s30;s31;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000277656</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Mar-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">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H28N2O6)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-5.90569"
                        y3="-0.34382"
                        z3="-0.93352"/>
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                        id="a2"
                        x3="-4.06476"
                        y3="0.53472"
                        z3="-2.07179"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.88992"
                        y3="1.04477"
                        z3="-0.42978"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.49215"
                        y3="0.54457"
                        z3="2.34948"/>
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                        id="a5"
                        x3="-0.1721"
                        y3="-0.44227"
                        z3="-1.52359"/>
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                        id="a6"
                        x3="1.37283"
                        y3="-1.40198"
                        z3="-0.15961"/>
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                        x3="-2.42452"
                        y3="-0.01499"
                        z3="0.09141"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.59487"
                        y3="-0.43008"
                        z3="-0.48487"/>
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                        id="a9"
                        x3="-3.69526"
                        y3="-2.19167"
                        z3="-0.01756"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.01113"
                        y3="-2.89386"
                        z3="1.18434"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.75567"
                        y3="-0.63426"
                        z3="0.0911"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.78974"
                        y3="-2.68103"
                        z3="2.50469"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.85343"
                        y3="-4.40161"
                        z3="0.87166"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.5537"
                        y3="-0.06512"
                        z3="-1.08605"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.88105"
                        y3="0.53218"
                        z3="1.23045"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.5192"
                        y3="1.20125"
                        z3="1.12211"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.61163"
                        y3="0.78361"
                        z3="0.37246"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.85696"
                        y3="1.46976"
                        z3="0.42492"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.34129"
                        y3="2.33438"
                        z3="1.95614"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.99411"
                        y3="2.63529"
                        z3="1.22421"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.87464"
                        y3="3.04052"
                        z3="1.99211"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.81772"
                        y3="0.1244"
                        z3="-2.02802"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.28695"
                        y3="3.42424"
                        z3="1.22519"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.01339"
                        y3="0.2713"
                        z3="0.22665"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.25709"
                        y3="1.56891"
                        z3="-1.77812"/>
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                        x3="4.92674"
                        y3="-0.21865"
                        z3="-0.86752"/>
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                        x3="4.51925"
                        y3="-1.2887"
                        z3="-1.70576"/>
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                        x3="6.1935"
                        y3="0.3806"
                        z3="-1.07434"/>
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                        x3="5.36724"
                        y3="-1.74647"
                        z3="-2.73666"/>
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                        id="a30"
                        x3="7.04629"
                        y3="-0.08069"
                        z3="-2.10278"/>
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                        id="a31"
                        x3="6.63309"
                        y3="-1.14499"
                        z3="-2.93644"/>
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                        id="a32"
                        x3="-4.73426"
                        y3="-2.56307"
                        z3="-0.11351"/>
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                        x3="-3.16062"
                        y3="-2.45462"
                        z3="-0.95285"/>
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                        x3="-1.99628"
                        y3="-2.46219"
                        z3="1.30671"/>
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                        id="a35"
                        x3="-4.25594"
                        y3="-0.35329"
                        z3="1.0341"/>
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                        id="a36"
                        x3="-3.31734"
                        y3="-3.24988"
                        z3="3.32696"/>
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                        id="a37"
                        x3="-3.80165"
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                        x3="-4.83442"
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                        x3="-2.34096"
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                        z3="1.70091"/>
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                        id="a40"
                        x3="-3.84274"
                        y3="-4.87985"
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                        id="a41"
                        x3="-2.26351"
                        y3="-4.5656"
                        z3="-0.04951"/>
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                        id="a42"
                        x3="-1.9520"
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                        z3="-0.81504"/>
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                        id="a43"
                        x3="-1.18671"
                        y3="2.63348"
                        z3="2.58197"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.95948"
                        y3="3.93302"
                        z3="2.62219"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.6609"
                        y3="-0.58274"
                        z3="-1.97933"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.28734"
                        y3="0.02454"
                        z3="-2.99121"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.98266"
                        y3="3.06195"
                        z3="2.00697"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.09404"
                        y3="4.49118"
                        z3="1.42831"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.79894"
                        y3="3.3345"
                        z3="0.2521"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.54411"
                        y3="0.94159"
                        z3="0.92854"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.54693"
                        y3="-0.5623"
                        z3="0.78247"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.39665"
                        y3="2.25606"
                        z3="-1.83825"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.72967"
                        y3="1.67127"
                        z3="-0.78619"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.99379"
                        y3="1.87116"
                        z3="-2.5455"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.53741"
                        y3="-1.74999"
                        z3="-1.54852"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.51202"
                        y3="1.21098"
                        z3="-0.43166"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.0454"
                        y3="-2.57118"
                        z3="-3.38208"/>
                  <atom elementType="H"
                        id="a58"
                        x3="8.02531"
                        y3="0.38724"
                        z3="-2.25453"/>
                  <atom elementType="H"
                        id="a59"
                        x3="7.29178"
                        y3="-1.50409"
                        z3="-3.73528"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
               </bondArray>
               <formula concise="C23H28N2O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.25589999999966</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/C23H28N2O6/c1-5-30-23(27)19(13-15(2)3)24-22(26)18-12-11-16(4)21(20(18)25(28)29)31-14-17-9-7-6-8-10-17/h6-12,15,19,24H,5,13-14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,12,13,23,22,31,29,30,27,28,21,19,9,24,10,20,26,16,11,17,18,15,14,7,8,4,2,5,6,1,3/E:(2,3)(7,8)(9,10)(28,29)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1,29.1/rA:59OO1OO1O1O1NNCCCCCC3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s7s9;s10;s10;s1s2s11;s4s7;s15;s8s16;s3s17;s16;s18;s19s20;s1;s20;s3;s22;s24;s26;s26;s27;s28;s29s30;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s7;s19;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s25;s27;s28;s29;s30;s31;/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-17694.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=000277656-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">000277656</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 16 16 16 16 14 14 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 0 0 0 2 2 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000180 0.000056 0.086737 0.022512</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">-1.764177e-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">3040.2601655359</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">366</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">856</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">366</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">114</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H28N2O6</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="-5.619257"
                                 y3="-0.347194"
                                 z3="-1.148784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.636888"
                                 y3="-0.093086"
                                 z3="-2.357982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.197904"
                                 y3="0.758317"
                                 z3="-0.387029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.395297"
                                 y3="1.672025"
                                 z3="1.80899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.116652"
                                 y3="-0.918478"
                                 z3="-1.078325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.477786"
                                 y3="-1.294353"
                                 z3="0.703333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.20715"
                                 y3="0.229545"
                                 z3="-0.007721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.804337"
                                 y3="-0.511344"
                                 z3="-0.064104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.633456"
                                 y3="-1.743757"
                                 z3="0.652805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.096113"
                                 y3="-1.916188"
                                 z3="2.097524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.57921"
                                 y3="-0.278873"
                                 z3="0.1123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.949908"
                                 y3="-1.146085"
                                 z3="3.133288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.034839"
                                 y3="-3.423978"
                                 z3="2.442141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.242046"
                                 y3="-0.212611"
                                 z3="-1.267084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.707005"
                                 y3="1.174276"
                                 z3="0.858026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.292573"
                                 y3="1.681984"
                                 z3="0.622108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.853674"
                                 y3="0.945925"
                                 z3="0.222748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.141861"
                                 y3="1.540275"
                                 z3="0.114425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.087635"
                                 y3="3.049619"
                                 z3="0.936472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.311358"
                                 y3="2.924787"
                                 z3="0.380036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.17409"
                                 y3="3.656596"
                                 z3="0.802142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.409392"
                                 y3="-0.333996"
                                 z3="-2.423333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.658597"
                                 y3="3.589525"
                                 z3="0.187843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.20627"
                                 y3="0.27799"
                                 z3="0.634638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.751094"
                                 y3="1.102085"
                                 z3="-2.827089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.15578"
                                 y3="-0.656781"
                                 z3="-0.069712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.727837"
                                 y3="-1.959182"
                                 z3="-0.436221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.477368"
                                 y3="-0.249241"
                                 z3="-0.376077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.610262"
                                 y3="-2.835869"
                                 z3="-1.102651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.364106"
                                 y3="-1.128331"
                                 z3="-1.038368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.930608"
                                 y3="-2.423369"
                                 z3="-1.403624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.688618"
                                 y3="-2.078116"
                                 z3="0.614034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.054263"
                                 y3="-2.390688"
                                 z3="-0.036946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.062159"
                                 y3="-1.515084"
                                 z3="2.133397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.123379"
                                 y3="0.386213"
                                 z3="0.805128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.584896"
                                 y3="-1.344745"
                                 z3="4.158069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.900271"
                                 y3="-0.054786"
                                 z3="2.97281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.009199"
                                 y3="-1.466359"
                                 z3="3.084548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.626776"
                                 y3="-3.578261"
                                 z3="3.457941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.045899"
                                 y3="-3.875031"
                                 z3="2.413434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.393949"
                                 y3="-3.977322"
                                 z3="1.730437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.662489"
                                 y3="-0.062714"
                                 z3="-0.829385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.950396"
                                 y3="3.614885"
                                 z3="1.29976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.282498"
                                 y3="4.725046"
                                 z3="1.019909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.306765"
                                 y3="-0.922517"
                                 z3="-2.174878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.819593"
                                 y3="-0.843799"
                                 z3="-3.205154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.264801"
                                 y3="3.552908"
                                 z3="1.113927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.53572"
                                 y3="4.652396"
                                 z3="-0.080537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.231627"
                                 y3="3.085617"
                                 z3="-0.608906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.735314"
                                 y3="1.155204"
                                 z3="1.052024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.636501"
                                 y3="-0.23237"
                                 z3="1.432325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.837287"
                                 y3="1.666973"
                                 z3="-3.076095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.285319"
                                 y3="1.623596"
                                 z3="-2.014465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.403813"
                                 y3="1.091693"
                                 z3="-3.719723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.703963"
                                 y3="-2.27342"
                                 z3="-0.202837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.812316"
                                 y3="0.758126"
                                 z3="-0.09852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.272656"
                                 y3="-3.839077"
                                 z3="-1.385325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="8.385293"
                                 y3="-0.805664"
                                 z3="-1.269747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="7.615636"
                                 y3="-3.106766"
                                 z3="-1.918098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a42" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                           <bond atomRefs2="a31 a59" order="S"/>
                        </bondArray>
                        <formula concise="C23H28N2O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">400.25589999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H28N2O6/c1-5-30-23(27)19(13-15(2)3)24-22(26)18-12-11-16(4)21(20(18)25(28)29)31-14-17-9-7-6-8-10-17/h6-12,15,19,24H,5,13-14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,12,13,23,22,31,29,30,27,28,21,19,9,24,10,20,26,16,11,17,18,15,14,7,8,4,2,5,6,1,3/E:(2,3)(7,8)(9,10)(28,29)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1,29.1/rA:59OO1OO1O1O1NNCCCCCC3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s7s9;s10;s10;s1s2s11;s4s7;s15;s8s16;s3s17;s16;s18;s19s20;s1;s20;s3;s22;s24;s26;s26;s27;s28;s29s30;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s7;s19;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2266725 0.0645662 0.0603095</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= 29403 NPrTT= 150066 LenC2= 22304 LenP2D= 65426.</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= 366 RedAO= T EigKep= 3.78D-04 NBF= 366</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</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= 340 340 340 340 340 MxSgAt= 59 MxSgA2= 59.</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">-1451.40404966814</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.54453978040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140490112253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.60783430889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.936705471507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.94650312899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.661331179895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.07341360398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.126910474985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.91235556399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.161058039985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.22678315226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.685572411738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.22680557226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022420005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.13720011638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.089605455880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.71618367979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.421016436592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.10147805016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">9.614705629626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.53539501997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-12.433916969804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.04309842287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.492296597101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.97415373272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.931055309853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.74646701058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.227686722135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.99505718788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.248590177294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.18088565268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.185828464801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.18299967275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002114020066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.18548470453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002485031779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.18561229700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127592471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.18563245923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020162230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.18564293402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010474795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.18565153394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008599919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.18565219087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000656932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.18565237756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000186692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.18565239379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.18565239673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.18565239824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.18565239838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.18565239841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-1452.18565240</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">30</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.445218676981e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.469897010024e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.532232515109e+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=      425536 IEndB=      425536 NGot=   939524096 MDV=   939249523</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939249523 LenY=   939115126</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=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 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=111111111</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= 939523136 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 610000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 2.87D-14 1.00D-09 XBig12= 6.40D+02 8.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 2.87D-14 1.00D-09 XBig12= 5.44D+02 8.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 2.87D-14 1.00D-09 XBig12= 1.05D+00 9.51D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 2.87D-14 1.00D-09 XBig12= 6.21D-04 1.41D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 4 Test12= 2.87D-14 1.00D-09 XBig12= 8.93D-08 1.73D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 2.87D-14 1.00D-09 XBig12= 8.79D-12 2.15D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.87D-14 1.00D-09 XBig12= 3.39D-15 3.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 837 with 180 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 295.83 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">380.579 2.074 295.573 -13.295 23.955 211.331</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">627.949 8.927 551.327 -28.696 77.401 420.310</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">PT14026.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-20T13:00:56.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="114">-18.82155 -18.82134 -18.81073 -18.79340 -18.76692 -18.73867 -14.22772 -14.02993 -10.03312 -10.01407 -9.99002 -9.98500 -9.96160 -9.96086 -9.95525 -9.95337 -9.94547 -9.93134 -9.92863 -9.92020 -9.91318 -9.91185 -9.91138 -9.91098 -9.90935 -9.90735 -9.89965 -9.89770 -9.89679 -9.87589 -9.86759 -1.12898 -1.01313 -0.97478 -0.96742 -0.95311 -0.93639 -0.85265 -0.81951 -0.78260 -0.75738 -0.73766 -0.72521 -0.70973 -0.70345 -0.68184 -0.67857 -0.65568 -0.64966 -0.62196 -0.60428 -0.60356 -0.59047 -0.56123 -0.55571 -0.54995 -0.53801 -0.53225 -0.52423 -0.50091 -0.49689 -0.49457 -0.47979 -0.46906 -0.46449 -0.46142 -0.44385 -0.43755 -0.43309 -0.42748 -0.42526 -0.42080 -0.41894 -0.40661 -0.40246 -0.39851 -0.39531 -0.38329 -0.38130 -0.37855 -0.37510 -0.36777 -0.36662 -0.35892 -0.35672 -0.35425 -0.35358 -0.34338 -0.34109 -0.33881 -0.33199 -0.32893 -0.32598 -0.32491 -0.31772 -0.31035 -0.30432 -0.30012 -0.29940 -0.28684 -0.28175 -0.27698 -0.27491 -0.27347 -0.27218 -0.26093 -0.24746 -0.24289 -0.23635 -0.23513 -0.23024 -0.22497 -0.22183 -0.21115</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="252">-0.14832 -0.08311 -0.06518 -0.05099 -0.05057 -0.04134 -0.01097 0.03141 0.04463 0.05200 0.06855 0.07368 0.07834 0.08633 0.09048 0.09744 0.09910 0.10062 0.10597 0.10921 0.11696 0.12122 0.12502 0.12759 0.12837 0.13028 0.13110 0.13628 0.13973 0.13999 0.14336 0.15132 0.15393 0.15551 0.15915 0.16036 0.16330 0.16772 0.17029 0.17207 0.17370 0.18076 0.18435 0.18989 0.19209 0.19472 0.19965 0.20269 0.20459 0.21120 0.21419 0.21688 0.22034 0.22081 0.22496 0.23459 0.23569 0.24447 0.24829 0.25186 0.25664 0.26001 0.26556 0.26882 0.26987 0.27347 0.27763 0.27933 0.28011 0.28963 0.29162 0.29955 0.30049 0.30674 0.30986 0.31188 0.32085 0.32267 0.32864 0.33164 0.33454 0.33748 0.34226 0.34331 0.34993 0.35255 0.35438 0.35780 0.35984 0.36290 0.36428 0.37093 0.37891 0.38309 0.38905 0.39182 0.39705 0.39811 0.40535 0.40756 0.41343 0.41355 0.41839 0.42037 0.42425 0.43054 0.43268 0.44003 0.44517 0.45012 0.45518 0.46149 0.46875 0.47349 0.47728 0.48698 0.49497 0.49966 0.50393 0.50830 0.51425 0.52605 0.52798 0.54214 0.55208 0.56499 0.57027 0.58056 0.59125 0.60057 0.61062 0.61749 0.62391 0.62717 0.63774 0.64127 0.64968 0.65890 0.67427 0.68555 0.69061 0.69544 0.71239 0.72099 0.72233 0.73440 0.74030 0.75510 0.77311 0.77888 0.79038 0.79990 0.81890 0.82862 0.82916 0.83283 0.85737 0.86003 0.87483 0.88779 0.89499 0.89897 0.91085 0.91603 0.92321 0.92663 0.92845 0.93602 0.96246 0.97056 0.98016 0.98547 0.99714 0.99933 1.00364 1.00552 1.01173 1.03758 1.05445 1.05609 1.06768 1.07329 1.07623 1.07916 1.08782 1.09351 1.09810 1.10901 1.12143 1.12237 1.13056 1.13258 1.15197 1.16010 1.16568 1.17203 1.18320 1.19454 1.20347 1.20998 1.22641 1.26127 1.26737 1.27278 1.28870 1.30266 1.31653 1.31896 1.34561 1.36259 1.40677 1.42916 1.47121 1.49058 1.53177 1.62490 1.66650 1.68309 1.73785 1.75371 1.80417 22.26864 22.31550 22.41103 22.48537 22.52194 22.53351 22.54839 22.55147 22.55845 22.58489 22.60656 22.60901 22.62196 22.62989 22.65058 22.65852 22.66269 22.66647 22.67128 22.68538 22.68837 22.77378 22.77952 31.30958 31.51854 41.46168 41.50774 41.51110 41.54036 41.56869 41.57603</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="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O O O O O N N 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.259564 -0.235902 -0.281382 -0.281754 -0.191623 -0.177596 -0.408925 0.025947 -0.392991 0.010093 -0.178262 -0.735281 -0.725406 0.199276 0.132433 0.180251 0.133955 0.106957 -0.387339 0.350504 -0.379291 -0.257553 -0.815743 -0.454306 -0.662007 0.501107 -0.367129 -0.431051 -0.221972 -0.222975 -0.231293 0.219595 0.209722 0.213811 0.288366 0.209764 0.264791 0.198919 0.216515 0.204098 0.217712 0.365385 0.282681 0.243354 0.224797 0.236171 0.233893 0.235289 0.263280 0.209036 0.243515 0.251085 0.230159 0.218239 0.264141 0.227142 0.229781 0.227328 0.230250</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O O O N N 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="31">-0.259564 -0.235902 -0.281382 -0.281754 -0.191623 -0.177596 -0.043539 0.025947 0.036326 0.223904 0.110104 -0.061807 -0.087080 0.199276 0.132433 0.180251 0.133955 0.106957 -0.104658 0.350504 -0.135937 0.203416 -0.083281 -0.001754 0.037476 0.501107 -0.102988 -0.203909 0.007809 0.004353 -0.001043</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.81103060e-01 6.97367359e-01 -7.05031568e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.80579453e+02 2.07390943e+00 2.95572748e+02 -1.32953111e+01 2.39551754e+01 2.11330786e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.4411 -0.0003 -0.0002 0.0007 1.7805 3.7655 9.7694 14.7238 21.9572</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="171">9.3668 14.6845 21.8543 28.2202 32.3735 36.6764 43.5806 46.7473 52.3212 63.6720 73.4918 76.3459 87.0724 103.3109 103.4633 115.3102 135.2765 139.2104 154.5328 174.1060 190.8560 201.0321 208.0876 217.5381 222.7886 224.7055 236.2246 250.7400 277.3571 286.1758 302.1901 320.8607 330.6071 338.5861 361.7773 372.0291 390.6497 403.0572 404.1702 421.2026 424.8859 444.2250 463.4875 487.3226 521.9617 537.9537 563.0416 584.4597 616.8949 628.7979 644.5504 651.1062 675.9950 685.5259 698.6958 704.4532 711.0824 745.1688 750.7309 773.6650 777.4050 805.4357 817.4471 824.1804 832.5131 844.0371 848.7834 855.0848 858.1520 892.4379 921.9150 928.7244 930.7406 950.1315 958.8280 968.7761 971.2023 976.7588 981.6452 990.6465 991.0748 1000.7294 1011.5391 1015.6802 1026.4422 1047.5075 1079.7167 1089.4464 1095.8038 1125.4020 1130.3478 1145.1171 1157.3333 1159.4225 1170.6865 1173.3531 1176.5554 1188.1155 1188.3753 1199.2508 1229.2989 1231.7986 1241.2670 1257.8798 1264.7428 1276.1388 1278.8740 1304.0168 1317.0902 1327.1333 1332.5495 1336.9516 1338.0570 1356.8326 1363.3895 1375.1874 1380.9167 1382.8109 1388.2160 1392.6611 1397.0578 1398.0250 1443.0032 1453.4765 1457.6068 1461.7997 1463.4587 1467.7985 1473.2749 1473.5777 1474.5741 1481.0530 1483.8549 1485.7325 1486.3770 1497.8989 1517.5073 1551.9098 1583.4654 1596.2841 1603.7935 1616.5517 1634.2608 2966.7028 2969.3982 2973.0888 2977.2291 2979.2404 2994.6092 2994.6494 3031.5284 3039.3279 3057.7788 3058.6850 3060.3224 3063.5832 3066.0598 3072.1612 3079.2090 3089.9090 3095.5136 3099.9763 3117.2407 3121.6693 3127.6572 3137.8989 3138.2922 3150.0782 3165.1730 3174.0804 3441.6671</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="171">4.4808 5.0350 4.9624 3.7538 5.2653 4.6752 4.2045 3.4017 4.2094 3.5535 5.0066 5.9447 4.2334 4.6493 4.9359 4.3859 4.7884 3.8773 1.1010 2.6593 3.8745 2.4166 1.3114 2.0322 2.4364 6.4022 1.4915 3.3898 3.4031 3.5298 4.1794 3.3443 2.9896 3.3891 6.1465 4.0296 2.7476 3.3589 2.8877 3.4520 3.2944 3.8960 3.7123 3.6759 4.4134 5.5593 4.9683 4.8197 6.3243 5.3672 6.5879 2.3304 2.7189 3.2928 4.3067 1.9294 4.5323 5.8536 2.6588 3.1829 4.3502 2.5879 1.8098 2.9427 3.4703 3.4415 1.6913 1.7213 1.2778 5.7918 1.2968 2.4516 1.6147 1.9530 1.6184 1.6516 1.9638 1.7318 1.3891 6.1487 2.2186 1.3276 1.9497 2.6552 2.1849 1.5482 4.1459 1.5162 2.1874 2.2340 2.5855 3.4917 1.7040 2.4843 2.1076 1.0558 1.7884 1.0850 1.1198 2.1211 2.5478 1.3802 9.1533 2.5567 1.3800 1.8744 1.1216 1.3850 1.5093 1.2831 1.4243 1.4484 1.7892 1.3239 6.1788 3.7042 1.2164 4.2682 5.7889 1.2333 1.3327 1.2085 2.1911 1.0913 1.0941 1.2098 1.0447 1.0741 1.1193 1.1060 2.0166 1.0557 1.0520 1.3544 1.7069 1.0477 1.9716 5.5634 6.7036 6.1387 7.4056 6.1333 8.7794 1.0362 1.0439 1.0721 1.0623 1.0400 1.0388 1.0540 1.0595 1.0971 1.0879 1.0990 1.1073 1.0937 1.0985 1.0992 1.0993 1.0973 1.1033 1.1005 1.0874 1.1063 1.0867 1.0900 1.0917 1.0965 1.1016 1.0948 1.0795</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="171">0.0002 0.0006 0.0014 0.0018 0.0033 0.0037 0.0047 0.0044 0.0068 0.0085 0.0159 0.0204 0.0189 0.0292 0.0311 0.0344 0.0516 0.0443 0.0155 0.0475 0.0832 0.0575 0.0335 0.0567 0.0713 0.1905 0.0490 0.1256 0.1542 0.1703 0.2249 0.2029 0.1925 0.2289 0.4740 0.3286 0.2470 0.3215 0.2779 0.3608 0.3504 0.4530 0.4699 0.5143 0.7084 0.9479 0.9280 0.9700 1.4180 1.2503 1.6126 0.5821 0.7320 0.9117 1.2387 0.5641 1.3502 1.9151 0.8829 1.1225 1.5490 0.9891 0.7125 1.1777 1.4171 1.4445 0.7179 0.7415 0.5544 2.7178 0.6494 1.2459 0.8241 1.0388 0.8766 0.9133 1.0913 0.9735 0.7887 3.5552 1.2839 0.7833 1.1754 1.6138 1.3563 1.0009 2.8476 1.0603 1.5476 1.6671 1.9463 2.6977 1.3447 1.9676 1.7019 0.8565 1.4586 0.9024 0.9318 1.7973 2.2684 1.2339 8.3092 2.3834 1.3006 1.7985 1.0808 1.3876 1.5426 1.3315 1.4901 1.5254 1.8874 1.4360 6.7669 4.1273 1.3666 4.8086 6.5730 1.4093 1.5325 1.3917 2.6881 1.3583 1.3696 1.5231 1.3183 1.3634 1.4314 1.4149 2.5835 1.3643 1.3647 1.7615 2.2219 1.3850 2.6750 7.8944 9.9031 9.2161 11.2229 9.4433 13.8152 5.3732 5.4229 5.5833 5.5480 5.4387 5.4886 5.5691 5.7367 5.9709 5.9929 6.0576 6.1099 6.0479 6.0842 6.1122 6.1410 6.1727 6.2289 6.2309 6.2255 6.3517 6.2630 6.3235 6.3349 6.4105 6.5024 6.4987 7.5339</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="171">0.0846 0.6260 0.7878 0.3007 1.4351 0.4990 1.7921 0.7175 0.0659 1.2543 1.2497 7.3534 1.1067 1.0973 0.9815 2.6311 0.2958 2.4243 0.2269 0.8165 1.3755 0.2290 3.0853 1.1947 4.6186 0.3940 0.8419 6.4017 5.1752 5.7226 19.6422 13.8426 9.6138 4.0150 12.4610 4.2624 2.3707 0.5321 0.6905 1.9545 2.8783 1.6369 18.1409 9.3297 18.6580 1.4527 5.9817 2.9768 0.3319 2.4252 13.0506 41.0923 55.8227 78.1840 37.5919 30.2805 25.1544 44.4081 49.5132 27.1865 3.4563 3.3609 2.8966 1.9429 77.8909 38.0809 9.4664 12.4644 0.6994 62.1396 5.1097 5.0657 3.8003 17.8022 13.2142 1.8164 15.3986 13.4364 0.1921 0.1216 10.9469 0.1168 19.6999 66.2101 4.1497 8.8190 39.2910 6.6129 44.1845 150.7403 109.2562 28.7469 0.9151 134.5847 5.6506 0.0522 15.5532 5.8907 4.7920 29.3813 22.1374 4.4926 127.6270 36.1284 56.9107 89.3987 4.2570 67.9656 80.0716 4.5319 11.7596 0.2765 20.1024 3.3969 28.6502 133.8794 20.2666 127.6927 20.6287 21.9873 5.8133 25.6968 10.5382 20.5141 13.8491 14.4077 13.3711 18.9086 17.5443 3.3988 39.8383 3.4943 12.1657 11.1903 1.9607 21.1048 258.0662 106.0360 129.2204 0.7766 3.8425 0.2872 116.1096 27.1071 26.8875 20.2486 44.9775 16.4783 28.8438 26.8281 31.2948 10.3526 9.9793 7.2518 16.4611 13.0872 93.0221 47.2776 26.4103 34.2766 0.7073 9.7410 7.7835 31.0392 0.5516 13.4254 13.3647 30.0249 26.2081 3.0281 83.9898</array>
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                        z3="-2.545495"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.537405"
                        y3="-1.749988"
                        z3="-1.548516"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.51202"
                        y3="1.210975"
                        z3="-0.431655"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.0454"
                        y3="-2.571184"
                        z3="-3.382077"/>
                  <atom elementType="H"
                        id="a58"
                        x3="8.025308"
                        y3="0.387236"
                        z3="-2.254532"/>
                  <atom elementType="H"
                        id="a59"
                        x3="7.291785"
                        y3="-1.504094"
                        z3="-3.73528"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.25589999999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H28N2O6/c1-5-30-23(27)19(13-15(2)3)24-22(26)18-12-11-16(4)21(20(18)25(28)29)31-14-17-9-7-6-8-10-17/h6-12,15,19,24H,5,13-14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,12,13,23,22,31,29,30,27,28,21,19,9,24,10,20,26,16,11,17,18,15,14,7,8,4,2,5,6,1,3/E:(2,3)(7,8)(9,10)(28,29)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1,29.1/rA:59OO1OO1O1O1NNCCCCCC3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s7s9;s10;s10;s1s2s11;s4s7;s15;s8s16;s3s17;s16;s18;s19s20;s1;s20;s3;s22;s24;s26;s26;s27;s28;s29s30;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s7;s19;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
