<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257768</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="8.51925"
                        y3="2.78067"
                        z3="0.74986"/>
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                        id="a2"
                        x3="-8.32508"
                        y3="0.9990"
                        z3="-2.94428"/>
                  <atom elementType="O"
                        id="a3"
                        x3="10.72126"
                        y3="0.02227"
                        z3="-1.70743"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-10.56864"
                        y3="1.84362"
                        z3="0.6258"/>
                  <atom elementType="O"
                        id="a5"
                        x3="12.30913"
                        y3="1.58516"
                        z3="-1.48574"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-12.10873"
                        y3="2.47558"
                        z3="-0.87147"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.34148"
                        y3="-0.95762"
                        z3="0.92327"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.27672"
                        y3="-1.19878"
                        z3="0.33554"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.34487"
                        y3="-3.59736"
                        z3="2.47906"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.39563"
                        y3="-3.8540"
                        z3="1.86012"/>
                  <atom elementType="N"
                        id="a11"
                        x3="3.49422"
                        y3="-1.26335"
                        z3="1.32774"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-3.44628"
                        y3="-1.66363"
                        z3="0.37939"/>
                  <atom elementType="N"
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                        x3="8.67892"
                        y3="1.63483"
                        z3="-1.21788"/>
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                        x3="-8.48453"
                        y3="2.14852"
                        z3="-0.97865"/>
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                        y3="-1.78018"
                        z3="1.23312"/>
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                        x3="-1.2060"
                        y3="-1.91015"
                        z3="0.91807"/>
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                        x3="1.20621"
                        y3="-3.0318"
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                        z3="2.14974"/>
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                        z3="0.31347"/>
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                        x3="-6.7014"
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                        z3="-1.24076"/>
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                        x3="4.57886"
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                        x3="6.71798"
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                        z3="1.59335"/>
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                        z3="-1.3824"/>
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                        z3="-0.32487"/>
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                        y3="-0.20954"
                        z3="1.91471"/>
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                        id="a31"
                        x3="-4.56913"
                        y3="0.53211"
                        z3="-0.09428"/>
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                        x3="-5.5175"
                        y3="-1.58511"
                        z3="-0.8662"/>
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                        id="a33"
                        x3="8.0701"
                        y3="1.91334"
                        z3="0.0223"/>
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                        id="a34"
                        x3="-7.89067"
                        y3="1.18839"
                        z3="-1.82234"/>
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                        id="a35"
                        x3="9.95589"
                        y3="2.27939"
                        z3="-1.55373"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-9.73327"
                        y3="2.80016"
                        z3="-1.39688"/>
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                        id="a37"
                        x3="11.13411"
                        y3="1.32788"
                        z3="-1.55821"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-10.94154"
                        y3="2.37272"
                        z3="-0.59007"/>
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                        x3="0.04912"
                        y3="-0.31091"
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                        z3="2.69552"/>
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                        id="a41"
                        x3="5.9221"
                        y3="1.40377"
                        z3="-1.62314"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.72951"
                        y3="2.29668"
                        z3="-0.52542"/>
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                        x3="7.50133"
                        y3="0.70546"
                        z3="2.33808"/>
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                        id="a44"
                        x3="-7.40564"
                        y3="-1.43897"
                        z3="-1.90682"/>
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                        x3="3.89859"
                        y3="0.07033"
                        z3="-1.0576"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.48328"
                        y3="-0.65143"
                        z3="2.90531"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.76159"
                        y3="1.08092"
                        z3="0.39204"/>
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                        y3="-2.6676"
                        z3="-0.96991"/>
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                        x3="2.30972"
                        y3="-4.46622"
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                        y3="-3.16345"
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                        x3="-3.29006"
                        y3="-3.52192"
                        z3="1.51598"/>
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                        id="a52"
                        x3="-2.39838"
                        y3="-4.72174"
                        z3="2.36685"/>
                  <atom elementType="H"
                        id="a53"
                        x3="8.46928"
                        y3="0.77796"
                        z3="-1.7289"/>
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                        id="a54"
                        x3="-8.29339"
                        y3="2.16249"
                        z3="0.02265"/>
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                        id="a55"
                        x3="10.16905"
                        y3="3.11449"
                        z3="-0.82423"/>
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                        id="a56"
                        x3="9.88235"
                        y3="2.75867"
                        z3="-2.56271"/>
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                        id="a57"
                        x3="-9.93294"
                        y3="2.58542"
                        z3="-2.48731"/>
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                        x3="-9.62503"
                        y3="3.9112"
                        z3="-1.3132"/>
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                        id="a59"
                        x3="11.48119"
                        y3="-0.6210"
                        z3="-1.71072"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-11.34893"
                        y3="1.55368"
                        z3="1.17205"/>
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               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a3 a59" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a4 a60" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a50" order="S"/>
                  <bond atomRefs2="a9 a49" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a51" order="S"/>
                  <bond atomRefs2="a10 a52" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a54" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
                  <bond atomRefs2="a36 a58" order="S"/>
               </bondArray>
               <formula concise="C24H22N8O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">496.3067999999996</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/C24H22N8O6/c25-17-9-18(26)20(32-30-16-7-3-14(4-8-16)24(38)28-12-22(35)36)10-19(17)31-29-15-5-1-13(2-6-15)23(37)27-11-21(33)34/h1-10,27-28,33,35H,11-12,25-26H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,27,26,28,29,30,31,32,20,19,35,36,21,22,23,24,17,18,15,16,37,38,33,34,9,10,13,14,11,12,7,8,3,5,4,6,1,2/E:(1,2,3,4)(5,6,7,8)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,35)(34,36)(37,38)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,29.2,30.2,31.2,32.2,34.1,36.1,37.1,38.1/rA:60O1O1OOO1O1N2N2NNN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8;;;s7;s8;s9s15;s10s16;s15s16;s17s18;;;s11;s12;s21;s22;s21;s22;s23s25;s23s27;s24s26;s24s28;s1s13s21;s2s14s22;s13;s14;s3s5s35;s4s6s36;s19;s20;s25;s26;s27;s28;s29;s30;s31;s32;s9;s9;s10;s10;s13;s14;s35;s35;s36;s36;s3;s4;/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-11586.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=000257768.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000257768</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 14 14 14 14 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</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 14.0030740 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 0 0 0 2 2 2 2 2 2 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</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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 2 3 3 4 4 5 6 7 7 8 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 16 16 17 18 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 31 32 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">33 34 37 59 38 60 37 38 11 15 12 16 17 49 50 18 51 52 23 24 33 35 53 34 36 54 17 19 18 19 20 20 39 40 25 27 33 26 28 34 29 30 31 32 29 41 31 42 30 43 32 44 45 46 47 48 37 55 56 38 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.2179 1.2179 1.3774 0.9956 1.3774 0.9956 1.205 1.205 1.2593 1.4113 1.2593 1.4113 1.3719 1.0049 1.0142 1.3719 1.0142 1.0049 1.4456 1.4456 1.4094 1.4693 1.0195 1.4094 1.4693 1.0195 1.4495 1.4053 1.4495 1.4053 1.4089 1.4089 1.102 1.0856 1.4011 1.404 1.4938 1.4011 1.404 1.4938 1.4063 1.4083 1.4063 1.4083 1.3951 1.0913 1.3951 1.0913 1.3933 1.093 1.3933 1.093 1.0908 1.0899 1.0908 1.0899 1.5145 1.1292 1.1194 1.5145 1.1292 1.1194</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">37 38 11 12 17 17 49 18 18 51 7 8 33 33 35 34 34 36 7 7 17 8 8 18 9 9 15 10 10 16 15 15 16 17 17 18 25 25 27 26 26 28 11 11 29 12 12 31 21 21 29 22 22 31 21 21 30 22 22 32 23 23 25 23 23 27 24 24 26 24 24 28 1 1 13 2 2 14 13 13 13 37 37 55 14 14 14 38 38 57 3 3 5 4 4 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">3 4 7 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">59 60 15 16 49 50 50 51 52 52 23 24 35 53 53 36 54 54 17 19 19 18 19 19 15 20 20 16 20 20 16 39 39 18 40 40 27 33 33 28 34 34 29 30 30 31 32 32 29 41 41 31 42 42 30 43 43 32 44 44 25 45 45 27 46 46 26 47 47 28 48 48 13 21 21 14 22 22 37 55 56 55 56 56 38 57 58 57 58 58 5 35 35 6 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">112.5806 112.5804 120.2754 120.2756 121.0465 122.1176 116.8351 122.1175 121.0467 116.8351 117.0967 117.0972 119.3332 121.2219 115.6486 119.3306 121.2177 115.647 129.0998 112.4078 118.4923 129.0998 112.4081 118.4921 121.8384 118.8396 119.3219 121.8382 118.8396 119.3221 122.7427 118.6288 118.6285 121.6284 119.1858 119.1858 120.3719 121.549 118.0492 120.372 121.5482 118.0498 123.4089 115.8342 120.605 123.4096 115.8336 120.605 119.9748 120.3107 119.708 119.9747 120.3102 119.7086 120.1005 119.6731 120.2243 120.1004 119.6735 120.224 119.5469 120.0149 120.4361 119.3859 120.0917 120.5197 119.5469 120.0148 120.4362 119.386 120.0919 120.5195 120.4702 124.791 114.7072 120.4702 124.7913 114.7067 113.6528 109.9271 109.6788 108.6454 108.508 106.1445 113.6557 109.9269 109.6772 108.6452 108.5082 106.1431 120.0758 111.2637 128.6294 120.0754 111.2647 128.6289</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="134">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">59 59 60 60 15 11 11 16 12 12 49 49 50 50 51 51 52 52 7 7 8 8 35 35 53 53 33 33 33 53 53 53 36 36 54 54 34 34 34 54 54 54 7 7 19 19 7 7 17 17 8 8 19 19 8 8 18 18 9 9 15 15 10 10 16 16 27 27 33 33 25 25 33 33 25 25 27 27 28 28 34 34 26 26 34 34 26 26 28 28 11 11 30 30 11 11 29 29 12 12 32 32 12 12 31 31 21 21 41 41 22 22 42 42 21 21 43 43 22 22 44 44 13 13 55 55 56 56 14 14 57 57 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">3 3 4 4 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 35 35 35 35 35 35 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">37 37 38 38 11 15 15 12 16 16 17 17 17 17 18 18 18 18 23 23 24 24 33 33 33 33 35 35 35 35 35 35 34 34 34 34 36 36 36 36 36 36 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 27 33 33 33 33 26 26 26 26 28 28 28 28 34 34 34 34 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 29 29 29 29 31 31 31 31 30 30 30 30 32 32 32 32 37 37 37 37 37 37 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">5 35 6 36 23 17 19 24 18 19 15 20 15 20 16 20 16 20 29 30 31 32 1 21 1 21 37 55 56 37 55 56 2 22 2 22 38 57 58 38 57 58 9 20 9 20 16 39 16 39 10 20 10 20 15 39 15 39 18 40 18 40 17 40 17 40 29 41 29 41 30 43 30 43 1 13 1 13 31 42 31 42 32 44 32 44 2 14 2 14 25 45 25 45 27 46 27 46 26 47 26 47 28 48 28 48 23 45 23 45 24 47 24 47 23 46 23 46 24 48 24 48 3 5 3 5 3 5 4 6 4 6 4 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">2.0013 -179.8565 1.9998 -179.8566 178.9095 -1.975 178.1215 178.9088 -1.9732 178.1224 -179.9288 -0.0614 0.3957 -179.7369 0.3889 -179.742 -179.9255 -0.0564 -40.4449 144.0189 -40.44 144.0232 7.6081 -174.3428 164.7126 -17.2383 109.48 -12.5284 -128.873 -48.8618 -170.8701 72.7853 7.6152 -174.3382 164.6952 -17.2582 109.4776 -12.5324 -128.8742 -48.8404 -170.8504 72.8078 0.1896 -179.6771 -179.9118 0.2215 179.8055 -0.1946 -0.1094 179.8906 0.1897 -179.6788 -179.9108 0.2207 179.8048 -0.1952 -0.1109 179.8892 -179.9836 0.0154 -0.1128 179.8862 -179.9823 0.0188 -0.1098 179.8912 -1.0044 178.0675 -178.9737 0.0982 1.4181 -178.0526 179.4573 -0.0134 130.9262 -47.0263 -47.0886 134.9589 -1.0043 178.0677 -178.9739 0.0981 1.4182 -178.0521 179.4576 -0.0127 130.9239 -47.0259 -47.0912 134.959 -174.6113 5.9099 0.7203 -178.7585 175.3595 -5.2256 -0.3115 179.1034 -174.6118 5.9096 0.7204 -178.7582 175.3601 -5.2252 -0.3114 179.1033 -0.0606 179.416 -179.138 0.3385 -0.0608 179.4156 -179.1383 0.3381 -0.7537 179.834 178.7141 -0.6983 -0.7539 179.834 178.7135 -0.6986 20.9829 -161.0751 143.699 -38.359 -101.3134 76.6286 20.9447 -161.1118 143.6625 -38.394 -101.3517 76.5918</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">302</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= 37128 NPrTT= 193374 LenC2= 20384 LenP2D= 60884.</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= 424 RedAO= T EigKep= 2.41D-04 NBF= 424</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 424 1.00D-06 EigRej= -1.00D+00 NBFU= 424</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 24 out of a maximum of 302</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="292">2.40956 2.40962 2.65850 1.87940 2.65850 1.87938 2.35419 2.35418 2.50793 2.64426 2.50799 2.64421 2.58827 1.92535 1.97689 2.58824 1.97694 1.92540 2.69645 2.69653 2.61621 2.76016 1.92807 2.61620 2.76025 1.92810 2.77948 2.66885 2.77948 2.66883 2.67563 2.67560 2.06722 2.07372 2.69102 2.68122 2.84217 2.69103 2.68117 2.84205 2.69206 2.68600 2.69208 2.68598 2.65321 2.07277 2.65328 2.07285 2.65488 2.06839 2.65487 2.06836 2.06618 2.06944 2.06618 2.06945 2.86590 2.09457 2.09335 2.86596 2.09448 2.09342 1.91670 1.91687 2.04816 2.04831 2.11177 2.00684 2.16458 2.00670 2.11209 2.16440 1.99867 1.99823 2.08970 2.14164 2.04994 2.08905 2.14233 2.04984 2.21309 2.00717 2.06292 2.21328 2.00713 2.06278 2.06512 2.13880 2.07926 2.06476 2.13901 2.07942 2.15180 2.06564 2.06575 2.13019 2.07667 2.07633 2.07392 2.16465 2.04457 2.07419 2.16460 2.04433 2.17141 2.02822 2.08354 2.17128 2.02814 2.08375 2.11101 2.10995 2.06189 2.11086 2.10939 2.06259 2.10501 2.05737 2.12081 2.10486 2.05732 2.12100 2.09203 2.07082 2.12033 2.10076 2.07257 2.10986 2.09191 2.07082 2.12043 2.10068 2.07232 2.11019 2.10476 2.13263 2.04576 2.10442 2.13257 2.04617 1.97655 1.93719 1.93816 1.88743 1.88696 1.83080 1.97666 1.93704 1.93812 1.88763 1.88705 1.83058 2.13767 1.95693 2.18858 2.13772 1.95684 2.18862 0.00323 -3.13573 0.00265 -3.13662 3.13854 -0.00307 3.13921 3.13960 0.00036 -3.14076 3.14021 -0.00143 -0.00042 3.14112 -0.00167 3.13945 3.14094 -0.00113 -0.00438 3.13266 0.00835 -3.13883 -0.01535 3.13422 3.05814 -0.07547 3.11121 0.98438 -1.04504 0.03419 -2.09265 2.16112 -0.01427 3.13510 3.05827 -0.07556 3.10790 0.98084 -1.04819 0.03175 -2.09530 2.15885 0.00309 -3.13846 -3.13921 0.00243 3.14015 -0.00150 -0.00083 3.14072 0.00225 -3.13888 -3.13983 0.00223 3.13968 -0.00187 -0.00149 3.14015 3.13993 -0.00070 -0.00171 3.14084 3.14144 -0.00111 -0.00063 3.14000 -0.01168 3.10166 3.14135 -0.02849 0.01489 -3.12305 -3.13736 0.00789 2.93517 -0.21454 -0.19516 2.93831 -0.01195 3.10098 3.14135 -0.02891 0.01464 -3.12357 -3.13786 0.00712 2.93555 -0.21395 -0.19453 2.93916 -3.13720 0.00930 0.00908 -3.12761 3.14000 -0.00275 -0.00590 3.13453 -3.13805 0.00895 0.00929 -3.12689 3.14025 -0.00146 -0.00663 3.13484 -0.00025 3.13630 -3.11434 0.02220 0.00004 3.13606 -3.11363 0.02239 -0.00621 3.13658 3.13160 -0.00881 -0.00545 3.13626 3.13263 -0.00884 -0.01911 3.12521 2.13533 -1.00354 -2.17444 0.96988 -0.01671 3.12729 2.13776 -1.00143 -2.17213 0.97187</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000106 0.000020 0.006479 0.001582</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">-2.723013e-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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 2 3 3 4 4 5 6 7 7 8 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 16 16 17 18 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 31 32 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">33 34 37 59 38 60 37 38 11 15 12 16 17 49 50 18 51 52 23 24 33 35 53 34 36 54 17 19 18 19 20 20 39 40 25 27 33 26 28 34 29 30 31 32 29 41 31 42 30 43 32 44 45 46 47 48 37 55 56 38 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.2751 1.2751 1.4068 0.9945 1.4067 0.9945 1.2458 1.2458 1.3271 1.3993 1.3272 1.3993 1.3696 1.0189 1.0461 1.3696 1.0461 1.0189 1.4268 1.427 1.3845 1.4606 1.0203 1.3844 1.4606 1.0203 1.4708 1.4123 1.4708 1.4123 1.4159 1.4159 1.0939 1.0974 1.424 1.4189 1.5041 1.424 1.4188 1.504 1.4245 1.4214 1.4246 1.4214 1.404 1.0969 1.4041 1.0969 1.4049 1.0945 1.4049 1.0945 1.0934 1.0951 1.0934 1.0951 1.5166 1.1084 1.1078 1.5166 1.1083 1.1078</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">37 38 11 12 17 17 49 18 18 51 7 8 33 33 35 34 34 36 7 7 17 8 8 18 9 9 15 10 10 16 15 15 16 17 17 18 25 25 27 26 26 28 11 11 29 12 12 31 21 21 29 22 22 31 21 21 30 22 22 32 23 23 25 23 23 27 24 24 26 24 24 28 1 1 13 2 2 14 13 13 13 37 37 55 14 14 14 38 38 57 3 3 5 4 4 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">3 4 7 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">59 60 15 16 49 50 50 51 52 52 23 24 35 53 53 36 54 54 17 19 19 18 19 19 15 20 20 16 20 20 16 39 39 18 40 40 27 33 33 28 34 34 29 30 30 31 32 32 29 41 41 31 42 42 30 43 43 32 44 44 25 45 45 27 46 46 26 47 47 28 48 48 13 21 21 14 22 22 37 55 56 55 56 56 38 57 58 57 58 58 5 35 35 6 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">109.8228 109.8317 117.354 117.3543 120.9969 114.9813 124.0217 114.9793 121.0153 124.0054 114.4979 114.5045 119.7439 122.6964 117.4508 119.7037 122.7376 117.4482 126.8017 115.0018 118.1964 126.8054 115.0054 118.1892 118.3244 122.5428 119.1328 118.3011 122.5568 119.142 123.2883 118.3528 118.3589 122.0509 118.9845 118.9646 118.8224 124.0406 117.134 118.8397 124.0329 117.1243 124.4108 116.2102 119.3785 124.4104 116.2011 119.3878 120.9543 120.903 118.1239 120.9453 120.8662 118.1691 120.6108 117.8714 121.5175 120.6007 117.8696 121.5294 119.8647 118.6496 121.485 120.3631 118.7519 120.885 119.8587 118.6494 121.4912 120.3616 118.736 120.9024 120.5954 122.1827 117.22 120.5791 122.1816 117.238 113.2533 110.9806 111.053 108.1492 108.1047 104.9021 113.2618 110.9737 111.0485 108.1575 108.1102 104.8902 122.4781 112.1292 125.3925 122.4823 112.1239 125.3937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="133">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">59 59 60 60 15 11 11 16 12 12 49 49 50 50 51 51 52 52 7 7 8 8 35 35 53 53 33 33 33 53 53 53 36 36 54 54 34 34 34 54 54 54 7 7 19 19 7 7 17 17 8 8 19 19 8 8 18 18 9 9 15 15 10 10 16 16 27 27 33 33 25 25 33 33 25 25 27 27 28 28 34 34 26 26 34 34 26 26 28 28 11 11 30 30 11 11 29 29 12 12 32 32 12 12 31 31 21 21 41 41 22 22 42 42 21 21 43 43 22 22 44 44 13 13 55 55 56 56 14 14 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">3 3 4 4 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 35 35 35 35 35 35 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">37 37 38 38 11 15 15 12 16 16 17 17 17 17 18 18 18 18 23 23 24 24 33 33 33 33 35 35 35 35 35 35 34 34 34 34 36 36 36 36 36 36 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 27 33 33 33 33 26 26 26 26 28 28 28 28 34 34 34 34 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 29 29 29 29 31 31 31 31 30 30 30 30 32 32 32 32 37 37 37 37 37 37 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="133">5 35 6 36 23 17 19 24 18 19 15 20 15 20 16 20 16 20 29 30 31 32 1 21 1 21 37 55 56 37 55 56 2 22 2 22 38 57 58 38 57 58 9 20 9 20 16 39 16 39 10 20 10 20 15 39 15 39 18 40 18 40 17 40 17 40 29 41 29 41 30 43 30 43 1 13 1 13 31 42 31 42 32 44 32 44 2 14 2 14 25 45 25 45 27 46 27 46 26 47 26 47 28 48 28 48 23 45 23 45 24 47 24 47 23 46 23 46 24 48 24 48 3 5 3 5 3 5 4 6 4 6 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="133">0.1843 -179.6678 0.1549 -179.7151 179.7651 -0.1752 179.8724 179.9104 0.0121 -179.9668 179.9218 -0.0818 -0.0236 179.9728 -0.0975 179.8773 179.9628 -0.0624 -0.2331 179.5133 0.4679 -179.8509 -0.8858 179.5982 175.2222 -4.2938 178.181 56.3182 -59.9605 1.8715 -119.9913 123.73 -0.7858 179.6202 175.292 -4.3021 178.0177 56.1431 -60.1138 1.7352 -120.1394 123.6037 0.1849 -179.8115 -179.864 0.1395 179.911 -0.0895 -0.0457 179.9537 0.1291 -179.8466 -179.8925 0.1318 179.8917 -0.1077 -0.0891 179.9114 179.9062 -0.0414 -0.0975 179.9549 179.9864 -0.066 -0.039 179.9086 -0.6705 177.7211 179.9763 -1.6321 0.8533 -178.9455 -179.7489 0.4523 168.2873 -12.2049 -11.076 168.4318 -0.6818 177.6872 179.9795 -1.6516 0.8358 -178.9777 -179.7799 0.4066 168.2846 -12.1283 -11.0646 168.5225 -179.7472 0.5328 0.5139 -179.2061 179.9076 -0.1607 -0.3325 179.5992 -179.7995 0.504 0.5288 -179.1677 179.9259 -0.085 -0.376 179.6131 -0.0097 179.7022 -178.4448 1.267 0.0027 179.6903 -178.4092 1.2784 -0.3581 179.7117 179.4333 -0.497 -0.313 179.6982 179.4936 -0.4953 -1.0706 179.0825 122.3629 -57.484 -124.5643 55.5888 -0.8972 179.2373 122.5393 -57.3261 -124.3949</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="133">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
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               </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>
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                                 id="a1"
                                 x3="8.519247"
                                 y3="2.780669"
                                 z3="0.749856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-8.325075"
                                 y3="0.999001"
                                 z3="-2.944275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="10.721255"
                                 y3="0.022271"
                                 z3="-1.707429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-10.568637"
                                 y3="1.843623"
                                 z3="0.625802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="12.309126"
                                 y3="1.585158"
                                 z3="-1.485742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-12.108735"
                                 y3="2.475579"
                                 z3="-0.871468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.341483"
                                 y3="-0.95762"
                                 z3="0.923274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.276725"
                                 y3="-1.198781"
                                 z3="0.33554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.344871"
                                 y3="-3.59736"
                                 z3="2.479056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.395633"
                                 y3="-3.854002"
                                 z3="1.860115">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="3.494221"
                                 y3="-1.263346"
                                 z3="1.327742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-3.44628"
                                 y3="-1.663632"
                                 z3="0.379391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="8.678925"
                                 y3="1.634834"
                                 z3="-1.217879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-8.484528"
                                 y3="2.148518"
                                 z3="-0.978654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.237293"
                                 y3="-1.780184"
                                 z3="1.233117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.206002"
                                 y3="-1.910153"
                                 z3="0.918073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.206212"
                                 y3="-3.0318"
                                 z3="1.963508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.229578"
                                 y3="-3.163856"
                                 z3="1.645159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.028344"
                                 y3="-1.263283"
                                 z3="0.737073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.024635"
                                 y3="-3.691588"
                                 z3="2.149737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.848109"
                                 y3="1.105039"
                                 z3="0.313472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.701396"
                                 y3="0.496434"
                                 z3="-1.240759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.578861"
                                 y3="-0.385297"
                                 z3="0.950357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.494388"
                                 y3="-0.866806"
                                 z3="-0.217577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.834181"
                                 y3="0.939946"
                                 z3="-0.63924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.675448"
                                 y3="1.209798"
                                 z3="-0.607105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.717977"
                                 y3="0.542734"
                                 z3="1.593352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.613998"
                                 y3="-0.897662"
                                 z3="-1.3824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.696845"
                                 y3="0.195735"
                                 z3="-0.324874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.590076"
                                 y3="-0.209542"
                                 z3="1.914708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.569126"
                                 y3="0.532105"
                                 z3="-0.094282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.517498"
                                 y3="-1.585105"
                                 z3="-0.866197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="8.070101"
                                 y3="1.913343"
                                 z3="0.022299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-7.890665"
                                 y3="1.18839"
                                 z3="-1.822339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="9.955886"
                                 y3="2.27939"
                                 z3="-1.553734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-9.733268"
                                 y3="2.800157"
                                 z3="-1.396881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="11.134108"
                                 y3="1.327878"
                                 z3="-1.558212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-10.941539"
                                 y3="2.372715"
                                 z3="-0.590067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.049123"
                                 y3="-0.310907"
                                 z3="0.183012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.0451"
                                 y3="-4.62984"
                                 z3="2.69552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.922101"
                                 y3="1.403771"
                                 z3="-1.623136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.72951"
                                 y3="2.296684"
                                 z3="-0.525419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.501325"
                                 y3="0.705462"
                                 z3="2.338076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.405643"
                                 y3="-1.438968"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="3.89859"
                                 y3="0.070326"
                                 z3="-1.057599">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="5.483279"
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                           </atom>
                           <atom elementType="H"
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                                 x3="-3.761586"
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                           </atom>
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                           </atom>
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                              </property>
                           </atom>
                           <atom elementType="H"
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                                 y3="3.114491"
                                 z3="-0.824232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="9.882347"
                                 y3="2.758668"
                                 z3="-2.562705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-9.932944"
                                 y3="2.58542"
                                 z3="-2.487306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-9.625031"
                                 y3="3.911204"
                                 z3="-1.313197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="11.481191"
                                 y3="-0.6210"
                                 z3="-1.710718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-11.348926"
                                 y3="1.553679"
                                 z3="1.172052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a3 a59" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a60" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a38" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a50" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a51" order="S"/>
                           <bond atomRefs2="a10 a52" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a53" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a54" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a55" order="S"/>
                           <bond atomRefs2="a35 a56" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a57" order="S"/>
                           <bond atomRefs2="a36 a58" order="S"/>
                        </bondArray>
                        <formula concise="C24H22N8O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">496.3067999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H22N8O6/c25-17-9-18(26)20(32-30-16-7-3-14(4-8-16)24(38)28-12-22(35)36)10-19(17)31-29-15-5-1-13(2-6-15)23(37)27-11-21(33)34/h1-10,27-28,33,35H,11-12,25-26H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,27,26,28,29,30,31,32,20,19,35,36,21,22,23,24,17,18,15,16,37,38,33,34,9,10,13,14,11,12,7,8,3,5,4,6,1,2/E:(1,2,3,4)(5,6,7,8)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,35)(34,36)(37,38)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,29.2,30.2,31.2,32.2,34.1,36.1,37.1,38.1/rA:60O1O1OOO1O1N2N2NNN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8;;;s7;s8;s9s15;s10s16;s15s16;s17s18;;;s11;s12;s21;s22;s21;s22;s23s25;s23s27;s24s26;s24s28;s1s13s21;s2s14s22;s13;s14;s3s5s35;s4s6s36;s19;s20;s25;s26;s27;s28;s29;s30;s31;s32;s9;s9;s10;s10;s13;s14;s35;s35;s36;s36;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1723004 0.0190786 0.0177025</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="130">-18.74019 -14.04503 -14.04502 -14.03804 -14.03802 -14.02739 -14.02739 -14.02734 -14.02734 -10.04893 -10.04893 -10.00450 -10.00450 -9.98117 -9.98116 -9.95998 -9.95998 -9.94359 -9.94358 -9.94192 -9.94191 -9.92241 -9.92241 -9.92114 -9.91838 -9.91838 -9.91494 -9.91493 -9.91400 -9.91400 -9.91395 -9.91370 -9.91369 -1.04875 -1.04874 -0.97910 -0.97910 -0.96690 -0.96611 -0.96080 -0.96080 -0.87435 -0.86311 -0.85019 -0.85019 -0.80525 -0.80245 -0.78411 -0.74727 -0.73071 -0.70407 -0.70391 -0.69294 -0.69280 -0.68446 -0.67814 -0.63233 -0.63020 -0.59245 -0.58511 -0.58270 -0.57740 -0.56532 -0.56474 -0.56054 -0.54059 -0.53280 -0.52737 -0.51129 -0.50958 -0.50322 -0.50183 -0.48062 -0.47048 -0.47010 -0.46044 -0.46024 -0.44350 -0.44139 -0.43176 -0.43113 -0.42210 -0.42191 -0.40763 -0.40743 -0.40537 -0.40462 -0.40248 -0.40190 -0.39891 -0.38968 -0.38950 -0.38676 -0.38595 -0.38014 -0.37884 -0.36982 -0.36361 -0.36089 -0.35566 -0.35247 -0.35164 -0.34988 -0.34974 -0.34629 -0.34238 -0.33548 -0.33036 -0.32453 -0.32336 -0.31790 -0.31354 -0.31053 -0.29189 -0.29188 -0.27523 -0.25922 -0.25919 -0.24598 -0.24219 -0.24191 -0.23484 -0.21980 -0.21899 -0.21300 -0.21237 -0.20295 -0.19198 -0.17519 -0.17518</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="289">-0.10461 -0.09866 -0.05267 -0.05267 -0.05089 -0.05005 -0.04612 -0.04612 -0.03207 -0.00129 0.00304 0.01647 0.02422 0.02423 0.05262 0.06083 0.07309 0.07325 0.08075 0.09094 0.09242 0.09322 0.09513 0.10495 0.10548 0.10820 0.11781 0.12071 0.12195 0.12273 0.13959 0.13960 0.14313 0.14577 0.14852 0.14872 0.15439 0.15503 0.16071 0.16264 0.16772 0.16823 0.17099 0.17830 0.17831 0.18034 0.18261 0.18656 0.19713 0.20264 0.20504 0.20519 0.21847 0.22055 0.23461 0.24166 0.24219 0.24242 0.24837 0.25687 0.25923 0.25988 0.26118 0.26378 0.26805 0.27282 0.28195 0.28274 0.28326 0.28339 0.28892 0.29145 0.30356 0.30515 0.30822 0.30995 0.31390 0.31494 0.31691 0.32123 0.32548 0.32656 0.33268 0.33291 0.33699 0.33849 0.34320 0.34646 0.34803 0.34853 0.35634 0.36103 0.36167 0.36343 0.36717 0.36997 0.37069 0.37401 0.37491 0.38427 0.38469 0.39082 0.39102 0.39464 0.39730 0.40112 0.40224 0.40296 0.40796 0.41140 0.41634 0.42277 0.42453 0.42816 0.43216 0.43394 0.43416 0.44528 0.44630 0.44948 0.44951 0.46260 0.46415 0.46601 0.47192 0.47221 0.48143 0.48240 0.49864 0.50339 0.51080 0.51303 0.51383 0.52751 0.52979 0.53537 0.55017 0.55099 0.55702 0.55703 0.56602 0.58253 0.58656 0.59263 0.59392 0.59576 0.61041 0.61970 0.62725 0.63177 0.63324 0.63355 0.63603 0.63740 0.64065 0.64460 0.64894 0.65026 0.65246 0.65649 0.66636 0.67046 0.67532 0.68106 0.70688 0.70700 0.71295 0.71739 0.72323 0.72416 0.73429 0.74989 0.75356 0.76374 0.76773 0.78358 0.78595 0.79484 0.80875 0.80961 0.81399 0.81468 0.81733 0.82352 0.83087 0.84055 0.84117 0.84848 0.87184 0.87337 0.88673 0.88963 0.89006 0.89895 0.90324 0.90430 0.92862 0.94119 0.94792 0.96187 0.97471 0.97723 0.98996 0.99281 1.00740 1.00853 1.00902 1.01854 1.02544 1.02992 1.03676 1.04526 1.05088 1.06335 1.08162 1.08402 1.08543 1.09513 1.10211 1.11183 1.11750 1.14641 1.14830 1.15132 1.17209 1.17312 1.20149 1.20223 1.21472 1.21625 1.28621 1.29069 1.34909 1.35725 1.36095 1.40508 1.40530 1.41369 1.41512 1.45935 1.46048 1.47430 1.47997 1.52390 1.55705 1.55736 1.58351 1.64797 1.64801 1.69901 1.69917 22.24807 22.27792 22.27959 22.37126 22.37128 22.50705 22.50712 22.54264 22.56897 22.56907 22.57159 22.57163 22.57777 22.57862 22.59717 22.65312 22.65359 22.66392 22.69536 22.71488 22.71544 22.76978 22.78722 22.78735 31.44305 31.44650 31.47206 31.47248 31.47767 31.48976 31.60575 31.62925 41.43050 41.43051 41.51371 41.51371 41.55748 41.55748</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="424">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="424">-18.81975 -18.81975 -18.77717 -18.77716 -18.74019 -18.74019 -14.04503 -14.04502 -14.03804 -14.03802 -14.02739 -14.02739 -14.02734 -14.02734 -10.04893 -10.04893 -10.00450 -10.00450 -9.98117 -9.98116 -9.95998 -9.95998 -9.94359 -9.94358 -9.94192 -9.94191 -9.92241 -9.92241 -9.92114 -9.91838 -9.91838 -9.91494 -9.91493 -9.91400 -9.91400 -9.91395 -9.91370 -9.91369 -1.04875 -1.04874 -0.97910 -0.97910 -0.96690 -0.96611 -0.96080 -0.96080 -0.87435 -0.86311 -0.85019 -0.85019 -0.80525 -0.80245 -0.78411 -0.74727 -0.73071 -0.70407 -0.70391 -0.69294 -0.69280 -0.68446 -0.67814 -0.63233 -0.63020 -0.59245 -0.58511 -0.58270 -0.57740 -0.56532 -0.56474 -0.56054 -0.54059 -0.53280 -0.52737 -0.51129 -0.50958 -0.50322 -0.50183 -0.48062 -0.47048 -0.47010 -0.46044 -0.46024 -0.44350 -0.44139 -0.43176 -0.43113 -0.42210 -0.42191 -0.40763 -0.40743 -0.40537 -0.40462 -0.40248 -0.40190 -0.39891 -0.38968 -0.38950 -0.38676 -0.38595 -0.38014 -0.37884 -0.36982 -0.36361 -0.36089 -0.35566 -0.35247 -0.35164 -0.34988 -0.34974 -0.34629 -0.34238 -0.33548 -0.33036 -0.32453 -0.32336 -0.31790 -0.31354 -0.31053 -0.29189 -0.29188 -0.27523 -0.25922 -0.25919 -0.24598 -0.24219 -0.24191 -0.23484 -0.21980 -0.21899 -0.21300 -0.21237 -0.20295 -0.19198 -0.17519 -0.17518 -0.10461 -0.09866 -0.05267 -0.05267 -0.05089 -0.05005 -0.04612 -0.04612 -0.03207 -0.00129 0.00304 0.01647 0.02422 0.02423 0.05262 0.06083 0.07309 0.07325 0.08075 0.09094 0.09242 0.09322 0.09513 0.10495 0.10548 0.10820 0.11781 0.12071 0.12195 0.12273 0.13959 0.13960 0.14313 0.14577 0.14852 0.14872 0.15439 0.15503 0.16071 0.16264 0.16772 0.16823 0.17099 0.17830 0.17831 0.18034 0.18261 0.18656 0.19713 0.20264 0.20504 0.20519 0.21847 0.22055 0.23461 0.24166 0.24219 0.24242 0.24837 0.25687 0.25923 0.25988 0.26118 0.26378 0.26805 0.27282 0.28195 0.28274 0.28326 0.28339 0.28892 0.29145 0.30356 0.30515 0.30822 0.30995 0.31390 0.31494 0.31691 0.32123 0.32548 0.32656 0.33268 0.33291 0.33699 0.33849 0.34320 0.34646 0.34803 0.34853 0.35634 0.36103 0.36167 0.36343 0.36717 0.36997 0.37069 0.37401 0.37491 0.38427 0.38469 0.39082 0.39102 0.39464 0.39730 0.40112 0.40224 0.40296 0.40796 0.41140 0.41634 0.42277 0.42453 0.42816 0.43216 0.43394 0.43416 0.44528 0.44630 0.44948 0.44951 0.46260 0.46415 0.46601 0.47192 0.47221 0.48143 0.48240 0.49864 0.50339 0.51080 0.51303 0.51383 0.52751 0.52979 0.53537 0.55017 0.55099 0.55702 0.55703 0.56602 0.58253 0.58656 0.59263 0.59392 0.59576 0.61041 0.61970 0.62725 0.63177 0.63324 0.63355 0.63603 0.63740 0.64065 0.64460 0.64894 0.65026 0.65246 0.65649 0.66636 0.67046 0.67532 0.68106 0.70688 0.70700 0.71295 0.71739 0.72323 0.72416 0.73429 0.74989 0.75356 0.76374 0.76773 0.78358 0.78595 0.79484 0.80875 0.80961 0.81399 0.81468 0.81733 0.82352 0.83087 0.84055 0.84117 0.84848 0.87184 0.87337 0.88673 0.88963 0.89006 0.89895 0.90324 0.90430 0.92862 0.94119 0.94792 0.96187 0.97471 0.97723 0.98996 0.99281 1.00740 1.00853 1.00902 1.01854 1.02544 1.02992 1.03676 1.04526 1.05088 1.06335 1.08162 1.08402 1.08543 1.09513 1.10211 1.11183 1.11750 1.14641 1.14830 1.15132 1.17209 1.17312 1.20149 1.20223 1.21472 1.21625 1.28621 1.29069 1.34909 1.35725 1.36095 1.40508 1.40530 1.41369 1.41512 1.45935 1.46048 1.47430 1.47997 1.52390 1.55705 1.55736 1.58351 1.64797 1.64801 1.69901 1.69917 22.24807 22.27792 22.27959 22.37126 22.37128 22.50705 22.50712 22.54264 22.56897 22.56907 22.57159 22.57163 22.57777 22.57862 22.59717 22.65312 22.65359 22.66392 22.69536 22.71488 22.71544 22.76978 22.78722 22.78735 31.44305 31.44650 31.47206 31.47248 31.47767 31.48976 31.60575 31.62925 41.43050 41.43051 41.51371 41.51371 41.55748 41.55748</array>
                     <matrix cols="424"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.733663"
                                 y3="0.790225"
                                 z3="0.082404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.594103"
                                 y3="0.501506"
                                 z3="-0.834682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.105541"
                                 y3="-0.882209"
                                 z3="1.226997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.042651"
                                 y3="-1.261117"
                                 z3="0.051294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.571503"
                                 y3="0.068557"
                                 z3="0.398406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.948363"
                                 y3="-1.612913"
                                 z3="1.54436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.461665"
                                 y3="-0.167778"
                                 z3="-0.343711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.915451"
                                 y3="-1.93605"
                                 z3="0.548876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="8.305756"
                                 y3="1.039536"
                                 z3="0.183702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-8.159576"
                                 y3="0.628019"
                                 z3="-1.133864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="9.473711"
                                 y3="2.80922"
                                 z3="-1.065505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-9.244657"
                                 y3="2.620127"
                                 z3="-2.086874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="9.261265"
                                 y3="3.875857"
                                 z3="-2.122536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-8.976588"
                                 y3="4.054672"
                                 z3="-2.499715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.03933"
                                 y3="-0.749992"
                                 z3="0.443744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.053564"
                                 y3="-5.094484"
                                 z3="2.954641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.622849"
                                 y3="1.736941"
                                 z3="-0.460326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.442982"
                                 y3="1.431535"
                                 z3="-1.396309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.09844"
                                 y3="-1.217166"
                                 z3="1.543206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.052709"
                                 y3="-1.663339"
                                 z3="0.177803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.581029"
                                 y3="0.421132"
                                 z3="0.098156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.011469"
                                 y3="-2.546622"
                                 z3="2.113087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.454003"
                                 y3="0.229403"
                                 z3="-0.493138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.019661"
                                 y3="-2.884282"
                                 z3="1.086689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.425595"
                                 y3="-4.926022"
                                 z3="3.11347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.248792"
                                 y3="-3.484807"
                                 z3="2.358239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.290949"
                                 y3="-3.667341"
                                 z3="1.799718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.529037"
                                 y3="-5.067663"
                                 z3="2.684714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.409016"
                                 y3="2.309539"
                                 z3="-1.253886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.190285"
                                 y3="2.467886"
                                 z3="-1.534915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="10.269772"
                                 y3="2.124734"
                                 z3="-1.420841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="9.897611"
                                 y3="3.296227"
                                 z3="-0.165348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-10.050625"
                                 y3="2.624522"
                                 z3="-1.3261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-9.676766"
                                 y3="2.086602"
                                 z3="-2.95629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="7.832684"
                                 y3="4.614913"
                                 z3="-3.275766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-7.498731"
                                 y3="5.369402"
                                 z3="-2.568605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a3 a59" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a60" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a38" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a50" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a51" order="S"/>
                           <bond atomRefs2="a10 a52" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a53" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a54" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a55" order="S"/>
                           <bond atomRefs2="a35 a56" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a57" order="S"/>
                           <bond atomRefs2="a36 a58" order="S"/>
                        </bondArray>
                        <formula concise="C24H22N8O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">496.3067999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H22N8O6/c25-17-9-18(26)20(32-30-16-7-3-14(4-8-16)24(38)28-12-22(35)36)10-19(17)31-29-15-5-1-13(2-6-15)23(37)27-11-21(33)34/h1-10,27-28,33,35H,11-12,25-26H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,27,26,28,29,30,31,32,20,19,35,36,21,22,23,24,17,18,15,16,37,38,33,34,9,10,13,14,11,12,7,8,3,5,4,6,1,2/E:(1,2,3,4)(5,6,7,8)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,35)(34,36)(37,38)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,29.2,30.2,31.2,32.2,34.1,36.1,37.1,38.1/rA:60O1O1OOO1O1N2N2NNN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8;;;s7;s8;s9s15;s10s16;s15s16;s17s18;;;s11;s12;s21;s22;s21;s22;s23s25;s23s27;s24s26;s24s28;s1s13s21;s2s14s22;s13;s14;s3s5s35;s4s6s36;s19;s20;s25;s26;s27;s28;s29;s30;s31;s32;s9;s9;s10;s10;s13;s14;s35;s35;s36;s36;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1022446 0.0226616 0.0186080</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 342 342 342 342 342 MxSgAt= 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="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= 37128 NPrTT= 193374 LenC2= 20269 LenP2D= 60475.</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= 424 RedAO= T EigKep= 2.36D-04 NBF= 424</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 424 1.00D-06 EigRej= -1.00D+00 NBFU= 424</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= 356 356 356 356 356 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">-1814.14477467705</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.08445955342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.060315123630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1807.66047488517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.423984668241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.21952151872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.559046633547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.68370546124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.464183942515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.78609635856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102390897323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.81547320524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029376846676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.82151714331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006043938073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.82195042406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000433280747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.82219425742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000243833369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.82232930586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135048437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.82242425471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094948846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.82247318551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048930802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.82256302943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089843919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.82258919277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026163339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.82258253006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006662709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.82259021257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007682513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.82259045791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000245334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.82259046486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.82259046530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.82259046529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.82259046538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</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">-1814.82259047</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.808010525053e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.111474226850e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.054694384054e+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=      563086 IEndB=      563086 NGot=   939524096 MDV=   939157851</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939157851 LenY=   938977634</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">-6.28948194e-02 -2.89552894e+00 1.68414556e+00</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 7 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023649470 0.047433619 0.049456299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023034069 -0.018775964 -0.066155161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017327957 -0.025493495 -0.003380707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016602151 -0.010275531 0.024138602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.064900252 0.026976852 0.004798958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064068066 0.011298388 -0.027030183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045983565 0.018135586 -0.023797778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046997239 0.028118873 -0.003124252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007382818 0.003390586 -0.000966141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007248832 0.002729585 -0.002621929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052087234 -0.018723725 0.027328973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053182698 -0.031342872 0.001735864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005807241 0.004834835 0.001919679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005748232 0.000865918 -0.005251766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004506985 0.006632249 -0.004361223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004305696 0.007187249 -0.003648502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006547042 -0.003972488 0.003534160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006620141 -0.004811090 0.001513353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000030752 0.001851020 -0.001046943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000203854 0.007503210 -0.004385257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011055857 0.005058422 -0.000165624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010877058 0.002942413 -0.004483358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014095585 -0.012074790 0.005432721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013640130 -0.011132067 0.008045502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000102760 0.000754325 -0.008999340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000277329 0.008155059 0.003813933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004305370 0.002390359 0.009622227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004424033 -0.007051404 -0.006971754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009559564 -0.000361820 -0.005036952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001006281 -0.003665491 0.003460124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009658165 0.003899458 0.003016827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001193747 -0.004751963 0.001417941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016264211 -0.040006236 -0.051647368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015921389 0.024642884 0.060675632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006776875 0.017450701 -0.000062975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007381676 0.008482294 -0.015030215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042031875 -0.011979439 -0.002970814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041651670 -0.004704971 0.012681920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000110141 -0.005338235 0.003093090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000199215 -0.006688021 0.003905014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000975596 0.001381892 -0.002476073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000900526 0.002864223 0.000006110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001249473 0.001204726 0.000138256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001215802 0.000489539 -0.001118795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003090699 -0.001492965 -0.000382841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001750649 -0.002887099 0.001815628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003050370 -0.000502611 0.001542971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001624185 -0.003053479 0.001657508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004779462 -0.011172355 0.005677328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003566556 0.012186972 -0.006082343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003053440 0.011438013 -0.007615564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004306722 -0.010588108 0.007041611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003662368 -0.002122993 0.001469408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003554135 -0.002384965 0.001162047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005452498 -0.013283683 -0.007712774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003244645 -0.003183242 0.005016506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005202353 -0.000039045 0.015467775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003479697 -0.005821176 0.000232427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000271093 0.004982060 0.000084591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000118573 0.002400009 -0.004376351</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066155161</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017262728</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">-1814.87347465454</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.87429437701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000819722478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.87428452305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009853968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.87427949271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005030337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.87430221296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022720249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.87429065885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011554109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.87430418911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013530263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.87430471350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000524386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.87430472755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.87430473188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.87430473214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.87430473226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.87430473231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</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">-1814.87430473</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.806563744095e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.108832622780e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.042010582900e+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=      563086 IEndB=      563086 NGot=   939524096 MDV=   939157851</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939157851 LenY=   938977634</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="424">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424</array>
                     <array dataType="xsd:string" dictRef="x:label" size="424">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="424">-18.838515 -18.838507 -18.790164 -18.790147 -18.735161 -18.735158 -14.048884 -14.048876 -14.043200 -14.043197 -14.036394 -14.036388 -14.024848 -14.024817 -10.064804 -10.064788 -10.006938 -10.006932 -9.983516 -9.983502 -9.967826 -9.967791 -9.951881 -9.951866 -9.949846 -9.949835 -9.930769 -9.930756 -9.929147 -9.927521 -9.927508 -9.919093 -9.919093 -9.917594 -9.917574 -9.917354 -9.916692 -9.916689 -1.042106 -1.042086 -0.963160 -0.963147 -0.950187 -0.950171 -0.947493 -0.946154 -0.869764 -0.859307 -0.855879 -0.855850 -0.804025 -0.799083 -0.781036 -0.752250 -0.731538 -0.709995 -0.707910 -0.690988 -0.690870 -0.687551 -0.678075 -0.638549 -0.625674 -0.593508 -0.591886 -0.584166 -0.581647 -0.567690 -0.565908 -0.564598 -0.545976 -0.534844 -0.530667 -0.510106 -0.507832 -0.507800 -0.502403 -0.481000 -0.475532 -0.467771 -0.453743 -0.453653 -0.451625 -0.451043 -0.432777 -0.431385 -0.429222 -0.426812 -0.414715 -0.412106 -0.406678 -0.406512 -0.403047 -0.402248 -0.398037 -0.391345 -0.390465 -0.388114 -0.387268 -0.385717 -0.385428 -0.368348 -0.367010 -0.365233 -0.363681 -0.359554 -0.359299 -0.355560 -0.349745 -0.346022 -0.342680 -0.331718 -0.325359 -0.324175 -0.319341 -0.310918 -0.310152 -0.308999 -0.301636 -0.301188 -0.281848 -0.258324 -0.258287 -0.252244 -0.243217 -0.242110 -0.228384 -0.225644 -0.225522 -0.209039 -0.208849 -0.202611 -0.195734 -0.194665 -0.190773 -0.126831 -0.111589 -0.072923 -0.072901 -0.062418 -0.062165 -0.049283 -0.048939 -0.033466 -0.002274 0.011574 0.011619 0.019253 0.022909 0.052110 0.057885 0.059069 0.061683 0.087528 0.087685 0.088623 0.098567 0.098975 0.099006 0.102579 0.103142 0.109403 0.110991 0.120820 0.121431 0.133068 0.133280 0.137933 0.141195 0.150862 0.151812 0.154475 0.156157 0.160854 0.169656 0.172388 0.173872 0.178807 0.183541 0.183647 0.184717 0.189279 0.189669 0.192851 0.202080 0.207011 0.211548 0.216051 0.226392 0.229017 0.233784 0.236713 0.241456 0.244019 0.251878 0.254211 0.254396 0.257699 0.258373 0.262659 0.263049 0.265974 0.267337 0.273899 0.277800 0.283227 0.283964 0.288380 0.288515 0.295828 0.300120 0.304761 0.304972 0.315670 0.316216 0.323099 0.323190 0.327290 0.331684 0.333102 0.337569 0.338788 0.341753 0.344839 0.345100 0.350476 0.355148 0.355667 0.362956 0.363373 0.368511 0.369266 0.370699 0.375834 0.377607 0.378623 0.381065 0.384575 0.387143 0.389561 0.395480 0.396051 0.397080 0.399709 0.403529 0.412947 0.414505 0.417022 0.419675 0.420785 0.429920 0.433720 0.445238 0.446872 0.448520 0.448603 0.450652 0.452794 0.463450 0.463983 0.467831 0.470005 0.476739 0.486730 0.489039 0.492980 0.496166 0.505782 0.506076 0.515716 0.518382 0.523618 0.527882 0.548365 0.548532 0.556043 0.570872 0.575008 0.575548 0.579728 0.583670 0.585594 0.604948 0.605709 0.614870 0.617476 0.618045 0.624618 0.628626 0.637989 0.640071 0.642172 0.647266 0.653320 0.654198 0.660504 0.661993 0.666940 0.671930 0.676914 0.703451 0.707164 0.724075 0.742356 0.752374 0.753668 0.754395 0.764463 0.765526 0.767794 0.781750 0.793858 0.798466 0.801215 0.808276 0.810945 0.812180 0.826124 0.838609 0.847624 0.848160 0.866892 0.885478 0.887213 0.890672 0.891244 0.896736 0.902607 0.921029 0.927314 0.929994 0.947021 0.954513 0.972733 0.980989 0.989363 0.991327 0.993229 0.997283 1.007252 1.019107 1.022318 1.039002 1.039126 1.051927 1.056736 1.056764 1.068141 1.070981 1.086483 1.096126 1.097832 1.117666 1.131420 1.138975 1.160336 1.163492 1.179973 1.206826 1.220780 1.223159 1.251711 1.251916 1.273840 1.297270 1.312073 1.313255 1.338514 1.354885 1.363080 1.423308 1.431484 1.432503 1.444337 1.462170 1.467732 1.497590 1.498689 1.544215 1.558592 1.559619 1.605591 1.652552 1.652580 1.699306 1.699343 22.249043 22.270158 22.271227 22.368556 22.368655 22.501471 22.501692 22.540329 22.556474 22.556585 22.563939 22.564374 22.583999 22.586151 22.588488 22.643442 22.655991 22.656986 22.691768 22.712658 22.713795 22.752598 22.770013 22.771059 31.471680 31.478770 31.493347 31.496044 31.498452 31.505105 31.576554 31.606247 41.418126 41.418130 41.503978 41.503993 41.562550 41.562557</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="424">29.116480 29.116478 29.116957 29.116958 29.117761 29.117761 22.045353 22.045479 22.045552 22.045591 22.044985 22.044985 22.045047 22.045072 15.957617 15.957617 15.956957 15.956956 15.956112 15.957067 15.956942 15.956942 15.952819 15.954531 15.955031 15.955027 15.953706 15.953700 15.952896 15.954590 15.954587 15.954194 15.954193 15.954146 15.954141 15.953683 15.954278 15.954275 2.510817 2.510847 2.850102 2.850083 2.409515 2.409768 2.033742 2.048748 1.862955 1.935459 2.144115 2.144286 1.647440 1.591433 1.619215 1.787057 1.696731 1.702769 1.699489 1.645069 1.637399 1.741670 1.796013 1.832178 1.842087 1.801576 1.786007 1.404652 1.691537 1.799495 1.508167 1.473093 1.786371 1.703275 1.363549 1.558118 1.359274 1.350112 1.476576 1.590704 1.420659 1.636495 1.230779 1.214376 1.764639 1.870934 2.132131 2.339471 1.718763 1.521110 1.406330 1.437176 1.257258 1.478018 1.132343 1.420034 1.506355 1.466436 1.533312 1.411082 1.216795 1.382735 1.583569 2.076790 2.231400 1.178245 1.974577 1.781521 1.961928 1.343750 1.463591 1.986148 1.837319 1.309029 1.919853 1.806620 1.332600 1.492985 1.512904 1.495260 2.354773 2.312191 1.326458 2.464317 2.469222 1.402718 1.166381 1.179216 1.482872 1.958574 1.914167 2.372082 2.364508 1.529143 2.011303 2.025287 1.575380 1.810889 1.836507 2.285033 2.285016 1.822971 1.807080 1.442618 1.460849 1.611594 1.964570 1.627216 1.625625 1.979168 2.012447 1.330392 1.447288 1.471874 1.334780 1.459120 1.446319 1.540731 1.359567 1.522748 1.680791 1.810105 1.812119 1.687269 1.698190 1.613711 1.766109 2.474712 2.490180 1.542939 1.575565 1.753085 1.472428 1.469796 1.556349 1.455753 1.311309 1.777056 1.724717 1.740880 1.719453 1.671230 1.733124 1.923951 1.894516 1.418582 1.403206 1.276533 1.620348 1.962979 1.770566 1.884337 1.579632 1.637660 1.355789 1.211128 1.666867 1.400782 2.246158 1.831317 1.687232 1.300691 1.332896 1.425070 1.961799 2.151209 1.661404 1.328985 1.301243 1.665160 1.663647 1.590886 1.592522 1.905167 1.928182 1.472042 1.424106 1.409323 1.399000 1.976345 1.260187 1.431296 1.369978 1.494425 1.352716 1.753796 1.767708 2.288865 1.664861 1.934760 1.769725 1.651450 2.262483 2.493316 2.027652 1.847115 1.880590 2.007763 2.129208 2.214333 2.161488 2.198364 1.773771 1.773969 1.600047 1.810070 1.487453 2.373571 1.820243 2.370390 2.068274 1.536011 2.632008 2.378714 2.699089 2.391427 1.687126 2.390863 2.742414 1.825104 2.940905 2.683662 2.039199 2.090749 2.652119 1.858108 2.189317 2.135292 2.014541 2.495586 2.275362 1.547597 2.442602 1.921360 2.733474 2.273977 2.393320 2.318986 2.311076 2.717404 2.730390 2.426416 2.328791 2.039796 2.045069 3.064122 3.245523 2.536024 2.768048 2.615611 3.174992 2.352571 2.430888 2.771416 2.144595 2.293184 2.299130 2.173761 2.443373 2.246957 2.382304 2.282312 2.464636 2.451490 2.232449 2.073847 2.516331 2.310045 2.292783 2.777082 2.599453 2.509934 2.642977 2.575217 2.722984 2.577603 2.572019 2.856203 2.844055 2.517442 2.459403 2.839752 2.865248 2.534045 2.786228 2.895139 2.884624 2.787829 2.908676 2.704743 2.662897 2.898051 2.813571 2.919386 2.870817 2.782873 2.978583 2.858781 2.806191 2.802079 2.899849 2.852764 2.902631 2.925466 3.014747 3.061521 2.936220 2.541985 2.542626 2.990881 2.757223 2.891664 2.947555 2.859182 2.879083 2.871746 2.633386 2.756176 2.746352 3.127902 2.642912 2.632397 2.666135 2.848375 2.866191 2.760941 2.783887 2.925996 2.915736 2.804498 2.854091 3.039096 3.506789 3.725633 3.716231 3.673724 3.029876 3.167885 4.028148 3.929222 4.154037 4.790586 4.744020 4.186042 5.159176 5.158608 5.153281 5.153204 57.418118 57.412224 57.413333 57.406611 57.406607 57.410210 57.410175 57.415818 57.390753 57.390560 57.403066 57.403300 57.404475 57.403089 57.407593 57.392866 57.390219 57.389889 57.399928 57.398821 57.398941 57.381234 57.382040 57.382428 80.084134 80.088480 80.077463 80.074338 80.075734 80.074822 80.040883 80.041339 105.854086 105.854086 105.843213 105.843212 105.844370 105.844370</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.806563744095D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17422.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T20:31:55.000+01:00</scalar>
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               <property>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <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 N N N N 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</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">60  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="424">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="424">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|37  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|38  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="424">1.13252 0.85920 0.97127 0.86465 1.09084 1.17503 1.11020 0.27473 0.42453 0.38367 1.13252 0.85920 0.97126 0.86468 1.08167 1.22187 1.07253 0.26745 0.41021 0.40533 1.13235 0.85943 0.95152 0.88316 1.10635 1.18904 1.15487 0.33906 0.43525 0.40045 1.13235 0.85943 0.95151 0.88314 1.09905 1.09599 1.25524 0.33136 0.33309 0.51035 1.13256 0.85912 0.97998 0.85325 1.15984 1.08252 1.12883 0.33842 0.31047 0.36934 1.13256 0.85912 0.97999 0.85324 1.16907 1.17901 1.02310 0.34710 0.32764 0.34351 1.15992 0.82999 0.90026 0.82977 0.88676 1.06835 0.89469 -0.03412 0.26157 0.26335 1.15992 0.82999 0.90027 0.82972 0.88696 1.07022 0.89260 -0.03755 0.25724 0.27114 1.15912 0.83120 0.82319 0.78109 1.00340 1.03258 1.09735 0.22138 0.28712 0.42846 1.15912 0.83120 0.82320 0.78111 1.00013 1.02779 1.10540 0.21723 0.28091 0.43885 1.15981 0.83016 0.88158 0.85763 0.88412 1.05847 0.93698 -0.00515 0.31764 0.31830 1.15981 0.83016 0.88156 0.85772 0.88423 1.06016 0.93513 -0.00939 0.31187 0.32854 1.15912 0.83117 0.82120 0.71727 0.97787 1.05780 1.08695 0.18709 0.27215 0.31191 1.15912 0.83117 0.82120 0.71735 0.98000 0.99285 1.14973 0.18904 0.15395 0.42825 1.17427 0.81401 0.75678 0.36479 0.88600 0.86722 0.86095 -0.00815 0.09508 0.18706 1.17427 0.81401 0.75676 0.36483 0.88899 0.87115 0.85407 -0.00925 0.09372 0.18972 1.17447 0.81396 0.77350 0.32381 0.88746 0.87195 0.78766 -0.09519 -0.09347 0.09066 1.17447 0.81396 0.77353 0.32365 0.88414 0.86780 0.79512 -0.08927 -0.08600 0.07729 1.17442 0.81388 0.76004 0.59785 0.92008 0.90146 0.77669 0.15856 0.17000 0.19973 1.17419 0.81419 0.73247 0.55694 0.88605 0.90312 0.88722 0.17425 0.18115 0.25831 1.17436 0.81388 0.75354 0.48277 0.89718 0.88223 0.82319 -0.15636 -0.07351 0.11670 1.17436 0.81388 0.75355 0.48272 0.89826 0.88811 0.81629 -0.16535 -0.07639 0.12846 1.17443 0.81401 0.77339 0.33331 0.88244 0.86851 0.81967 -0.06452 0.00802 0.12996 1.17443 0.81401 0.77339 0.33336 0.88612 0.87451 0.80993 -0.07021 -0.00184 0.14524 1.17438 0.81399 0.74927 0.57012 0.91547 0.89379 0.80264 -0.00952 0.18172 0.22688 1.17438 0.81399 0.74926 0.57020 0.91535 0.88937 0.80716 -0.01169 0.18375 0.22704 1.17439 0.81401 0.75435 0.56818 0.95792 0.86747 0.78371 0.13947 0.10253 0.18204 1.17439 0.81401 0.75435 0.56813 0.95958 0.87010 0.77947 0.14373 0.10535 0.17490 1.17436 0.81405 0.75182 0.55035 0.95570 0.86748 0.79606 0.13082 0.11428 0.19034 1.17438 0.81402 0.75292 0.56004 0.91230 0.89654 0.80405 0.04481 0.19204 0.22394 1.17436 0.81405 0.75182 0.55033 0.95731 0.86969 0.79224 0.13600 0.11507 0.18434 1.17438 0.81402 0.75290 0.56020 0.91203 0.89808 0.80282 0.04481 0.19148 0.22442 1.17452 0.81401 0.78910 0.23796 0.89699 0.80986 0.78748 0.05602 0.12846 0.12220 1.17452 0.81401 0.78909 0.23790 0.89471 0.83693 0.76271 0.05585 0.08078 0.16985 1.17423 0.81430 0.73683 0.63135 0.86369 0.88623 0.92411 0.09762 0.11328 0.14414 1.17423 0.81430 0.73682 0.63136 0.86854 0.85049 0.95497 0.10056 0.05896 0.19570 1.17469 0.81395 0.81085 0.24545 0.77989 0.83148 0.80787 0.07028 0.13717 0.14785 1.17469 0.81395 0.81084 0.24547 0.77877 0.90331 0.73716 0.07129 0.12258 0.16143 0.50788 0.21987 0.51195 0.27001 0.51787 0.27385 0.51786 0.27391 0.50883 0.21304 0.50883 0.21299 0.50976 0.21585 0.51326 0.24754 0.50977 0.21585 0.51326 0.24755 0.49447 0.20483 0.45151 0.16415 0.45152 0.16411 0.49446 0.20486 0.48698 0.15134 0.48695 0.15140 0.50072 0.21648 0.50151 0.21658 0.50071 0.21631 0.50151 0.21660 0.46829 0.13699 0.46829 0.13698</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 N N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">-0.286632 -0.286728 -0.451495 -0.451517 -0.214337 -0.214346 -0.060552 -0.060501 -0.664892 -0.664946 -0.239537 -0.239796 -0.422525 -0.422658 0.001992 0.001726 0.465204 0.465321 -0.472713 -0.567865 0.286028 0.286124 0.260779 0.261077 -0.318742 -0.318808 -0.344069 -0.344001 -0.345255 -0.375056 -0.345218 -0.375155 0.183402 0.183650 -0.385777 -0.385935 0.180520 0.180508 0.272248 0.218041 0.208280 0.208234 0.278125 0.278177 0.274383 0.239204 0.274379 0.239196 0.300709 0.384336 0.384372 0.300686 0.361682 0.361645 0.282807 0.281902 0.282974 0.281893 0.394723 0.394728</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">-7.24375121e-03 -5.56203854e-01 2.94016134e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0184 -1.4137 0.7473</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5992</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-344.5237 -174.0175 -209.4196</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.3001 -20.9735 -30.5371</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-101.8701 68.6361 33.2340 -8.3001 -20.9735 -30.5371</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-68.4468 -114.6138 -24.0249 -41.6908 -211.5240 113.6319 25.0844 -39.9528 111.7484 -23.6504</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-74184.9660 -7871.8492 -3372.2538 -1258.3556 -3446.1292 -547.5694 1788.9643 -1648.4292 2310.4107 -11716.1686 -10198.6079 -1673.1295 1394.7841 -576.0178 -2.8146</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1814.8743047</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.974E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.433E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-75.7379065,51.0292639,24.7086425,-6.1709134,-15.5933172,-22.7035964</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C24H22N8O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0072438 -0.5562039 0.2940161</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="9.40757055"
                        y3="0.71689324"
                        z3="0.73840494">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000038533 0.000032301 0.000035603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000047118 0.000010238 0.000021349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000066466 -0.000009287 -0.000003284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000073810 0.000002453 0.000018201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000018812 -0.000012997 0.000010128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000025058 -0.000020100 0.000005754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000036248 -0.000018505 0.000001552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000012597 0.000010817 -0.000019842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000022333 0.000023855 -0.000019310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000040442 -0.000040004 0.000031889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000029878 -0.000013239 -0.000024225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000031155 0.000011285 -0.000019445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000079243 -0.000014675 0.000023761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000050027 -0.000022309 0.000028491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001395 0.000004573 0.000009816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003247 0.000007212 0.000001307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000014933 0.000000793 0.000002023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000014619 -0.000014839 0.000008407</array>
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      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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                  <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(C24H22N8O6)]</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="9.40757"
                        y3="0.71689"
                        z3="0.73841"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-9.28416"
                        y3="0.02703"
                        z3="-1.1360"/>
                  <atom elementType="O"
                        id="a3"
                        x3="7.9321"
                        y3="3.9092"
                        z3="-2.58208"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-7.63523"
                        y3="4.42401"
                        z3="-2.29165"/>
                  <atom elementType="O"
                        id="a5"
                        x3="10.13883"
                        y3="4.64598"
                        z3="-2.55705"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-9.82194"
                        y3="4.84059"
                        z3="-2.96846"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.3786"
                        y3="-1.49097"
                        z3="1.10604"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.33448"
                        y3="-1.61807"
                        z3="0.71229"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.40009"
                        y3="-4.04722"
                        z3="2.59857"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.46528"
                        y3="-4.18441"
                        z3="2.18084"/>
                  <atom elementType="N"
                        id="a11"
                        x3="3.55573"
                        y3="-1.96074"
                        z3="1.49966"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-3.53343"
                        y3="-2.15395"
                        z3="0.90399"/>
                  <atom elementType="N"
                        id="a13"
                        x3="8.25664"
                        y3="2.07088"
                        z3="-0.7386"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-8.0572"
                        y3="1.93235"
                        z3="-1.58656"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.24463"
                        y3="-2.24348"
                        z3="1.43136"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.23132"
                        y3="-2.31136"
                        z3="1.22249"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.21327"
                        y3="-3.51616"
                        z3="2.16803"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.25408"
                        y3="-3.58531"
                        z3="1.95722"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.01905"
                        y3="-1.69685"
                        z3="0.99122"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.03306"
                        y3="-4.14466"
                        z3="2.40543"/>
                  <atom elementType="C"
                        id="a21"
                        x3="7.01759"
                        y3="0.32372"
                        z3="0.48458"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.90077"
                        y3="-0.0297"
                        z3="-0.63905"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.66987"
                        y3="-1.14892"
                        z3="1.13148"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.6140"
                        y3="-1.39634"
                        z3="0.36116"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.73366"
                        y3="0.79023"
                        z3="0.0824"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.5941"
                        y3="0.50151"
                        z3="-0.83468"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.10554"
                        y3="-0.88221"
                        z3="1.2270"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.04265"
                        y3="-1.26112"
                        z3="0.05129"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.5715"
                        y3="0.06856"
                        z3="0.39841"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.94836"
                        y3="-1.61291"
                        z3="1.54436"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.46166"
                        y3="-0.16778"
                        z3="-0.34371"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.91545"
                        y3="-1.93605"
                        z3="0.54888"/>
                  <atom elementType="C"
                        id="a33"
                        x3="8.30576"
                        y3="1.03954"
                        z3="0.1837"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-8.15958"
                        y3="0.62802"
                        z3="-1.13386"/>
                  <atom elementType="C"
                        id="a35"
                        x3="9.47371"
                        y3="2.80922"
                        z3="-1.0655"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-9.24466"
                        y3="2.62013"
                        z3="-2.08687"/>
                  <atom elementType="C"
                        id="a37"
                        x3="9.26126"
                        y3="3.87586"
                        z3="-2.12254"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-8.97659"
                        y3="4.05467"
                        z3="-2.49972"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.03933"
                        y3="-0.74999"
                        z3="0.44374"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.05356"
                        y3="-5.09448"
                        z3="2.95464"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.62285"
                        y3="1.73694"
                        z3="-0.46033"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.44298"
                        y3="1.43154"
                        z3="-1.39631"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.09844"
                        y3="-1.21717"
                        z3="1.54321"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-8.05271"
                        y3="-1.66334"
                        z3="0.1778"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.58103"
                        y3="0.42113"
                        z3="0.09816"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.01147"
                        y3="-2.54662"
                        z3="2.11309"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.4540"
                        y3="0.2294"
                        z3="-0.49314"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.01966"
                        y3="-2.88428"
                        z3="1.08669"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.4256"
                        y3="-4.92602"
                        z3="3.11347"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.24879"
                        y3="-3.48481"
                        z3="2.35824"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.29095"
                        y3="-3.66734"
                        z3="1.79972"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.52904"
                        y3="-5.06766"
                        z3="2.68471"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.40902"
                        y3="2.30954"
                        z3="-1.25389"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.19029"
                        y3="2.46789"
                        z3="-1.53492"/>
                  <atom elementType="H"
                        id="a55"
                        x3="10.26977"
                        y3="2.12473"
                        z3="-1.42084"/>
                  <atom elementType="H"
                        id="a56"
                        x3="9.89761"
                        y3="3.29623"
                        z3="-0.16535"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-10.05063"
                        y3="2.62452"
                        z3="-1.3261"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-9.67677"
                        y3="2.0866"
                        z3="-2.95629"/>
                  <atom elementType="H"
                        id="a59"
                        x3="7.83268"
                        y3="4.61491"
                        z3="-3.27577"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-7.49873"
                        y3="5.3694"
                        z3="-2.56861"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a3 a59" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a4 a60" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a50" order="S"/>
                  <bond atomRefs2="a9 a49" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a51" order="S"/>
                  <bond atomRefs2="a10 a52" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a54" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
                  <bond atomRefs2="a36 a58" order="S"/>
               </bondArray>
               <formula concise="C24H22N8O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">496.3067999999996</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/C24H22N8O6/c25-17-9-18(26)20(32-30-16-7-3-14(4-8-16)24(38)28-12-22(35)36)10-19(17)31-29-15-5-1-13(2-6-15)23(37)27-11-21(33)34/h1-10,27-28,33,35H,11-12,25-26H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,27,26,28,29,30,31,32,20,19,35,36,21,22,23,24,17,18,15,16,37,38,33,34,9,10,13,14,11,12,7,8,3,5,4,6,1,2/E:(1,2,3,4)(5,6,7,8)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,35)(34,36)(37,38)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,29.2,30.2,31.2,32.2,34.1,36.1,37.1,38.1/rA:60O1O1OOO1O1N2N2NNN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8;;;s7;s8;s9s15;s10s16;s15s16;s17s18;;;s11;s12;s21;s22;s21;s22;s23s25;s23s27;s24s26;s24s28;s1s13s21;s2s14s22;s13;s14;s3s5s35;s4s6s36;s19;s20;s25;s26;s27;s28;s29;s30;s31;s32;s9;s9;s10;s10;s13;s14;s35;s35;s36;s36;s3;s4;/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-12957.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=000257768-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000257768</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 14 14 14 14 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</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 14.0030740 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 0 0 0 2 2 2 2 2 2 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</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">0.000129 0.000036 0.102933 0.022412</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">-8.493515e-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">3424.8775761698</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">1000</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">135</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">135</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">C24H22N8O6</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="-9.384835"
                                 y3="0.3800"
                                 z3="-0.50497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="9.387553"
                                 y3="0.376339"
                                 z3="0.478577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.762371"
                                 y3="4.781307"
                                 z3="0.673834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.759631"
                                 y3="4.787576"
                                 z3="-0.652268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-9.974562"
                                 y3="5.446669"
                                 z3="0.397003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="9.975757"
                                 y3="5.447022"
                                 z3="-0.39303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.364393"
                                 y3="-1.844439"
                                 z3="-0.078957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.364232"
                                 y3="-1.844585"
                                 z3="0.077433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.44151"
                                 y3="-4.803591"
                                 z3="-0.077857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="2.44058"
                                 y3="-4.803241"
                                 z3="0.096302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-3.556456"
                                 y3="-2.426274"
                                 z3="-0.120138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.556282"
                                 y3="-2.426535"
                                 z3="0.119058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-8.168616"
                                 y3="2.271459"
                                 z3="0.026675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="8.167741"
                                 y3="2.272188"
                                 z3="-0.027874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.24232"
                                 y3="-2.679571"
                                 z3="-0.040074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.241917"
                                 y3="-2.679591"
                                 z3="0.044383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.238371"
                                 y3="-4.150402"
                                 z3="-0.036207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.237398"
                                 y3="-4.150384"
                                 z3="0.051014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.000116"
                                 y3="-2.008824"
                                 z3="-0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.000565"
                                 y3="-4.836264"
                                 z3="0.01016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.980656"
                                 y3="0.123189"
                                 z3="-0.213442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.981229"
                                 y3="0.121989"
                                 z3="0.203579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.656982"
                                 y3="-1.518714"
                                 z3="-0.152957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.657173"
                                 y3="-1.519121"
                                 z3="0.149053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.681454"
                                 y3="0.704509"
                                 z3="-0.16884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.68189"
                                 y3="0.703902"
                                 z3="0.173344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.096826"
                                 y3="-1.290627"
                                 z3="-0.241885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.097648"
                                 y3="-1.291959"
                                 z3="0.220824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.531044"
                                 y3="-0.099816"
                                 z3="-0.138936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.951372"
                                 y3="-2.103349"
                                 z3="-0.208343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.53115"
                                 y3="-0.100135"
                                 z3="0.146319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.951833"
                                 y3="-2.104302"
                                 z3="0.190668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-8.257644"
                                 y3="0.917214"
                                 z3="-0.246838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="8.258474"
                                 y3="0.915594"
                                 z3="0.23311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-9.373424"
                                 y3="3.096709"
                                 z3="0.000658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="9.373741"
                                 y3="3.095872"
                                 z3="-0.004985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-9.114301"
                                 y3="4.546186"
                                 z3="0.364024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="9.114065"
                                 y3="4.548016"
                                 z3="-0.357211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.000042"
                                 y3="-0.914905"
                                 z3="-0.00357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.000486"
                                 y3="-5.933625"
                                 z3="0.013698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.550747"
                                 y3="1.793459"
                                 z3="-0.183291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.552275"
                                 y3="1.792865"
                                 z3="0.197328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.102084"
                                 y3="-1.720498"
                                 z3="-0.293853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.103312"
                                 y3="-1.722084"
                                 z3="0.261277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.529261"
                                 y3="0.33729"
                                 z3="-0.109474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.036002"
                                 y3="-3.195042"
                                 z3="-0.225362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.529184"
                                 y3="0.337124"
                                 z3="0.128043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.0361"
                                 y3="-3.196125"
                                 z3="0.198846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.486212"
                                 y3="-5.821466"
                                 z3="-0.07808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.281471"
                                 y3="-4.18082"
                                 z3="-0.109276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.280564"
                                 y3="-4.180235"
                                 z3="0.121324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.485652"
                                 y3="-5.821093"
                                 z3="0.103152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.296522"
                                 y3="2.721057"
                                 z3="0.306432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.293885"
                                 y3="2.72514"
                                 z3="-0.296595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-10.141809"
                                 y3="2.699142"
                                 z3="0.693496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-9.850929"
                                 y3="3.072386"
                                 z3="-0.998616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="10.13675"
                                 y3="2.70166"
                                 z3="-0.705553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="9.858233"
                                 y3="3.064381"
                                 z3="0.990769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-7.632321"
                                 y3="5.738234"
                                 z3="0.911514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="7.628866"
                                 y3="5.746267"
                                 z3="-0.882283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a3 a59" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a60" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a38" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a50" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a51" order="S"/>
                           <bond atomRefs2="a10 a52" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a53" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a54" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a55" order="S"/>
                           <bond atomRefs2="a35 a56" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a57" order="S"/>
                           <bond atomRefs2="a36 a58" order="S"/>
                        </bondArray>
                        <formula concise="C24H22N8O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">496.3067999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H22N8O6/c25-17-9-18(26)20(32-30-16-7-3-14(4-8-16)24(38)28-12-22(35)36)10-19(17)31-29-15-5-1-13(2-6-15)23(37)27-11-21(33)34/h1-10,27-28,33,35H,11-12,25-26H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,27,26,28,29,30,31,32,20,19,35,36,21,22,23,24,17,18,15,16,37,38,33,34,9,10,13,14,11,12,7,8,3,5,4,6,1,2/E:(1,2,3,4)(5,6,7,8)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,35)(34,36)(37,38)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,29.2,30.2,31.2,32.2,34.1,36.1,37.1,38.1/rA:60O1O1OOO1O1N2N2NNN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8;;;s7;s8;s9s15;s10s16;s15s16;s17s18;;;s11;s12;s21;s22;s21;s22;s23s25;s23s27;s24s26;s24s28;s1s13s21;s2s14s22;s13;s14;s3s5s35;s4s6s36;s19;s20;s25;s26;s27;s28;s29;s30;s31;s32;s9;s9;s10;s10;s13;s14;s35;s35;s36;s36;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1022446 0.0226616 0.0186080</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= 37128 NPrTT= 193374 LenC2= 20269 LenP2D= 60475.</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= 424 RedAO= T EigKep= 2.36D-04 NBF= 424</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 424 1.00D-06 EigRej= -1.00D+00 NBFU= 424</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= 356 356 356 356 356 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">-1814.18306408344</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.09735806858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.085706014858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.41251567569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">7.684842392890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.16258654281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-7.750070867116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.65064441694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.488057874130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.48166835987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.168976057072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.85071554027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.369047180408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.86911903251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018403492240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.87165075057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002531718055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.87410377463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002453024056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.87419008078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086306159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.87420776215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017681366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.87430838425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100622103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.87411192375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000196460507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.87435323727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000241313524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.87434939718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003840090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.87435527121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005874028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.87435793845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002667238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.87435797283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.87435797922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.87435797979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.87435797991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</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">-1814.87435798</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.806563457626e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.108832543771e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.042010045935e+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=      563782 IEndB=      563782 NGot=   939524096 MDV=   939157155</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939157155 LenY=   938976938</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= 939523068 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= 570000000 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= 3.90D-14 1.00D-09 XBig12= 6.50D+03 7.22D+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= 3.90D-14 1.00D-09 XBig12= 2.14D+03 1.16D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 3.90D-14 1.00D-09 XBig12= 3.89D+00 1.63D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 3.90D-14 1.00D-09 XBig12= 2.58D-03 3.24D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">157 vectors produced by pass 4 Test12= 3.90D-14 1.00D-09 XBig12= 6.66D-07 5.34D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 5 Test12= 3.90D-14 1.00D-09 XBig12= 8.18D-11 5.36D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 3.90D-14 1.00D-09 XBig12= 8.74D-15 6.24D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 933 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 562.56 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">1074.654 -0.086 470.338 27.223 0.032 142.677</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">2236.898 -0.289 878.594 83.591 0.194 223.105</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">PT7982.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T21:05:32.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="135">-18.83852 -18.83850 -18.79017 -18.79015 -18.73516 -18.73516 -14.04888 -14.04888 -14.04320 -14.04320 -14.03641 -14.03640 -14.02486 -14.02482 -10.06480 -10.06479 -10.00695 -10.00694 -9.98352 -9.98350 -9.96783 -9.96779 -9.95188 -9.95186 -9.94985 -9.94983 -9.93077 -9.93076 -9.92915 -9.92753 -9.92751 -9.91910 -9.91909 -9.91760 -9.91757 -9.91736 -9.91669 -9.91669 -1.04211 -1.04209 -0.96316 -0.96315 -0.95019 -0.95018 -0.94749 -0.94616 -0.86977 -0.85931 -0.85588 -0.85586 -0.80403 -0.79909 -0.78104 -0.75225 -0.73154 -0.71000 -0.70791 -0.69099 -0.69087 -0.68755 -0.67808 -0.63855 -0.62568 -0.59351 -0.59189 -0.58417 -0.58165 -0.56769 -0.56591 -0.56460 -0.54598 -0.53485 -0.53067 -0.51011 -0.50784 -0.50781 -0.50241 -0.48100 -0.47554 -0.46777 -0.45374 -0.45365 -0.45163 -0.45104 -0.43278 -0.43139 -0.42922 -0.42681 -0.41472 -0.41211 -0.40668 -0.40651 -0.40305 -0.40225 -0.39804 -0.39135 -0.39047 -0.38811 -0.38727 -0.38572 -0.38543 -0.36835 -0.36701 -0.36523 -0.36368 -0.35955 -0.35930 -0.35556 -0.34975 -0.34602 -0.34268 -0.33172 -0.32536 -0.32418 -0.31934 -0.31092 -0.31015 -0.30900 -0.30164 -0.30119 -0.28185 -0.25832 -0.25829 -0.25225 -0.24322 -0.24211 -0.22838 -0.22565 -0.22553 -0.20904 -0.20885 -0.20262 -0.19574 -0.19467 -0.19077</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="289">-0.12683 -0.11159 -0.07292 -0.07290 -0.06242 -0.06217 -0.04928 -0.04894 -0.03346 -0.00228 0.01157 0.01162 0.01925 0.02291 0.05211 0.05788 0.05907 0.06168 0.08752 0.08768 0.08864 0.09856 0.09897 0.09900 0.10257 0.10313 0.10940 0.11099 0.12081 0.12143 0.13306 0.13328 0.13795 0.14119 0.15085 0.15181 0.15447 0.15615 0.16085 0.16966 0.17237 0.17387 0.17878 0.18354 0.18364 0.18471 0.18929 0.18966 0.19280 0.20207 0.20700 0.21154 0.21603 0.22638 0.22898 0.23377 0.23665 0.24141 0.24399 0.25187 0.25430 0.25439 0.25769 0.25838 0.26265 0.26305 0.26597 0.26736 0.27390 0.27781 0.28322 0.28397 0.28836 0.28849 0.29580 0.30014 0.30473 0.30495 0.31559 0.31626 0.32312 0.32317 0.32729 0.33169 0.33311 0.33757 0.33876 0.34174 0.34483 0.34509 0.35047 0.35515 0.35567 0.36294 0.36343 0.36851 0.36926 0.37068 0.37581 0.37763 0.37863 0.38108 0.38457 0.38712 0.38954 0.39548 0.39604 0.39705 0.39972 0.40353 0.41296 0.41451 0.41703 0.41968 0.42071 0.42992 0.43373 0.44523 0.44686 0.44853 0.44860 0.45066 0.45281 0.46345 0.46399 0.46784 0.47001 0.47674 0.48670 0.48902 0.49297 0.49616 0.50576 0.50604 0.51568 0.51837 0.52362 0.52787 0.54835 0.54853 0.55606 0.57088 0.57500 0.57555 0.57972 0.58367 0.58559 0.60493 0.60571 0.61487 0.61749 0.61806 0.62463 0.62862 0.63799 0.64007 0.64217 0.64726 0.65335 0.65417 0.66050 0.66202 0.66694 0.67193 0.67692 0.70345 0.70717 0.72409 0.74231 0.75237 0.75366 0.75438 0.76447 0.76553 0.76779 0.78174 0.79387 0.79848 0.80130 0.80830 0.81094 0.81217 0.82611 0.83861 0.84763 0.84816 0.86690 0.88548 0.88721 0.89068 0.89124 0.89674 0.90261 0.92104 0.92733 0.93001 0.94701 0.95451 0.97273 0.98098 0.98937 0.99130 0.99324 0.99728 1.00723 1.01910 1.02232 1.03908 1.03915 1.05196 1.05671 1.05675 1.06818 1.07097 1.08646 1.09616 1.09782 1.11762 1.13143 1.13900 1.16031 1.16347 1.17996 1.20683 1.22078 1.22314 1.25170 1.25190 1.27378 1.29730 1.31207 1.31325 1.33849 1.35485 1.36309 1.42328 1.43146 1.43248 1.44431 1.46217 1.46772 1.49756 1.49867 1.54421 1.55859 1.55962 1.60558 1.65256 1.65259 1.69929 1.69933 22.24904 22.27016 22.27122 22.36855 22.36865 22.50147 22.50169 22.54033 22.55647 22.55658 22.56394 22.56437 22.58400 22.58615 22.58849 22.64344 22.65599 22.65698 22.69177 22.71266 22.71379 22.75260 22.77001 22.77106 31.47167 31.47876 31.49334 31.49603 31.49844 31.50510 31.57655 31.60624 41.41812 41.41813 41.50397 41.50399 41.56255 41.56256</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 N N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.286614 -0.286710 -0.451493 -0.451505 -0.214360 -0.214358 -0.060511 -0.060433 -0.664867 -0.664956 -0.239521 -0.239782 -0.422553 -0.422641 0.001849 0.001622 0.465093 0.465235 -0.472582 -0.567686 0.286018 0.286138 0.260726 0.260947 -0.318849 -0.318853 -0.343985 -0.343924 -0.345138 -0.375161 -0.345182 -0.375192 0.183392 0.183576 -0.385816 -0.385873 0.180557 0.180519 0.272248 0.218022 0.208328 0.208243 0.278114 0.278140 0.274372 0.239227 0.274365 0.239225 0.300720 0.384362 0.384412 0.300693 0.361706 0.361669 0.282823 0.281921 0.282955 0.281882 0.394725 0.394720</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O O O O N N N N N N 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="38">-0.286614 -0.286710 -0.056769 -0.056785 -0.214360 -0.214358 -0.060511 -0.060433 0.020215 0.020150 -0.239521 -0.239782 -0.060847 -0.060972 0.001849 0.001622 0.465093 0.465235 -0.200334 -0.349663 0.286018 0.286138 0.260726 0.260947 -0.110521 -0.110610 -0.065871 -0.065784 -0.070766 -0.135933 -0.070817 -0.135966 0.183392 0.183576 0.178929 0.178964 0.180557 0.180519</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">-3.34701874e-03 -6.28672498e-01 2.62579602e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.07465431e+03 -8.60133282e-02 4.70337851e+02 2.72229799e+01 3.16378958e-02 1.42677312e+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">-2.4783 -0.0007 0.0011 0.0014 1.4107 2.7580 8.3670 12.5087 14.5927</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>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="174">8.3389 12.4575 14.5927 22.2958 27.3675 29.4096 31.6290 36.6200 39.9774 40.6824 55.7243 57.8836 66.0646 76.1414 81.5188 86.8836 129.1621 136.8589 141.0767 164.0949 175.0512 185.7385 193.7256 207.6103 233.8671 245.9049 259.7892 263.8644 264.6167 284.2345 331.4087 342.8067 345.9596 349.1374 349.3235 370.4939 405.8451 407.0081 413.7265 421.2472 433.4991 448.8104 457.9491 486.5457 488.2115 492.4399 506.4913 522.1758 525.2670 535.9644 542.3861 549.4114 549.6131 550.4413 555.5707 575.0359 579.4760 580.0688 608.7978 630.1240 632.8744 645.4254 649.2345 649.4355 684.6297 685.2064 705.6691 722.2393 722.7283 742.4889 768.8494 769.1653 771.1081 794.6521 801.3990 839.4920 839.5825 843.9343 844.2698 869.9532 870.0284 870.7123 871.7051 895.2821 903.2966 931.9099 932.0786 936.4670 977.8283 977.8836 981.2995 981.5250 997.6071 997.8318 1000.7160 1000.7764 1070.4608 1070.7174 1077.6469 1078.1121 1082.1526 1109.7856 1111.5562 1131.7911 1144.8470 1153.9097 1159.2007 1165.6753 1169.5566 1200.7750 1209.5208 1209.5671 1237.5263 1247.1507 1255.0991 1255.9257 1259.8904 1289.1134 1298.0340 1298.9215 1307.9274 1307.9589 1313.5402 1322.3510 1334.1104 1334.4063 1359.9376 1375.3282 1376.4198 1420.9759 1421.1307 1429.5870 1457.8448 1457.9579 1468.3802 1469.2548 1477.1771 1501.2913 1501.5231 1502.1807 1536.5010 1552.2002 1553.1622 1567.9126 1580.6257 1593.1260 1594.2880 1610.6137 1611.6833 1647.3835 1686.1302 1686.3534 2988.5097 2988.7481 3024.3500 3024.3608 3079.7961 3085.1884 3118.2781 3121.5979 3121.9838 3145.6657 3145.6704 3167.8819 3167.8915 3172.8418 3172.8906 3174.4808 3530.5411 3530.7267 3569.5075 3569.8180 3598.9500 3599.6481</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="174">7.9134 6.6667 8.8472 5.2655 4.4102 7.0312 8.5319 4.3882 5.2674 7.0518 7.0085 5.0785 6.7528 6.9488 5.5668 6.8053 4.2027 8.0308 3.5210 7.3449 6.6213 4.4942 5.8214 5.5237 5.4260 6.5759 7.4725 8.8129 8.5633 5.9601 6.9057 5.5165 3.2867 6.6809 5.8038 6.0457 3.1508 2.9296 5.0370 3.5081 5.8711 4.6798 2.8609 2.2539 1.8408 4.3083 6.5093 3.1295 3.1467 4.2890 4.1253 1.2277 4.2807 4.3809 5.8227 1.5326 1.2271 1.2843 5.2787 7.0075 6.6026 7.3613 1.4613 1.4588 4.1321 4.0009 6.5469 7.8861 6.7503 1.9496 4.5593 3.9601 7.1899 5.9891 6.1992 1.3440 1.3462 2.3336 2.9203 1.6922 1.6896 4.4915 4.7854 6.5745 7.6676 1.1489 1.1035 1.4645 1.9049 1.9217 1.4377 1.4285 1.6906 1.7174 1.9836 2.0213 3.8578 3.9034 2.2167 2.1967 1.6676 1.4337 1.3370 2.2118 1.2792 1.8020 1.9665 2.7803 1.8538 2.3821 1.0829 1.0843 2.8740 2.2048 2.0015 1.8071 3.3818 1.7778 1.6879 1.6475 1.8612 1.8535 5.8722 8.3235 1.7483 1.7806 4.6260 5.7141 5.7289 4.4723 4.5080 3.3251 1.1275 1.1252 1.9686 2.0104 3.1473 2.7320 2.6205 2.4895 6.1360 6.2751 7.3176 1.6422 1.7732 6.9062 5.1131 5.6578 5.3098 7.6439 9.1836 9.1939 1.0605 1.0604 1.0988 1.0987 1.0696 1.0707 1.0905 1.0892 1.0892 1.0883 1.0883 1.0960 1.0960 1.0941 1.0941 1.0915 1.0644 1.0644 1.0778 1.0778 1.0855 1.0855</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="174">0.0003 0.0006 0.0011 0.0015 0.0019 0.0036 0.0050 0.0035 0.0050 0.0069 0.0128 0.0100 0.0174 0.0237 0.0218 0.0303 0.0413 0.0886 0.0413 0.1165 0.1195 0.0914 0.1287 0.1403 0.1748 0.2343 0.2971 0.3615 0.3533 0.2837 0.4469 0.3820 0.2318 0.4798 0.4173 0.4889 0.3058 0.2859 0.5080 0.3668 0.6500 0.5554 0.3535 0.3144 0.2585 0.6155 0.9838 0.5028 0.5115 0.7259 0.7150 0.2183 0.7619 0.7820 1.0589 0.2986 0.2428 0.2546 1.1527 1.6393 1.5581 1.8067 0.3629 0.3625 1.1411 1.1068 1.9208 2.4237 2.0774 0.6333 1.5879 1.3804 2.5189 2.2283 2.3457 0.5581 0.5591 0.9793 1.2264 0.7545 0.7535 2.0063 2.1424 3.1048 3.6861 0.5879 0.5649 0.7567 1.0731 1.0827 0.8157 0.8109 0.9913 1.0075 1.1704 1.1928 2.6046 2.6366 1.5167 1.5043 1.1506 1.0404 0.9733 1.6693 0.9878 1.4137 1.5569 2.2258 1.4940 2.0236 0.9334 0.9347 2.5932 2.0205 1.8576 1.6794 3.1627 1.7407 1.6756 1.6378 1.8759 1.8682 5.9695 8.5753 1.8333 1.8681 5.0408 6.3681 6.3947 5.3205 5.3641 4.0038 1.4118 1.4092 2.5009 2.5569 4.0462 3.6279 3.4809 3.3098 8.5350 8.9077 10.4004 2.3785 2.6101 10.3274 7.6572 8.6474 8.1262 12.2223 15.3831 15.4046 5.5803 5.5808 5.9215 5.9212 5.9774 6.0046 6.2473 6.2535 6.2549 6.3451 6.3451 6.4802 6.4802 6.4895 6.4896 6.4806 7.8171 7.8180 8.0914 8.0927 8.2835 8.2868</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="174">0.1102 4.6296 0.5687 1.2254 0.0107 0.4025 6.6253 0.8927 0.1534 11.4592 0.0030 2.4556 0.2070 5.1093 0.0304 5.0003 0.0008 0.3879 2.9996 2.3700 1.5539 0.2152 4.6788 2.8610 5.9031 5.2832 0.0007 7.9576 4.7230 0.4718 3.4168 0.7722 20.0852 14.2436 6.1832 7.2886 11.0657 0.0397 25.2581 0.0206 0.4805 4.2817 30.1019 8.8327 79.6345 1.2380 13.3279 9.8713 19.1446 49.5566 4.8419 187.0476 53.7429 8.5229 25.7232 0.3961 96.7935 9.2051 74.1193 0.1161 21.9618 2.2819 33.6397 313.5389 0.3203 97.2339 27.1116 0.5826 3.1026 7.9939 0.4737 31.9264 0.0628 0.5770 2.4737 10.6337 20.1332 48.9739 20.3683 65.9686 2.5896 147.8098 4.0243 9.5871 1.1838 224.2840 18.8846 10.4515 0.4681 3.4213 0.0813 1.6090 3.1032 3.1375 0.7887 0.8331 40.8281 14.9775 168.8081 106.5928 3.3515 16.0432 46.6488 218.4548 2.7286 13.7083 0.1713 9.3748 21.7526 0.4999 0.5677 0.0903 0.0441 339.7067 85.6840 141.7407 15.9739 52.2661 241.0572 3.4630 3.1546 129.2791 1613.8345 104.9822 51.9087 4.7620 106.0412 16.1691 0.2488 1.0934 7.2010 76.0487 36.4142 16.0029 480.2757 438.3589 141.2440 208.5339 52.8194 463.3935 0.3614 227.6652 24.5291 67.8226 281.0353 201.2788 159.4441 200.1684 0.2499 1067.4377 394.5500 265.3497 38.7639 39.7921 4.2416 4.8668 223.9500 136.3124 41.3888 31.4171 36.9972 2.9597 4.4921 2.8041 10.2473 1.9738 2.1891 0.0468 30.8520 30.8485 39.0976 55.7520 16.7523 107.4431</array>
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