<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000186050</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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>
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                        id="a1"
                        x3="-4.90854"
                        y3="0.27142"
                        z3="0.76762"/>
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                        id="a2"
                        x3="-3.10117"
                        y3="-2.42312"
                        z3="-0.5557"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.13915"
                        y3="2.65107"
                        z3="0.89744"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.12167"
                        y3="-3.91633"
                        z3="0.0162"/>
                  <atom elementType="O"
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                        x3="4.96291"
                        y3="1.42098"
                        z3="0.10507"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.2308"
                        y3="-1.42509"
                        z3="-0.05995"/>
                  <atom elementType="N"
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                        x3="0.41579"
                        y3="-1.77899"
                        z3="-0.41121"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.17561"
                        y3="2.39717"
                        z3="-0.72877"/>
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                        x3="-3.53529"
                        y3="0.54683"
                        z3="0.28302"/>
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                        x3="-2.47564"
                        y3="0.07566"
                        z3="1.27713"/>
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                        x3="-1.56559"
                        y3="-1.09316"
                        z3="0.85773"/>
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                        x3="-0.7094"
                        y3="-0.77007"
                        z3="-0.37767"/>
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                        x3="-0.01979"
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                        z3="-0.38285"/>
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                        z3="-0.25959"/>
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                        z3="-1.7459"/>
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                        z3="-0.0102"/>
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                        z3="-0.09079"/>
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                        y3="2.75081"
                        z3="0.65187"/>
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                        x3="6.44342"
                        y3="-0.65014"
                        z3="0.12426"/>
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                        x3="-3.06371"
                        y3="-0.26279"
                        z3="2.17964"/>
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                        id="a34"
                        x3="-0.87131"
                        y3="-1.25415"
                        z3="1.73442"/>
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                        id="a35"
                        x3="-1.32902"
                        y3="-0.9131"
                        z3="-1.30215"/>
                  <atom elementType="H"
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                        x3="-4.96026"
                        y3="-0.04857"
                        z3="-1.35431"/>
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                        x3="-2.83861"
                        y3="-2.76844"
                        z3="1.49387"/>
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                        id="a38"
                        x3="-1.01552"
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                        z3="2.67297"/>
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                        id="a39"
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                        z3="2.01515"/>
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                        x3="-4.31442"
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                        z3="-1.03482"/>
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                        x3="-3.83587"
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                        z3="0.57922"/>
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                        id="a42"
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                        y3="0.68551"
                        z3="-2.56628"/>
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                        z3="-1.7788"/>
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                        x3="-4.81533"
                        y3="-2.25034"
                        z3="0.65236"/>
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                        y3="-2.40527"
                        z3="-1.13895"/>
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                        z3="-2.88871"/>
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                        x3="-2.32124"
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                        z3="-2.12257"/>
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                        z3="-0.0189"/>
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                        x3="3.10881"
                        y3="-2.72675"
                        z3="-0.27463"/>
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                        id="a52"
                        x3="-2.71114"
                        y3="4.30272"
                        z3="-1.67133"/>
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                        id="a53"
                        x3="-1.02755"
                        y3="4.14028"
                        z3="-1.06852"/>
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                        id="a54"
                        x3="-2.34628"
                        y3="4.36123"
                        z3="0.08073"/>
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                        id="a55"
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                        y3="2.70997"
                        z3="1.60819"/>
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                        id="a56"
                        x3="4.26053"
                        y3="3.38434"
                        z3="-0.07038"/>
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                        id="a57"
                        x3="5.82091"
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                        x3="7.21275"
                        y3="-1.42944"
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                        id="a59"
                        x3="6.42061"
                        y3="-0.1440"
                        z3="1.0940"/>
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                        id="a60"
                        x3="6.55592"
                        y3="0.07196"
                        z3="-0.69259"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
               </bondArray>
               <formula concise="C 24 H 28 N 2 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">412.26659999999964</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/C24H28N2O6/c1-25-5-4-23-12-6-15(29-2)16(30-3)8-14(12)26-20(28)9-17-21(22(23)26)13(7-18(23)27)24(11-25)19(32-24)10-31-17/h6,8,13,17,19,21-22H,4-5,7,9-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,31,32,19,24,26,16,27,22,20,17,21,10,23,29,30,15,18,14,25,11,12,13,9,8,7,3,4,5,6,2,1/CRV:6.3,8.3,12.3,14.3,15.3,16.3,18.3,20.3,27.1,28.1/rA:60OOO1O1OONNCCCCCCCCCC3CCC3CC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s10;s7s11;s12;s1s9;s2s11;s10;s8s9;s3s13s16;s13;s2s14;s13;s15;s7s21;s8s19;s4s7s22;s21;s23;s8;s5s26;s6s27s29;s5;s6;s10;s11;s12;s14;s15;s16;s16;s17;s17;s19;s19;s20;s20;s22;s22;s24;s24;s26;s27;s28;s28;s28;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24170.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=000186050.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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>
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                     <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">000186050</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 16 16 16 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 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="60">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 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="60">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 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="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">1 1 2 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 19 19 19 20 20 21 21 22 22 22 23 24 24 26 26 27 27 28 28 28 29 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">9 14 15 20 18 25 29 31 30 32 12 23 25 17 24 28 10 14 17 11 16 33 12 15 34 13 35 18 19 21 20 36 22 37 18 38 39 40 41 24 42 43 44 45 23 26 25 46 47 27 48 49 29 50 30 51 52 53 54 30 55 56 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="66">1.4821 1.4615 1.4501 1.4306 1.2165 1.2155 1.3905 1.449 1.3707 1.4508 1.5116 1.4324 1.4117 1.4874 1.4967 1.4908 1.5275 1.5186 1.5323 1.5395 1.5366 1.1291 1.5374 1.5408 1.1298 1.5651 1.1221 1.546 1.5472 1.5154 1.5119 1.0981 1.5371 1.1116 1.5203 1.1115 1.1115 1.1135 1.1188 1.5373 1.1068 1.1105 1.1076 1.1097 1.4175 1.3875 1.5151 1.1222 1.1111 1.389 1.1095 1.1116 1.4014 1.0925 1.4091 1.0944 1.0982 1.1064 1.1027 1.4212 1.0938 1.094 1.0963 1.0957 1.0941 1.096</array>
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                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="127">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 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">15 29 30 12 12 23 17 17 24 1 1 10 10 14 9 9 9 11 11 16 10 10 10 12 12 15 7 7 7 11 11 13 12 12 12 18 18 19 1 1 9 9 20 2 2 2 11 11 22 10 10 10 18 18 38 8 8 8 9 9 40 3 3 13 13 13 13 24 24 42 2 2 2 14 14 44 13 13 23 15 15 15 25 25 46 7 7 21 8 8 8 19 19 48 4 4 7 21 21 29 23 23 30 8 8 8 52 52 53 5 5 26 6 6 27 5 5 5 55 55 56 6 6 6 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">2 5 6 7 7 7 8 8 8 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 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">20 31 32 23 25 25 24 28 28 10 17 14 17 17 11 16 33 16 33 33 12 15 34 15 34 34 11 13 35 13 35 35 18 19 21 19 21 21 20 36 20 36 36 11 22 37 22 37 37 18 38 39 38 39 39 9 40 41 40 41 41 13 16 16 24 42 43 42 43 43 14 44 45 44 45 45 23 26 26 25 46 47 46 47 47 21 27 27 19 48 49 48 49 49 7 22 22 29 50 50 30 51 51 52 53 54 53 54 54 26 30 30 27 29 29 55 56 57 56 57 57 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="127">115.2723 116.3856 118.4025 109.3437 121.1715 124.5935 113.4169 111.4034 112.0341 111.8804 107.2434 122.7471 120.918 115.1125 117.8377 113.1968 104.5577 105.8832 107.3402 107.5004 112.8643 117.165 105.0722 107.5085 108.1339 105.5083 106.9836 105.7301 107.9196 115.8927 109.1313 110.7937 115.8387 109.9742 103.3644 108.0574 110.2692 109.1592 114.1361 113.2283 125.0264 117.7699 113.9527 111.6351 101.0384 109.0112 112.4802 110.899 111.3658 115.5424 110.012 110.7856 107.5355 108.0774 104.2335 112.3861 113.2102 108.7123 109.918 107.0765 105.0878 119.622 119.3466 120.5724 111.7383 109.9884 108.4529 110.3818 110.1231 105.9765 111.4359 111.3597 102.0181 111.0109 111.4933 109.1921 111.1546 128.5716 120.2545 117.9175 107.9949 110.4849 107.4198 107.831 104.3126 109.8656 128.1287 122.0032 106.2171 113.3261 110.8572 110.2371 110.0724 106.1685 121.2178 121.961 116.7831 118.807 119.4837 121.7002 117.6801 121.875 120.4417 114.8799 108.1062 109.6063 109.0743 108.8911 105.9028 123.5327 115.7533 120.684 111.9954 127.4411 120.5615 110.8241 109.9672 101.8118 111.5552 111.27 111.0184 101.6925 110.0111 110.0634 111.9372 111.7985 110.9725</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="199">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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="199">20 20 20 15 15 15 31 31 29 29 29 32 32 30 30 30 23 23 23 25 25 25 12 12 25 25 12 12 23 23 24 24 24 28 28 28 17 17 17 28 28 28 17 17 17 24 24 24 1 1 1 14 14 14 17 17 17 10 10 17 17 1 1 1 10 10 10 14 14 14 9 9 9 16 16 16 33 33 33 9 9 9 11 11 11 33 33 33 10 10 10 15 15 15 34 34 34 10 10 10 12 12 12 34 34 34 7 7 7 11 11 11 35 35 35 12 12 19 19 21 21 12 12 12 18 18 18 21 21 21 12 12 18 18 19 19 1 1 1 9 9 9 36 36 36 2 2 2 11 11 11 37 37 37 10 10 38 38 39 39 13 13 13 42 42 42 43 43 43 13 13 26 26 13 13 23 23 15 15 46 46 47 47 7 7 21 21 21 21 50 50 23 23 51 51 5 5 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="199">2 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 11 11 11 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 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="199">15 15 15 20 20 20 29 29 31 31 31 30 30 32 32 32 12 12 12 12 12 12 23 23 23 23 25 25 25 25 17 17 17 17 17 17 24 24 24 24 24 24 28 28 28 28 28 28 10 10 10 10 10 10 10 10 10 14 14 14 14 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 23 23 23 23 26 26 26 26 25 25 25 25 25 25 27 27 27 27 29 29 29 29 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="199">11 22 37 14 44 45 26 30 55 56 57 27 29 58 59 60 11 13 35 11 13 35 21 27 21 27 4 22 4 22 9 40 41 9 40 41 19 48 49 19 48 49 52 53 54 52 53 54 11 16 33 11 16 33 11 16 33 20 36 20 36 8 40 41 8 40 41 8 40 41 12 15 34 12 15 34 12 15 34 18 38 39 18 38 39 18 38 39 7 13 35 7 13 35 7 13 35 2 22 37 2 22 37 2 22 37 18 19 21 18 19 21 18 19 21 3 16 3 16 3 16 24 42 43 24 42 43 24 42 43 23 26 23 26 23 26 2 44 45 2 44 45 2 44 45 25 46 47 25 46 47 25 46 47 3 13 3 13 3 13 8 48 49 8 48 49 8 48 49 7 27 7 27 29 50 29 50 4 7 4 7 4 7 30 51 30 51 5 30 5 30 6 29 6 29 6 27 6 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="199">-83.7035 156.5297 39.1544 86.3295 -38.222 -154.5908 23.0887 -158.8979 52.9046 -70.9027 171.3325 -178.0076 2.5093 -178.9767 62.247 -60.3371 -118.1034 5.9792 124.5797 38.1904 162.273 -79.1265 -2.0979 177.3318 -157.397 22.0327 -174.729 7.4738 -22.1693 160.0336 69.0453 -56.2301 -172.6071 -163.4468 71.2778 -45.0992 -137.8106 101.01 -18.2522 95.0108 -26.1686 -145.4308 -66.7566 171.1955 56.2034 61.4958 -60.5521 -175.5442 113.08 -122.6554 -5.9567 47.6236 171.8882 -71.413 -119.1222 5.1424 121.8411 -2.5759 -160.9135 164.878 6.5403 177.6606 -55.2837 58.3533 47.8142 174.8699 -71.4931 -119.8898 7.1659 120.8029 61.9704 -63.7177 179.5753 -65.864 168.4479 51.7409 179.5299 53.8418 -62.8652 -76.4161 161.6162 46.8993 54.1361 -67.8316 177.4515 168.6322 46.6646 -68.0524 162.2404 44.6365 -81.2424 -67.0231 175.3731 49.4941 46.4511 -71.1528 162.9683 67.4187 -179.8103 -54.3556 -60.8844 51.8867 177.3413 -176.1126 -63.3415 62.1131 -127.9391 109.2102 -7.2304 -9.6419 -132.4925 111.0669 115.389 -7.4616 -123.9022 170.8851 -1.2913 -65.2605 122.5631 53.9741 -118.2023 66.7139 -56.2427 -171.7189 -60.6054 176.438 60.9618 179.4594 56.5028 -58.9734 6.3758 -175.2444 130.7975 -50.8227 -110.64 67.7398 -120.3916 4.3555 126.3414 -51.6694 73.0777 -164.9364 107.39 -127.8629 -5.8771 112.5551 -9.3378 -122.8423 -6.6056 -128.4986 117.997 -131.8056 106.3014 -7.2031 165.322 -22.4803 -71.3952 100.8025 40.5912 -147.2111 50.0869 173.2297 -69.9826 172.8195 -64.0377 52.75 -70.5107 52.6321 169.4198 -2.9116 177.6174 178.5547 -0.9162 -177.8836 3.1934 0.3672 -178.5558 157.8567 -24.3638 -79.957 97.8226 31.9496 -150.2709 -178.8668 0.4804 0.5006 179.8478 178.4664 0.547 -2.6356 179.4451 -179.0994 0.4239 1.5436 -178.933 0.4079 -179.0355 178.4823 -0.9611</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                     </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">360</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 30876 NPrTT= 157836 LenC2= 26273 LenP2D= 80639.</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= 376 RedAO= T EigKep= 2.02D-04 NBF= 376</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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 28 out of a maximum of 360</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="174">0.00099 0.00295 0.00432 0.00494 0.00534 0.00572 0.00719 0.00749 0.00841 0.01085 0.01207 0.01353 0.01390 0.01482 0.01659 0.01724 0.01777 0.01916 0.01959 0.01981 0.02014 0.02093 0.02141 0.02150 0.02168 0.02313 0.02479 0.02615 0.02646 0.02735 0.03028 0.03399 0.03640 0.03760 0.03841 0.04176 0.04324 0.04340 0.04514 0.04663 0.04769 0.05069 0.05323 0.05341 0.05403 0.05488 0.05709 0.05851 0.05894 0.06112 0.06307 0.06600 0.06951 0.07128 0.07204 0.07404 0.07773 0.07839 0.08646 0.08822 0.09063 0.09645 0.09758 0.09874 0.09947 0.10097 0.10167 0.10518 0.10585 0.10791 0.11157 0.11692 0.11787 0.12155 0.12203 0.13466 0.13590 0.14370 0.15060 0.15204 0.15799 0.15897 0.15951 0.15981 0.16000 0.16010 0.16081 0.16090 0.16151 0.16199 0.16289 0.16540 0.17063 0.17425 0.18707 0.19273 0.19976 0.20703 0.22315 0.23047 0.23419 0.23579 0.24136 0.24234 0.24688 0.24761 0.25022 0.25283 0.25502 0.25744 0.26096 0.26749 0.27081 0.27379 0.27585 0.27740 0.28527 0.28879 0.28969 0.29247 0.29904 0.30145 0.30450 0.30538 0.30633 0.30706 0.30975 0.31272 0.31372 0.31647 0.31893 0.32338 0.32429 0.32448 0.32467 0.32481 0.32539 0.32587 0.32623 0.32685 0.32856 0.32937 0.32987 0.33107 0.33359 0.33602 0.33753 0.33898 0.33988 0.34094 0.34175 0.34305 0.34340 0.34362 0.34383 0.34600 0.34704 0.36638 0.37405 0.37718 0.38651 0.38821 0.39085 0.40790 0.41063 0.42281 0.44795 0.46463 0.48089 0.48660 0.50722 0.76469 0.86024 0.97268</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.40722882D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00125951 0.00000131 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000116 0.00000036 0.00000036</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="392">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 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 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="392">2.90000 2.85353 2.80073 2.77159 2.40721 2.40040 2.66214 2.76777 2.65749 2.79202 2.83943 2.69355 2.62373 2.78110 2.80094 2.78959 2.92518 2.84591 2.90561 2.94742 2.93273 2.09673 2.91572 2.93160 2.10218 2.97294 2.09305 2.96906 2.95126 2.89715 2.87543 2.07921 2.94050 2.10188 2.90540 2.09812 2.08770 2.10679 2.09048 2.91300 2.09078 2.08878 2.09653 2.08491 2.66786 2.65506 2.89721 2.09331 2.08143 2.66362 2.10054 2.08858 2.67645 2.06448 2.66933 2.06071 2.10140 2.08127 2.08502 2.70845 2.09219 2.09242 2.07899 2.08020 2.09293 2.08297 1.98689 2.04363 2.05253 1.92644 2.11153 2.21687 2.04567 1.98145 1.99633 1.98648 1.85964 2.12096 2.08857 2.04399 2.07913 1.97244 1.81963 1.84722 1.85636 1.87751 2.00423 2.07401 1.80716 1.87863 1.84928 1.82717 1.86118 1.84204 1.89537 2.05442 1.88627 1.91852 2.01514 1.92033 1.79536 1.87481 1.94152 1.91546 2.01808 1.97255 2.13878 2.03066 2.02280 1.98498 1.81652 1.88400 1.95294 1.89449 1.92923 2.01412 1.89047 1.96072 1.86702 1.87525 1.84694 2.00684 1.96395 1.87149 1.89443 1.86468 1.85350 2.06984 2.08588 2.09237 1.91244 1.92210 1.88954 1.93697 1.92864 1.87329 1.95939 1.93444 1.84070 1.90322 1.92493 1.89986 1.93794 2.24420 2.09988 2.05435 1.85388 1.94661 1.88288 1.85770 1.85889 1.91696 2.24584 2.12013 1.89210 1.94734 1.89594 1.93469 1.92660 1.86702 2.14910 2.12592 2.00783 2.08150 2.07441 2.12696 2.06850 2.12400 2.09065 1.95708 1.91378 1.91296 1.90735 1.90919 1.86098 2.15698 2.03045 2.09560 2.02791 2.15209 2.10071 1.94496 1.93915 1.83521 1.91041 1.91751 1.91540 1.82928 1.92515 1.93879 1.91553 1.93164 1.92163 -1.32313 2.83040 0.78005 1.56902 -0.56405 -2.61740 -0.02212 3.10011 1.08158 -1.05393 -3.12499 -2.22919 0.98796 3.09166 1.03096 -1.10480 -2.13957 0.05836 2.11476 0.76547 2.96340 -1.26338 0.00596 3.12354 -2.88126 0.23632 -3.04942 0.11948 -0.18656 2.98233 1.18184 -0.99920 -3.03094 -2.71207 1.39007 -0.64167 -2.42521 1.72270 -0.33124 1.47493 -0.66035 -2.71429 -1.10312 3.05797 1.02073 1.30799 -0.81410 -2.85135 2.08025 -2.01822 0.01529 0.89842 3.08314 -1.16654 -1.97639 0.20832 2.24184 -0.04659 -2.72411 2.83472 0.15720 3.05991 -1.00637 0.98570 0.77615 2.99306 -1.29805 -2.11021 0.10670 2.09877 1.17603 -1.08391 -3.09956 -1.06764 2.95561 0.93996 -3.06130 0.96195 -1.05370 -1.31833 2.87326 0.83956 0.98689 -1.10472 -3.13842 2.96592 0.87432 -1.15938 2.73275 0.66948 -1.51551 -1.19759 3.02232 0.83733 0.74968 -1.31359 2.78461 1.02776 3.08001 -1.06950 -1.28820 0.76404 2.89772 3.03272 -1.19823 0.93545 -2.21118 1.94682 -0.09314 -0.13774 -2.26293 1.98030 2.03123 -0.09396 -2.13392 2.92652 0.06769 -1.20723 2.21713 0.88934 -1.96949 1.18659 -0.94878 -2.99201 -1.02008 3.12774 1.08450 -3.13312 1.01470 -1.02854 0.10244 -3.09179 2.26987 -0.92437 -1.94098 1.14797 -2.25985 -0.10914 1.97619 -1.02357 1.12714 -3.07072 1.65588 -2.47661 -0.39128 2.25452 0.14395 -1.87454 0.10381 -2.00675 2.25794 -2.00988 2.16274 0.14425 2.90109 -0.52587 -1.27768 1.57854 0.69887 -2.72809 0.86796 3.01093 -1.20675 2.99444 -1.14578 0.91973 -1.21270 0.93027 2.99577 -0.07156 3.09202 3.11770 -0.00191 -3.07565 0.09241 0.00902 -3.10610 2.58605 -0.58244 -1.60167 1.51302 0.38771 -2.78079 -3.11785 0.01540 -0.00274 3.13050 3.11007 -0.01147 -0.05882 3.10283 -3.06819 0.00023 0.08159 -3.13318 -0.05304 -3.11605 3.06991 0.00690</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">0.000156 0.000015 0.008861 0.001260</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">-2.078515e-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="66">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">1 1 2 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 19 19 19 20 20 21 21 22 22 22 23 24 24 26 26 27 27 28 28 28 29 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">9 14 15 20 18 25 29 31 30 32 12 23 25 17 24 28 10 14 17 11 16 33 12 15 34 13 35 18 19 21 20 36 22 37 18 38 39 40 41 24 42 43 44 45 23 26 25 46 47 27 48 49 29 50 30 51 52 53 54 30 55 56 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="66">1.5346 1.51 1.4821 1.4667 1.2739 1.2702 1.4088 1.4646 1.4063 1.4774 1.5026 1.4255 1.3884 1.4717 1.4822 1.4762 1.5479 1.506 1.5376 1.5597 1.5519 1.1096 1.5429 1.5513 1.1124 1.5732 1.1076 1.5712 1.5617 1.533 1.5216 1.1003 1.556 1.1123 1.5375 1.1103 1.1048 1.1149 1.1062 1.5415 1.1064 1.1053 1.1094 1.1033 1.4118 1.405 1.5332 1.1077 1.1015 1.4095 1.1116 1.1052 1.4163 1.0925 1.4126 1.0905 1.112 1.1014 1.1033 1.4332 1.1071 1.1073 1.1002 1.1008 1.1076 1.1022</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="127">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 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">15 29 30 12 12 23 17 17 24 1 1 10 10 14 9 9 9 11 11 16 10 10 10 12 12 15 7 7 7 11 11 13 12 12 12 18 18 19 1 1 9 9 20 2 2 2 11 11 22 10 10 10 18 18 38 8 8 8 9 9 40 3 3 13 13 13 13 24 24 42 2 2 2 14 14 44 13 13 23 15 15 15 25 25 46 7 7 21 8 8 8 19 19 48 4 4 7 21 21 29 23 23 30 8 8 8 52 52 53 5 5 26 6 6 27 5 5 5 55 55 56 6 6 6 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">2 5 6 7 7 7 8 8 8 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 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">20 31 32 23 25 25 24 28 28 10 17 14 17 17 11 16 33 16 33 33 12 15 34 15 34 34 11 13 35 13 35 35 18 19 21 19 21 21 20 36 20 36 36 11 22 37 22 37 37 18 38 39 38 39 39 9 40 41 40 41 41 13 16 16 24 42 43 42 43 43 14 44 45 44 45 45 23 26 26 25 46 47 46 47 47 21 27 27 19 48 49 48 49 49 7 22 22 29 50 50 30 51 51 52 53 54 53 54 54 26 30 30 27 29 29 55 56 57 56 57 57 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="127">113.8353 117.0917 117.6267 110.3738 120.9886 126.9991 117.2009 113.5405 114.3738 113.8202 106.5467 121.536 119.6629 117.1015 119.1228 113.0122 104.2586 105.8369 106.3585 107.5792 114.8291 118.8196 103.5468 107.6388 105.9653 104.6965 106.6442 105.5414 108.5947 117.7 108.0747 109.9284 115.4612 110.03 102.8676 107.4131 111.2466 109.7406 115.6218 113.0212 122.5435 116.3524 115.8959 113.7129 104.091 107.943 111.8977 108.5527 110.5352 115.3913 108.3173 112.3473 106.9692 107.4473 105.8243 114.9794 112.5257 107.2318 108.5376 106.8415 106.2019 118.5856 119.5152 119.8851 109.576 110.1256 108.2656 110.977 110.5036 107.333 112.2692 110.8318 105.4607 109.0432 110.292 108.8584 111.037 128.582 120.3125 117.7093 106.2306 111.5335 107.8858 106.4171 106.508 109.8315 128.6799 121.4746 108.4125 111.567 108.6276 110.8525 110.386 106.9756 123.1271 121.7899 115.0639 119.2627 118.856 121.8633 118.5191 121.7013 119.7778 112.1327 109.6488 109.6039 109.2902 109.3833 106.6275 123.5772 116.3437 120.0699 116.1678 123.3309 120.3582 111.4402 111.1032 105.1476 109.4598 109.8619 109.7482 104.81 110.3017 111.0947 109.7477 110.6809 110.0914</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="198">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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="198">20 20 20 15 15 15 31 31 29 29 29 32 32 30 30 30 23 23 23 25 25 25 12 12 25 25 12 12 23 23 24 24 24 28 28 28 17 17 17 28 28 28 17 17 17 24 24 24 1 1 1 14 14 14 17 17 17 10 10 17 17 1 1 1 10 10 10 14 14 14 9 9 9 16 16 16 33 33 33 9 9 9 11 11 11 33 33 33 10 10 10 15 15 15 34 34 34 10 10 10 12 12 12 34 34 34 7 7 7 11 11 11 35 35 35 12 12 19 19 21 21 12 12 12 18 18 18 21 21 21 12 12 18 18 19 19 1 1 1 9 9 9 36 36 36 2 2 2 11 11 11 37 37 37 10 10 38 38 39 39 13 13 13 42 42 42 43 43 43 13 13 26 26 13 13 23 23 15 15 46 46 47 47 7 7 21 21 21 21 50 50 23 23 51 51 5 5 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="198">2 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 11 11 11 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 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="198">15 15 15 20 20 20 29 29 31 31 31 30 30 32 32 32 12 12 12 12 12 12 23 23 23 23 25 25 25 25 17 17 17 17 17 17 24 24 24 24 24 24 28 28 28 28 28 28 10 10 10 10 10 10 10 10 10 14 14 14 14 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 23 23 23 23 26 26 26 26 25 25 25 25 25 25 27 27 27 27 29 29 29 29 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="198">11 22 37 14 44 45 26 30 55 56 57 27 29 58 59 60 11 13 35 11 13 35 21 27 21 27 4 22 4 22 9 40 41 9 40 41 19 48 49 19 48 49 52 53 54 52 53 54 11 16 33 11 16 33 11 16 33 20 36 20 36 8 40 41 8 40 41 8 40 41 12 15 34 12 15 34 12 15 34 18 38 39 18 38 39 18 38 39 7 13 35 7 13 35 7 13 35 2 22 37 2 22 37 2 22 37 18 19 21 18 19 21 18 19 21 3 16 3 16 3 16 24 42 43 24 42 43 24 42 43 23 26 23 26 23 26 2 44 45 2 44 45 2 44 45 25 46 47 25 46 47 25 46 47 3 13 3 13 3 13 8 48 49 8 48 49 8 48 49 7 27 7 27 29 50 29 50 4 7 4 7 4 7 30 51 30 51 5 30 5 30 6 29 6 29 6 27 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="198">-75.8592 162.1194 44.6395 89.8929 -32.3191 -149.9688 -1.3373 177.5564 62.0306 -60.327 -178.9922 -127.738 56.6056 177.0806 59.0171 -63.3465 -122.5735 3.3512 121.1798 43.8094 169.7341 -72.4373 0.3481 178.9779 -165.0138 13.616 -174.726 6.8406 -10.7683 170.7983 67.7117 -57.2422 -173.6591 -155.3996 79.6465 -36.7704 -138.9422 98.7142 -18.9657 84.5178 -37.8257 -155.5057 -63.3715 175.0342 58.3097 74.7684 -46.8259 -163.5504 119.1724 -115.6564 0.8631 51.4538 176.625 -66.8555 -113.2599 11.9114 128.4308 -2.6645 -156.0809 162.4227 9.0062 175.3402 -57.6483 56.4929 44.4916 171.5031 -74.3557 -120.8875 6.124 120.2652 67.3506 -62.1172 -177.6113 -61.199 169.3332 53.8392 -175.4321 55.1001 -60.394 -75.5246 164.6445 48.1148 56.5505 -63.2805 -179.8102 169.9395 50.1085 -66.4212 156.6057 38.3892 -86.8008 -68.6076 173.176 47.9859 42.9762 -75.2402 159.5697 58.9454 176.5356 -61.2096 -73.7315 43.8587 166.1135 173.8244 -68.5854 53.6694 -126.7174 111.5217 -5.3534 -7.9152 -129.6761 113.4488 116.354 -5.4069 -122.2821 167.6734 3.887 -69.1712 127.0424 50.9443 -112.8421 67.9964 -54.3462 -171.4164 -58.4375 179.22 62.1498 -179.505 58.1524 -58.9178 5.8912 -177.155 130.0821 -52.9642 -111.1896 65.7642 -129.4511 -6.2291 113.2561 -58.6196 64.6024 -175.9125 94.9085 -141.8694 -22.3843 129.0256 8.0816 -107.5775 5.8115 -115.1324 129.2084 -115.3031 123.7529 8.0938 166.2354 -30.1291 -73.197 90.4386 40.0536 -156.3108 49.7203 172.498 -69.1518 171.5537 -65.6685 52.6817 -69.4976 53.2802 171.6304 -4.1182 177.136 178.64 -0.1058 -176.1848 5.3271 0.5215 -177.9666 148.2756 -33.2679 -91.6423 86.8142 22.3339 -159.2097 -178.6488 0.8543 -0.1602 179.3429 178.1838 -0.6706 -3.3754 177.7703 -175.7874 0.007 4.6996 -179.5059 -3.0433 -178.5251 175.8915</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="198">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.908535"
                                 y3="0.271417"
                                 z3="0.767622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.101172"
                                 y3="-2.423121"
                                 z3="-0.555701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.139147"
                                 y3="2.651066"
                                 z3="0.897441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.121673"
                                 y3="-3.916326"
                                 z3="0.016203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.96291"
                                 y3="1.420981"
                                 z3="0.105071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.230797"
                                 y3="-1.425092"
                                 z3="-0.059946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.415791"
                                 y3="-1.778985"
                                 z3="-0.411205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.175614"
                                 y3="2.39717"
                                 z3="-0.728768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.535288"
                                 y3="0.546834"
                                 z3="0.283017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.475635"
                                 y3="0.07566"
                                 z3="1.277128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.565589"
                                 y3="-1.093157"
                                 z3="0.857729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.709397"
                                 y3="-0.770073"
                                 z3="-0.377667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.019788"
                                 y3="0.634937"
                                 z3="-0.382854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.461951"
                                 y3="-0.410765"
                                 z3="-0.445251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.240099"
                                 y3="-2.456265"
                                 z3="0.610648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.532867"
                                 y3="1.1994"
                                 z3="1.734769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.523953"
                                 y3="1.979758"
                                 z3="-0.259588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.465393"
                                 y3="1.608361"
                                 z3="0.732478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.247862"
                                 y3="1.330606"
                                 z3="-1.745903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.419771"
                                 y3="-1.917507"
                                 z3="-0.327209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.451406"
                                 y3="0.303592"
                                 z3="-0.233584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.234093"
                                 y3="-3.544493"
                                 z3="0.202929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.66931"
                                 y3="-1.095783"
                                 z3="-0.294013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.728293"
                                 y3="1.682068"
                                 z3="-1.9651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.200272"
                                 y3="-3.126224"
                                 z3="-0.048587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.523378"
                                 y3="1.172364"
                                 z3="-0.087888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.943165"
                                 y3="-1.645857"
                                 z3="-0.230235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.084896"
                                 y3="3.878015"
                                 z3="-0.875402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.817663"
                                 y3="0.64076"
                                 z3="-0.010196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.031614"
                                 y3="-0.761933"
                                 z3="-0.090793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.783769"
                                 y3="2.750811"
                                 z3="0.651869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.443424"
                                 y3="-0.650138"
                                 z3="0.124262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.06371"
                                 y3="-0.26279"
                                 z3="2.179636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.871305"
                                 y3="-1.254148"
                                 z3="1.734419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.329021"
                                 y3="-0.913101"
                                 z3="-1.302149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.960259"
                                 y3="-0.048573"
                                 z3="-1.354309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.838611"
                                 y3="-2.768438"
                                 z3="1.493869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.015521"
                                 y3="0.903411"
                                 z3="2.672973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.108798"
                                 y3="2.107728"
                                 z3="2.015146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.314425"
                                 y3="2.098085"
                                 z3="-1.034815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.835866"
                                 y3="2.651159"
                                 z3="0.57922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.120733"
                                 y3="0.685514"
                                 z3="-2.566278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.372272"
                                 y3="2.251188"
                                 z3="-1.778802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.815325"
                                 y3="-2.250338"
                                 z3="0.65236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.998139"
                                 y3="-2.405267"
                                 z3="-1.138949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.611403"
                                 y3="-4.031547"
                                 z3="-0.735017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.222924"
                                 y3="-4.364311"
                                 z3="0.952778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.846854"
                                 y3="2.285267"
                                 z3="-2.888711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.321235"
                                 y3="0.755043"
                                 z3="-2.122566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.339048"
                                 y3="2.246966"
                                 z3="-0.018904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.108806"
                                 y3="-2.726749"
                                 z3="-0.274629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.711143"
                                 y3="4.302724"
                                 z3="-1.67133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.02755"
                                 y3="4.140278"
                                 z3="-1.068522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.346281"
                                 y3="4.361229"
                                 z3="0.080726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.254462"
                                 y3="2.70997"
                                 z3="1.608192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.260533"
                                 y3="3.384339"
                                 z3="-0.070376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.820911"
                                 y3="3.080268"
                                 z3="0.785095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="7.21275"
                                 y3="-1.429442"
                                 z3="0.087258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="6.420615"
                                 y3="-0.144003"
                                 z3="1.093996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="6.555918"
                                 y3="0.071955"
                                 z3="-0.692587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a60" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 28 N 2 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.26659999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H28N2O6/c1-25-5-4-23-12-6-15(29-2)16(30-3)8-14(12)26-20(28)9-17-21(22(23)26)13(7-18(23)27)24(11-25)19(32-24)10-31-17/h6,8,13,17,19,21-22H,4-5,7,9-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,31,32,19,24,26,16,27,22,20,17,21,10,23,29,30,15,18,14,25,11,12,13,9,8,7,3,4,5,6,2,1/CRV:6.3,8.3,12.3,14.3,15.3,16.3,18.3,20.3,27.1,28.1/rA:60OOO1O1OONNCCCCCCCCCC3CCC3CC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s10;s7s11;s12;s1s9;s2s11;s10;s8s9;s3s13s16;s13;s2s14;s13;s15;s7s21;s8s19;s4s7s22;s21;s23;s8;s5s26;s6s27s29;s5;s6;s10;s11;s12;s14;s15;s16;s16;s17;s17;s19;s19;s20;s20;s22;s22;s24;s24;s26;s27;s28;s28;s28;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2493785 0.1101838 0.0835373</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-18.72661 -14.02879 -14.02398 -9.99206 -9.97985 -9.97929 -9.96658 -9.96613 -9.95828 -9.94904 -9.94866 -9.94752 -9.94585 -9.94168 -9.93704 -9.93071 -9.92964 -9.92503 -9.92497 -9.92345 -9.92061 -9.90485 -9.90442 -9.90424 -9.89919 -9.89267 -9.88223 -1.00535 -0.97717 -0.96962 -0.96426 -0.96267 -0.95713 -0.87584 -0.86202 -0.78000 -0.77026 -0.74530 -0.73111 -0.69310 -0.68394 -0.67933 -0.67048 -0.66584 -0.65690 -0.63885 -0.62370 -0.60736 -0.59176 -0.58556 -0.57322 -0.56399 -0.54258 -0.53579 -0.52948 -0.50961 -0.49773 -0.47811 -0.47314 -0.47012 -0.46080 -0.45560 -0.44664 -0.44302 -0.43760 -0.43356 -0.42941 -0.42105 -0.41792 -0.41435 -0.41106 -0.40006 -0.39507 -0.39298 -0.39106 -0.38565 -0.38159 -0.37891 -0.37540 -0.36820 -0.36704 -0.35999 -0.35789 -0.35295 -0.34972 -0.34841 -0.34545 -0.34138 -0.33665 -0.33320 -0.32550 -0.32065 -0.31638 -0.31009 -0.30833 -0.30537 -0.29606 -0.28847 -0.28778 -0.28068 -0.27750 -0.27356 -0.26890 -0.25017 -0.23787 -0.22222 -0.21533 -0.19930 -0.19630 -0.18913 -0.18661 -0.15273</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="259">-0.03973 -0.02896 -0.01438 0.00094 0.01344 0.02250 0.04568 0.05591 0.06398 0.06809 0.07460 0.07578 0.07978 0.08380 0.08621 0.09161 0.09388 0.10009 0.10349 0.10706 0.11232 0.11824 0.12006 0.12174 0.12426 0.12812 0.13139 0.13382 0.13576 0.13821 0.14509 0.15067 0.15388 0.15767 0.15987 0.16487 0.17215 0.17498 0.17709 0.17901 0.18226 0.18648 0.18972 0.19289 0.19480 0.19569 0.20093 0.20517 0.20805 0.20909 0.21583 0.22194 0.22417 0.22631 0.23155 0.23668 0.23797 0.24391 0.25234 0.25371 0.25899 0.26315 0.26667 0.27258 0.27513 0.28409 0.28741 0.29188 0.29322 0.29652 0.30080 0.30392 0.30856 0.31149 0.31638 0.31812 0.32643 0.33031 0.33428 0.33546 0.33934 0.34202 0.34938 0.35033 0.35279 0.35817 0.36206 0.36787 0.37260 0.37741 0.38933 0.39380 0.40045 0.40210 0.40443 0.41242 0.41767 0.42318 0.42600 0.42955 0.43460 0.43700 0.44580 0.45035 0.45625 0.45964 0.46308 0.46939 0.47330 0.48236 0.48577 0.49601 0.49672 0.50253 0.50893 0.52220 0.52767 0.53305 0.54071 0.55217 0.55518 0.56022 0.57272 0.57738 0.58544 0.58644 0.59461 0.60726 0.61378 0.62396 0.63131 0.64150 0.65046 0.66680 0.67828 0.68851 0.70038 0.70957 0.71648 0.72274 0.73097 0.74979 0.77098 0.78163 0.78447 0.79065 0.80076 0.80510 0.81381 0.82433 0.83236 0.84287 0.84347 0.86006 0.86170 0.86963 0.87412 0.88450 0.89165 0.89961 0.90219 0.91475 0.92667 0.92912 0.93939 0.94777 0.95291 0.95892 0.98101 0.98571 0.99043 0.99679 1.00216 1.01332 1.02152 1.03091 1.04262 1.04645 1.05284 1.05987 1.06785 1.07566 1.07997 1.08723 1.09568 1.10242 1.10863 1.11473 1.12183 1.12973 1.13113 1.13500 1.14929 1.15808 1.16488 1.17205 1.17812 1.18402 1.19160 1.21203 1.22261 1.23214 1.25548 1.26199 1.26911 1.28665 1.31416 1.32545 1.35040 1.35864 1.39452 1.42227 1.44033 1.44654 1.45873 1.48269 1.50900 1.52854 1.57183 1.65612 1.68538 1.71794 1.75815 1.78973 1.79569 1.86227 1.88418 22.33174 22.40559 22.46929 22.52084 22.52610 22.53758 22.54747 22.56107 22.58063 22.59698 22.60149 22.62675 22.63920 22.65022 22.66531 22.67444 22.67747 22.69768 22.71923 22.72363 22.74129 22.76429 22.79437 22.85097 31.54055 31.57622 41.54003 41.55258 41.57366 41.57994 41.60254 41.63862</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="376">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376</array>
                     <array dataType="xsd:string"
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.1014 4.6059 -0.6762</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2043</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-176.8717 -194.4695 -181.3298</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">17.6855 9.6931 -8.6521</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.3520 -10.2458 2.8938 17.6855 9.6931 -8.6521</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">129.4530 106.1695 20.6236 -48.5387 51.1316 -8.1260 -8.4784 7.1177 0.1115 21.6553</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10513.3460 -4820.4790 -957.7354 330.1070 310.0757 167.8848 0.9054 -51.5275 59.8480 -2439.9312 -1980.9190 -915.2744 37.2706 -25.4366 -1.3694</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.016089"
                                 y3="0.401935"
                                 z3="0.974736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.299885"
                                 y3="-2.449098"
                                 z3="-0.582801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.141545"
                                 y3="2.701207"
                                 z3="0.886483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.206508"
                                 y3="-3.949116"
                                 z3="-0.066495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.024285"
                                 y3="1.542387"
                                 z3="-0.033717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.39231"
                                 y3="-1.262624"
                                 z3="-0.186442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.477311"
                                 y3="-1.754212"
                                 z3="-0.412258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.215226"
                                 y3="2.358561"
                                 z3="-0.734802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.615057"
                                 y3="0.55043"
                                 z3="0.366341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.479816"
                                 y3="0.017179"
                                 z3="1.27353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.579221"
                                 y3="-1.146978"
                                 z3="0.757463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.668648"
                                 y3="-0.782579"
                                 z3="-0.433575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.009912"
                                 y3="0.646048"
                                 z3="-0.440188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.624526"
                                 y3="-0.375856"
                                 z3="-0.258927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.234904"
                                 y3="-2.517892"
                                 z3="0.445681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.505522"
                                 y3="1.129931"
                                 z3="1.743583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.531474"
                                 y3="1.978616"
                                 z3="-0.197188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.509228"
                                 y3="1.62529"
                                 z3="0.682501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.260312"
                                 y3="1.344191"
                                 z3="-1.81457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.5625"
                                 y3="-1.887005"
                                 z3="-0.0919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.482784"
                                 y3="0.33446"
                                 z3="-0.282025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.209511"
                                 y3="-3.532219"
                                 z3="-0.138039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.717675"
                                 y3="-1.056895"
                                 z3="-0.327671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.760172"
                                 y3="1.666908"
                                 z3="-1.964267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.262835"
                                 y3="-3.107762"
                                 z3="-0.189527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.557868"
                                 y3="1.231733"
                                 z3="-0.168014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.022725"
                                 y3="-1.585397"
                                 z3="-0.263402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.974752"
                                 y3="3.815014"
                                 z3="-0.730695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.879273"
                                 y3="0.725219"
                                 z3="-0.110695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.108851"
                                 y3="-0.688812"
                                 z3="-0.154409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.811488"
                                 y3="2.991435"
                                 z3="-0.043691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.324994"
                                 y3="-0.916392"
                                 z3="0.905775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.005729"
                                 y3="-0.36885"
                                 z3="2.171046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.897666"
                                 y3="-1.348239"
                                 z3="1.613324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.245141"
                                 y3="-0.9368"
                                 z3="-1.366654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.120532"
                                 y3="-0.013245"
                                 z3="-1.171651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.687084"
                                 y3="-2.914839"
                                 z3="1.381152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.906693"
                                 y3="0.734402"
                                 z3="2.590728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.03701"
                                 y3="2.014693"
                                 z3="2.137549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.351742"
                                 y3="2.115223"
                                 z3="-0.939753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.754803"
                                 y3="2.666898"
                                 z3="0.639543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.089706"
                                 y3="0.696095"
                                 z3="-2.640132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.340318"
                                 y3="2.271539"
                                 z3="-1.846596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.717651"
                                 y3="-2.139702"
                                 z3="0.977166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.352512"
                                 y3="-2.370925"
                                 z3="-0.691017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.538977"
                                 y3="-3.74392"
                                 z3="-1.17423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.238127"
                                 y3="-4.491932"
                                 z3="0.401721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.9438"
                                 y3="2.282699"
                                 z3="-2.871255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.34432"
                                 y3="0.736146"
                                 z3="-2.082468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.346898"
                                 y3="2.301543"
                                 z3="-0.100946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.207713"
                                 y3="-2.659795"
                                 z3="-0.287733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.686866"
                                 y3="4.359076"
                                 z3="-1.389073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.944295"
                                 y3="4.021162"
                                 z3="-1.060366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.05998"
                                 y3="4.201379"
                                 z3="0.299251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.216239"
                                 y3="3.319078"
                                 z3="0.830419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.30719"
                                 y3="3.313918"
                                 z3="-0.975196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.819158"
                                 y3="3.430315"
                                 z3="0.004579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="7.228191"
                                 y3="-1.512468"
                                 z3="0.704068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="5.895588"
                                 y3="-1.207127"
                                 z3="1.884423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="6.56003"
                                 y3="0.160464"
                                 z3="0.900307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                           <bond atomRefs2="a32 a60" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 28 N 2 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.26659999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H28N2O6/c1-25-5-4-23-12-6-15(29-2)16(30-3)8-14(12)26-20(28)9-17-21(22(23)26)13(7-18(23)27)24(11-25)19(32-24)10-31-17/h6,8,13,17,19,21-22H,4-5,7,9-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,31,32,19,24,26,16,27,22,20,17,21,10,23,29,30,15,18,14,25,11,12,13,9,8,7,3,4,5,6,2,1/CRV:6.3,8.3,12.3,14.3,15.3,16.3,18.3,20.3,27.1,28.1/rA:60OOO1O1OONNCCCCCCCCCC3CCC3CC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s10;s7s11;s12;s1s9;s2s11;s10;s8s9;s3s13s16;s13;s2s14;s13;s15;s7s21;s8s19;s4s7s22;s21;s23;s8;s5s26;s6s27s29;s5;s6;s10;s11;s12;s14;s15;s16;s16;s17;s17;s19;s19;s20;s20;s22;s22;s24;s24;s26;s27;s28;s28;s28;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2455050 0.1072085 0.0815509</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= 358 358 358 358 358 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 30876 NPrTT= 157836 LenC2= 26147 LenP2D= 80109.</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= 376 RedAO= T EigKep= 2.17D-04 NBF= 376</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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= 354 354 355 356 357 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.70839332649</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.65205726100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.056336065491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.00545534400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.353398083000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.09614468147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090689337479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.17856177833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082417096855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.18604223855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007480460221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.18738076921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001338530662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.18756518158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000184412364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.18758819827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023016692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.18719990525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000388293020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.18729252303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092617776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.18728162010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010902922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.18729362073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012000625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.18729406446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000443729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.18729407310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.18729407478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.18729407487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.18729407492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</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">-1490.18729407</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.484487097757e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.068757940059e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.109150946850e+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=      447310 IEndB=      447310 NGot=   402653184 MDV=   402364267</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402364267 LenY=   402222450</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">-1.61361115e+00 1.81209235e+00 -2.66044034e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">8 8 8 8 8 8 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 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">-0.028731675 0.011950854 0.021862798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000133193 -0.008158034 -0.010205303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043231841 0.063527623 0.011918361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056131653 -0.051841794 0.005957315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003038405 0.008203214 0.000189871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006612196 -0.005701837 -0.000163169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006416099 0.003244204 0.007733044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024671737 0.006688216 -0.016001680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002664742 0.001477217 -0.010839815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001049894 -0.006546939 0.015025059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005484128 -0.005583501 0.008247979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002190945 -0.008048690 -0.004407027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002154671 -0.007063651 -0.005088497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005930526 -0.008023231 -0.007647028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006443344 -0.003536391 -0.003693521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007475141 0.004264194 0.012716907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007034576 0.006389366 0.007783735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040289091 -0.042093732 -0.010760222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005116996 0.005166890 -0.012002563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006604847 -0.004005993 -0.011726673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004442687 -0.012684072 0.000967622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003048311 -0.015630139 0.002961866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015935742 0.001928126 -0.003983616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005619908 -0.004237718 0.004520412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038845305 0.051446717 -0.009215353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000608633 0.008162064 -0.000113643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000633069 -0.005779655 -0.001006526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016731390 -0.005469084 0.012561947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002984669 -0.009360373 -0.001942356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016539497 -0.007459391 -0.002229801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011422788 -0.002147756 -0.004256512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012319553 -0.011173946 -0.002305833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005481829 0.002908217 -0.009506584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004467088 0.002204464 -0.008895682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003977559 0.001575075 0.009585207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002642996 0.003774782 -0.002631261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000868760 0.001035235 0.001257837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000530947 -0.003131402 -0.001443141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004424687 -0.001514907 -0.001844234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000423104 -0.001955303 -0.001361101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004606040 -0.003294171 -0.004490471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000472562 -0.001463303 0.000359738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002078856 -0.001342112 0.001330404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001428387 0.002114275 0.001672481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004881628 0.005946444 0.004031089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001492333 0.006341377 0.007683043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004975350 0.003810560 -0.002298913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001442394 0.002745137 0.001316848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000392388 0.004026262 0.003534446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035294 -0.000181588 0.000696643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000771983 0.003773834 0.000261137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006090643 -0.000602574 -0.006606959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001354546 0.000319848 -0.000932412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001133199 -0.000696622 0.001093763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004778849 0.002612052 0.006613864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003349959 0.008622198 -0.001813216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000423716 0.008598043 0.002791679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007961246 0.001147513 0.001300801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005362131 0.002866193 0.003248263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005475261 0.001857715 0.000188952</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063527623</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012390974</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.22107039058</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.22095701971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000113370873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.22096246833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005448626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.22119542223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000232953899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.22124346525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048043014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.22122960861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013856634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.22124446894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014860328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.22124516532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000696377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.22124516660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.22124516704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.22124516727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.22124516730</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">-1490.22124517</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.483203677625e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.060990222087e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.070818344440e+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=      447310 IEndB=      447310 NGot=   402653184 MDV=   402364267</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402364267 LenY=   402222450</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="376">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376</array>
                     <array dataType="xsd:string" dictRef="x:label" size="376">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                        x3="4.21623869"
                        y3="3.31907841"
                        z3="0.8304195"/>
                  <atom elementType="H"
                        id="a56"
                        x3="4.30718991"
                        y3="3.31391771"
                        z3="-0.97519609"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.81915789"
                        y3="3.43031524"
                        z3="0.00457856"/>
                  <atom elementType="H"
                        id="a58"
                        x3="7.22819082"
                        y3="-1.51246804"
                        z3="0.70406787"/>
                  <atom elementType="H"
                        id="a59"
                        x3="5.89558805"
                        y3="-1.20712709"
                        z3="1.88442264"/>
                  <atom elementType="H"
                        id="a60"
                        x3="6.56003031"
                        y3="0.16046415"
                        z3="0.9003071"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">412.26659999999964</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H28N2O6/c1-25-5-4-23-12-6-15(29-2)16(30-3)8-14(12)26-20(28)9-17-21(22(23)26)13(7-18(23)27)24(11-25)19(32-24)10-31-17/h6,8,13,17,19,21-22H,4-5,7,9-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,31,32,19,24,26,16,27,22,20,17,21,10,23,29,30,15,18,14,25,11,12,13,9,8,7,3,4,5,6,2,1/CRV:6.3,8.3,12.3,14.3,15.3,16.3,18.3,20.3,27.1,28.1/rA:60OOO1O1OONNCCCCCCCCCC3CCC3CC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s10;s7s11;s12;s1s9;s2s11;s10;s8s9;s3s13s16;s13;s2s14;s13;s15;s7s21;s8s19;s4s7s22;s21;s23;s8;s5s26;s6s27s29;s5;s6;s10;s11;s12;s14;s15;s16;s16;s17;s17;s19;s19;s20;s20;s22;s22;s24;s24;s26;s27;s28;s28;s28;s31;s31;s31;s32;s32;s32;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000186050</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H28N2O6)]</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>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.01609"
                        y3="0.40194"
                        z3="0.97474"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.29989"
                        y3="-2.4491"
                        z3="-0.5828"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.14155"
                        y3="2.70121"
                        z3="0.88648"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.20651"
                        y3="-3.94912"
                        z3="-0.0665"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.02428"
                        y3="1.54239"
                        z3="-0.03372"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.39231"
                        y3="-1.26262"
                        z3="-0.18644"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.47731"
                        y3="-1.75421"
                        z3="-0.41226"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.21523"
                        y3="2.35856"
                        z3="-0.7348"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.61506"
                        y3="0.55043"
                        z3="0.36634"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.47982"
                        y3="0.01718"
                        z3="1.27353"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.57922"
                        y3="-1.14698"
                        z3="0.75746"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.66865"
                        y3="-0.78258"
                        z3="-0.43358"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.00991"
                        y3="0.64605"
                        z3="-0.44019"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.62453"
                        y3="-0.37586"
                        z3="-0.25893"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.2349"
                        y3="-2.51789"
                        z3="0.44568"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.50552"
                        y3="1.12993"
                        z3="1.74358"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.53147"
                        y3="1.97862"
                        z3="-0.19719"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.50923"
                        y3="1.62529"
                        z3="0.6825"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.26031"
                        y3="1.34419"
                        z3="-1.81457"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.5625"
                        y3="-1.88701"
                        z3="-0.0919"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.48278"
                        y3="0.33446"
                        z3="-0.28203"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.20951"
                        y3="-3.53222"
                        z3="-0.13804"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.71768"
                        y3="-1.05689"
                        z3="-0.32767"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.76017"
                        y3="1.66691"
                        z3="-1.96427"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.26284"
                        y3="-3.10776"
                        z3="-0.18953"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.55787"
                        y3="1.23173"
                        z3="-0.16801"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.02272"
                        y3="-1.5854"
                        z3="-0.2634"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.97475"
                        y3="3.81501"
                        z3="-0.7307"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.87927"
                        y3="0.72522"
                        z3="-0.1107"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.10885"
                        y3="-0.68881"
                        z3="-0.15441"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.81149"
                        y3="2.99144"
                        z3="-0.04369"/>
                  <atom elementType="C"
                        id="a32"
                        x3="6.32499"
                        y3="-0.91639"
                        z3="0.90578"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.00573"
                        y3="-0.36885"
                        z3="2.17105"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.89767"
                        y3="-1.34824"
                        z3="1.61332"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.24514"
                        y3="-0.9368"
                        z3="-1.36665"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.12053"
                        y3="-0.01325"
                        z3="-1.17165"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.68708"
                        y3="-2.91484"
                        z3="1.38115"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.90669"
                        y3="0.7344"
                        z3="2.59073"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.03701"
                        y3="2.01469"
                        z3="2.13755"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.35174"
                        y3="2.11522"
                        z3="-0.93975"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.7548"
                        y3="2.6669"
                        z3="0.63954"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.08971"
                        y3="0.6961"
                        z3="-2.64013"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.34032"
                        y3="2.27154"
                        z3="-1.8466"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.71765"
                        y3="-2.1397"
                        z3="0.97717"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.35251"
                        y3="-2.37093"
                        z3="-0.69102"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.53898"
                        y3="-3.74392"
                        z3="-1.17423"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.23813"
                        y3="-4.49193"
                        z3="0.40172"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.9438"
                        y3="2.2827"
                        z3="-2.87126"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.34432"
                        y3="0.73615"
                        z3="-2.08247"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.3469"
                        y3="2.30154"
                        z3="-0.10095"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.20771"
                        y3="-2.6598"
                        z3="-0.28773"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.68687"
                        y3="4.35908"
                        z3="-1.38907"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.9443"
                        y3="4.02116"
                        z3="-1.06037"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.05998"
                        y3="4.20138"
                        z3="0.29925"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.21624"
                        y3="3.31908"
                        z3="0.83042"/>
                  <atom elementType="H"
                        id="a56"
                        x3="4.30719"
                        y3="3.31392"
                        z3="-0.9752"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.81916"
                        y3="3.43032"
                        z3="0.00458"/>
                  <atom elementType="H"
                        id="a58"
                        x3="7.22819"
                        y3="-1.51247"
                        z3="0.70407"/>
                  <atom elementType="H"
                        id="a59"
                        x3="5.89559"
                        y3="-1.20713"
                        z3="1.88442"/>
                  <atom elementType="H"
                        id="a60"
                        x3="6.56003"
                        y3="0.16046"
                        z3="0.90031"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
               </bondArray>
               <formula concise="C 24 H 28 N 2 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">412.26659999999964</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/C24H28N2O6/c1-25-5-4-23-12-6-15(29-2)16(30-3)8-14(12)26-20(28)9-17-21(22(23)26)13(7-18(23)27)24(11-25)19(32-24)10-31-17/h6,8,13,17,19,21-22H,4-5,7,9-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,31,32,19,24,26,16,27,22,20,17,21,10,23,29,30,15,18,14,25,11,12,13,9,8,7,3,4,5,6,2,1/CRV:6.3,8.3,12.3,14.3,15.3,16.3,18.3,20.3,27.1,28.1/rA:60OOO1O1OONNCCCCCCCCCC3CCC3CC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s10;s7s11;s12;s1s9;s2s11;s10;s8s9;s3s13s16;s13;s2s14;s13;s15;s7s21;s8s19;s4s7s22;s21;s23;s8;s5s26;s6s27s29;s5;s6;s10;s11;s12;s14;s15;s16;s16;s17;s17;s19;s19;s20;s20;s22;s22;s24;s24;s26;s27;s28;s28;s28;s31;s31;s31;s32;s32;s32;/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-25829.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=000186050-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=3GB</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">000186050</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 16 16 16 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 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="60">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 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="60">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 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="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000312 0.000067 0.073852 0.015293</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">-9.002729e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3565.6588899767</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">880</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">117</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">117</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H28N2O6</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="4.98041"
                                 y3="-0.467795"
                                 z3="1.054525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.326013"
                                 y3="2.348908"
                                 z3="-0.627386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.222165"
                                 y3="-2.665237"
                                 z3="1.044935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.150656"
                                 y3="3.959056"
                                 z3="-0.190283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.078162"
                                 y3="-1.448831"
                                 z3="0.059828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.389302"
                                 y3="1.354064"
                                 z3="-0.21188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.46483"
                                 y3="1.737418"
                                 z3="-0.440989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.145304"
                                 y3="-2.438258"
                                 z3="-0.581076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.578291"
                                 y3="-0.613732"
                                 z3="0.448018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.451604"
                                 y3="-0.020212"
                                 z3="1.328037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.575971"
                                 y3="1.138964"
                                 z3="0.760381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.661411"
                                 y3="0.743047"
                                 z3="-0.41747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.0259"
                                 y3="-0.671147"
                                 z3="-0.366362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.607834"
                                 y3="0.265075"
                                 z3="-0.212082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.259912"
                                 y3="2.482174"
                                 z3="0.393575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.45389"
                                 y3="-1.092515"
                                 z3="1.841016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.467498"
                                 y3="-2.062406"
                                 z3="-0.055306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.450649"
                                 y3="-1.612071"
                                 z3="0.798209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.214048"
                                 y3="-1.431355"
                                 z3="-1.70932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.575766"
                                 y3="1.78285"
                                 z3="-0.108901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.512442"
                                 y3="-0.323419"
                                 z3="-0.226639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.256672"
                                 y3="3.49133"
                                 z3="-0.235816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.719186"
                                 y3="1.069199"
                                 z3="-0.331513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.707507"
                                 y3="-1.789987"
                                 z3="-1.840092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.22377"
                                 y3="3.094585"
                                 z3="-0.274567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.60565"
                                 y3="-1.193442"
                                 z3="-0.07879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.01351"
                                 y3="1.625906"
                                 z3="-0.294059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.875581"
                                 y3="-3.888153"
                                 z3="-0.516628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.91675"
                                 y3="-0.658665"
                                 z3="-0.047412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.11773"
                                 y3="0.756579"
                                 z3="-0.15129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.894521"
                                 y3="-2.900978"
                                 z3="0.111478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.331648"
                                 y3="1.072792"
                                 z3="0.890655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.982795"
                                 y3="0.392649"
                                 z3="2.210375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.896337"
                                 y3="1.38963"
                                 z3="1.604647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.243357"
                                 y3="0.846328"
                                 z3="-1.354185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.098863"
                                 y3="-0.145451"
                                 z3="-1.10703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.717504"
                                 y3="2.909011"
                                 z3="1.313117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.860895"
                                 y3="-0.649812"
                                 z3="2.668702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.966434"
                                 y3="-1.970362"
                                 z3="2.273655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.286816"
                                 y3="-2.246493"
                                 z3="-0.788609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.674725"
                                 y3="-2.719202"
                                 z3="0.810375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.120679"
                                 y3="-0.811701"
                                 z3="-2.562596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.405021"
                                 y3="-2.347044"
                                 z3="-1.704458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.733136"
                                 y3="2.077149"
                                 z3="0.949141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.376933"
                                 y3="2.225256"
                                 z3="-0.725056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.593071"
                                 y3="3.652626"
                                 z3="-1.27883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.303152"
                                 y3="4.472138"
                                 z3="0.263248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.881116"
                                 y3="-2.446935"
                                 z3="-2.719764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.310564"
                                 y3="-0.876879"
                                 z3="-1.995248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.416414"
                                 y3="-2.263485"
                                 z3="0.033896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.17679"
                                 y3="2.70181"
                                 z3="-0.364148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.578351"
                                 y3="-4.47355"
                                 z3="-1.14908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.842063"
                                 y3="-4.087358"
                                 z3="-0.840943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.950295"
                                 y3="-4.232471"
                                 z3="0.52893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.308298"
                                 y3="-3.203384"
                                 z3="1.000653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.394345"
                                 y3="-3.272375"
                                 z3="-0.803891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.910937"
                                 y3="-3.317218"
                                 z3="0.174625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-7.222139"
                                 y3="1.677781"
                                 z3="0.660935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.899075"
                                 y3="1.395804"
                                 z3="1.857719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-6.588275"
                                 y3="0.001571"
                                 z3="0.929609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                           <bond atomRefs2="a32 a60" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 28 N 2 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.26659999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H28N2O6/c1-25-5-4-23-12-6-15(29-2)16(30-3)8-14(12)26-20(28)9-17-21(22(23)26)13(7-18(23)27)24(11-25)19(32-24)10-31-17/h6,8,13,17,19,21-22H,4-5,7,9-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,31,32,19,24,26,16,27,22,20,17,21,10,23,29,30,15,18,14,25,11,12,13,9,8,7,3,4,5,6,2,1/CRV:6.3,8.3,12.3,14.3,15.3,16.3,18.3,20.3,27.1,28.1/rA:60OOO1O1OONNCCCCCCCCCC3CCC3CC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s10;s7s11;s12;s1s9;s2s11;s10;s8s9;s3s13s16;s13;s2s14;s13;s15;s7s21;s8s19;s4s7s22;s21;s23;s8;s5s26;s6s27s29;s5;s6;s10;s11;s12;s14;s15;s16;s16;s17;s17;s19;s19;s20;s20;s22;s22;s24;s24;s26;s27;s28;s28;s28;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2455050 0.1072085 0.0815509</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= 30876 NPrTT= 157836 LenC2= 26147 LenP2D= 80109.</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= 376 RedAO= T EigKep= 2.17D-04 NBF= 376</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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= 355 355 355 356 357 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.74878032606</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.57994344149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.168836884573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.01776083298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.437817391492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.14566257948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127901746498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.21127881841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065616238934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.21965433102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008375512609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.22065130496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000996973941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.22081004848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000158743517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.22083757802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027529542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.22117652697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000338948943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.22124666567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070138707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.22121936867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000027297008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.22124861222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029243551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.22125012906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001516841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.22125013901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.22125013975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.22125013990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.22125013995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.22125014001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-1490.22125014</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.483203721291e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.060990239262e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.070818531215e+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=      447934 IEndB=      447934 NGot=   402653184 MDV=   402363643</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402363643 LenY=   402221826</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652204 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 990000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 3.03D-14 1.00D-09 XBig12= 5.83D+02 1.22D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 3.03D-14 1.00D-09 XBig12= 1.99D+02 2.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 3.03D-14 1.00D-09 XBig12= 6.23D-01 4.81D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 3.03D-14 1.00D-09 XBig12= 3.53D-04 1.07D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">136 vectors produced by pass 4 Test12= 3.03D-14 1.00D-09 XBig12= 4.83D-08 2.67D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 5 Test12= 3.03D-14 1.00D-09 XBig12= 8.68D-12 2.70D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.03D-14 1.00D-09 XBig12= 4.70D-15 2.97D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 889 with 183 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 291.77 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">378.395 7.326 305.374 -13.215 1.505 191.556</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">617.652 14.620 579.328 -32.671 -14.006 362.312</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">PT16360.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-10T06:21:21.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="117">-18.78956 -18.78751 -18.78274 -18.76579 -18.73128 -18.72719 -14.04143 -14.03358 -9.99631 -9.98549 -9.98376 -9.97380 -9.97146 -9.96408 -9.95741 -9.95615 -9.95201 -9.95182 -9.94770 -9.94501 -9.93905 -9.93719 -9.93638 -9.93008 -9.92883 -9.92425 -9.91278 -9.91241 -9.91023 -9.91013 -9.89981 -9.89306 -0.98009 -0.96627 -0.95156 -0.94374 -0.93667 -0.93098 -0.88145 -0.87247 -0.78054 -0.77180 -0.74677 -0.73162 -0.69632 -0.68626 -0.68453 -0.67265 -0.66951 -0.65673 -0.63895 -0.62918 -0.61071 -0.59626 -0.58968 -0.57835 -0.56690 -0.54358 -0.53752 -0.53344 -0.51200 -0.50095 -0.48011 -0.47472 -0.47003 -0.46341 -0.45800 -0.44606 -0.44394 -0.44011 -0.43810 -0.43077 -0.42410 -0.41814 -0.41049 -0.40793 -0.39823 -0.39399 -0.39118 -0.38670 -0.38549 -0.38268 -0.38027 -0.37764 -0.37303 -0.36859 -0.36371 -0.36082 -0.35828 -0.35347 -0.35144 -0.34727 -0.34140 -0.33666 -0.33341 -0.33132 -0.32666 -0.31771 -0.31585 -0.31113 -0.30965 -0.29951 -0.28865 -0.28383 -0.28223 -0.27914 -0.27299 -0.27102 -0.24091 -0.22865 -0.22702 -0.22200 -0.20104 -0.19663 -0.19547 -0.19021 -0.16427</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="259">-0.04685 -0.03921 -0.02437 -0.00887 0.00113 0.00764 0.03688 0.05355 0.05667 0.06280 0.06754 0.06941 0.07369 0.07889 0.08307 0.08693 0.08913 0.09320 0.09534 0.10035 0.10560 0.11046 0.11263 0.11644 0.12151 0.12317 0.12902 0.13139 0.13315 0.13758 0.13800 0.14481 0.14913 0.15341 0.15479 0.15721 0.16534 0.16957 0.17066 0.17187 0.17810 0.17911 0.18105 0.18243 0.18505 0.19036 0.19340 0.19692 0.19819 0.20145 0.20615 0.21512 0.21582 0.22226 0.22458 0.23118 0.23346 0.23939 0.24278 0.24732 0.25046 0.25704 0.25948 0.26179 0.26613 0.27695 0.27788 0.28116 0.28429 0.28767 0.29130 0.29388 0.30235 0.30395 0.31039 0.31263 0.31830 0.32072 0.32241 0.32516 0.32694 0.33126 0.34013 0.34410 0.34978 0.35377 0.35816 0.35967 0.36585 0.36892 0.37403 0.38466 0.38844 0.39194 0.39875 0.40584 0.40905 0.41300 0.41887 0.42049 0.42503 0.42908 0.43347 0.43800 0.44242 0.44620 0.45326 0.46109 0.46220 0.47266 0.48044 0.48105 0.48892 0.49550 0.50080 0.51115 0.51436 0.52096 0.53494 0.54211 0.54962 0.55390 0.56109 0.56966 0.57706 0.57983 0.59084 0.59640 0.60469 0.61513 0.61880 0.63719 0.64647 0.65372 0.66877 0.68376 0.69005 0.70190 0.70392 0.71928 0.72895 0.73258 0.76476 0.77514 0.77879 0.78151 0.79095 0.79997 0.81134 0.82220 0.82938 0.83187 0.84103 0.85014 0.85472 0.86216 0.86877 0.87404 0.88177 0.89021 0.90157 0.91194 0.91388 0.92530 0.93267 0.93358 0.94828 0.95185 0.96564 0.97281 0.97876 0.99730 0.99923 1.00579 1.01078 1.01834 1.03592 1.04371 1.04828 1.05860 1.06527 1.06897 1.07475 1.07768 1.08201 1.09958 1.10554 1.11015 1.11645 1.12283 1.13151 1.13692 1.14282 1.15339 1.15824 1.16715 1.17468 1.18418 1.19510 1.19936 1.20631 1.22812 1.23862 1.24534 1.26103 1.27470 1.28677 1.30530 1.32067 1.35501 1.37518 1.39761 1.42284 1.43205 1.44232 1.46668 1.50512 1.51810 1.58008 1.65985 1.66918 1.70340 1.71322 1.76772 1.79881 1.82448 1.87471 22.32413 22.39842 22.45913 22.51020 22.51969 22.52831 22.53828 22.54385 22.56948 22.58512 22.59784 22.61774 22.63246 22.64757 22.65437 22.66367 22.67172 22.68513 22.70681 22.71690 22.73244 22.74438 22.77594 22.83430 31.53787 31.56189 41.52081 41.53850 41.56707 41.57358 41.58360 41.63337</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O O O O 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 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="60">-0.305782 -0.272727 -0.277145 -0.254967 -0.275113 -0.282005 -0.233795 -0.118730 0.407494 -0.155765 -0.105567 -0.247005 0.142364 -0.224093 -0.115896 -0.617813 -0.514477 0.232102 -0.537230 -0.325809 0.210637 -0.580476 0.237779 -0.390480 0.105917 -0.541246 -0.482207 -0.632697 0.208853 0.227478 -0.536323 -0.521609 0.232982 0.243576 0.262265 0.229133 0.237416 0.241226 0.240078 0.231555 0.236769 0.248326 0.243582 0.208053 0.226250 0.267396 0.252695 0.225248 0.231909 0.290159 0.326044 0.213329 0.252916 0.248621 0.229249 0.223217 0.240178 0.228232 0.210476 0.255450</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">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 C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.305782 -0.272727 -0.277145 -0.254967 -0.275113 -0.282005 -0.233795 -0.118730 0.407494 0.077218 0.138009 0.015260 0.142364 0.005041 0.121520 -0.136509 -0.046153 0.232102 -0.045322 0.108494 0.210637 -0.060385 0.237779 0.066677 0.105917 -0.251087 -0.156164 0.082169 0.208853 0.227478 0.156321 0.172550</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.81801921e+00 -1.90786454e+00 -1.01457310e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.78394693e+02 7.32581870e+00 3.05373899e+02 -1.32152969e+01 1.50490337e+00 1.91556035e+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">-8.9823 -0.0006 0.0004 0.0009 5.2110 10.2023 32.1087 40.8155 56.2448</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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</module>
