<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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:run.date">
                  <scalar dataType="xsd:string">11-Jul-2024</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:nactiveatoms">
                  <scalar dataType="xsd:integer">59</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">59</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">b3lyp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">empiricaldispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(pcm,solvent=generic,read)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=maxcyc=512</scalar>
               </parameter>
            </parameterList>
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                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        y3="-0.23065"
                        z3="-0.39304"/>
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                        x3="-1.7416"
                        y3="0.12771"
                        z3="0.23244"/>
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                        id="a3"
                        x3="-2.67824"
                        y3="0.80307"
                        z3="-0.56773"/>
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                        id="a4"
                        x3="-2.02198"
                        y3="-0.0495"
                        z3="1.5932"/>
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                        id="a5"
                        x3="-3.87799"
                        y3="1.26025"
                        z3="-0.0378"/>
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                        x3="-2.46049"
                        y3="0.9704"
                        z3="-1.61669"/>
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                        x3="-3.22089"
                        y3="0.39932"
                        z3="2.14341"/>
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                        x3="-1.30288"
                        y3="-0.53678"
                        z3="2.2411"/>
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                        x3="-4.13622"
                        y3="1.0441"
                        z3="1.31654"/>
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                        x3="-4.6056"
                        y3="1.77626"
                        z3="-0.65141"/>
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                        y3="0.2599"
                        z3="3.19365"/>
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                        z3="0.88971"/>
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                        x3="0.17846"
                        y3="-4.32029"
                        z3="1.91361"/>
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                        x3="-0.5335"
                        y3="-0.81429"
                        z3="-1.80939"/>
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                        x3="0.37637"
                        y3="-0.47206"
                        z3="-2.81522"/>
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                        x3="-1.52845"
                        y3="-1.75659"
                        z3="-2.09843"/>
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                        x3="0.28231"
                        y3="-1.05345"
                        z3="-4.07973"/>
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                        x3="1.15471"
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                        z3="-2.60769"/>
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                        x3="-1.6146"
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                        z3="-3.36327"/>
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                        y3="-2.03786"
                        z3="-1.33805"/>
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                        y3="-1.99238"
                        z3="-4.37951"/>
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                        x3="0.9992"
                        y3="-0.77131"
                        z3="-4.84753"/>
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                        x3="-2.39768"
                        y3="-3.0622"
                        z3="-3.56381"/>
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                        x3="0.36156"
                        y3="0.9837"
                        z3="-0.55235"/>
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                        x3="0.50251"
                        y3="1.82761"
                        z3="0.60719"/>
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                        id="a34"
                        x3="-0.41727"
                        y3="2.41132"
                        z3="0.73968"/>
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                        x3="0.65063"
                        y3="1.22539"
                        z3="1.51155"/>
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                        x3="1.68963"
                        y3="2.71858"
                        z3="0.36278"/>
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                        x3="2.88693"
                        y3="2.53652"
                        z3="1.06119"/>
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                        x3="1.62658"
                        y3="3.72345"
                        z3="-0.61137"/>
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                        x3="3.99459"
                        y3="3.34497"
                        z3="0.79799"/>
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                        x3="2.95616"
                        y3="1.75576"
                        z3="1.81544"/>
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                        x3="2.7343"
                        y3="4.52483"
                        z3="-0.87573"/>
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                        x3="0.70467"
                        y3="3.86911"
                        z3="-1.16909"/>
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                        x3="3.9369"
                        y3="4.3523"
                        z3="-0.17253"/>
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                        id="a44"
                        x3="4.91658"
                        y3="3.18857"
                        z3="1.35309"/>
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                        id="a45"
                        x3="2.66858"
                        y3="5.29843"
                        z3="-1.63754"/>
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                        x3="5.12287"
                        y3="5.24894"
                        z3="-0.43989"/>
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                        x3="5.20225"
                        y3="5.50084"
                        z3="-1.50309"/>
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                        y3="6.1946"
                        z3="0.11084"/>
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                        x3="6.06117"
                        y3="4.7778"
                        z3="-0.12955"/>
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                        y3="-2.59404"
                        z3="-5.75977"/>
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                        x3="-1.4826"
                        y3="-1.98662"
                        z3="-6.39966"/>
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                        id="a52"
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                        y3="-2.65291"
                        z3="-6.25439"/>
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                        id="a53"
                        x3="-1.25532"
                        y3="-3.60208"
                        z3="-5.72315"/>
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                        x3="-5.40406"
                        y3="1.51748"
                        z3="1.88684"/>
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                        x3="-6.1973"
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                        z3="1.13672"/>
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                        y3="1.31879"
                        z3="3.08572"/>
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                        y3="-4.19927"
                        z3="2.36433"/>
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                        z3="2.7822"/>
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                        id="a59"
                        x3="4.01674"
                        y3="-3.98255"
                        z3="2.48741"/>
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               <bondArray>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a54" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a19 a57" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
               </bondArray>
               <formula concise="C28H24N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">444.3099999999998</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=1/C28H24N2O5/c1-20-3-7-22(8-4-20)19-35-28(23-9-5-21(2)6-10-23,24-11-15-26(16-12-24)29(31)32)25-13-17-27(18-14-25)30(33)34/h3-18H,19H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:46,50,39,41,25,27,37,38,23,24,3,4,13,14,5,7,15,17,33,43,29,36,22,2,12,9,19,1,54,57,55,56,58,59,32/E:(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(24,25)(26,27)(29,30)(31,32,33,34)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,31.1,32.1,33.1,34.1/rA:59nCC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHOCHHC3C3C3C3HC3HC3HHCHHHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s1;s32;s33;s33;s33;s36;s36;s37;s37;s38;s38;s39s41;s39;s41;s43;s46;s46;s46;s29;s50;s50;s50;s9;s54;s54;s19;s57;s57;/rC:-.3824,-.2306,-.393;-1.7416,.1277,.2324;-2.6782,.8031,-.5677;-2.022,-.0495,1.5932;-3.878,1.2603,-.0378;-2.4605,.9704,-1.6167;-3.2209,.3993,2.1434;-1.3029,-.5368,2.2411;-4.1362,1.0441,1.3165;-4.6056,1.7763,-.6514;-3.4439,.2599,3.1936;.4417,-1.2641,.4027;1.8238,-1.0826,.551;-.1413,-2.4451,.8897;2.6059,-2.037,1.1939;2.2893,-.189,.1532;.6245,-3.4104,1.5324;-1.205,-2.6169,.7674;1.9939,-3.19,1.6817;3.673,-1.8985,1.3156;.1785,-4.3203,1.9136;-.5335,-.8143,-1.8094;.3764,-.4721,-2.8152;-1.5285,-1.7566,-2.0984;.2823,-1.0534,-4.0797;1.1547,.2528,-2.6077;-1.6146,-2.3348,-3.3633;-2.2513,-2.0379,-1.338;-.7127,-1.9924,-4.3795;.9992,-.7713,-4.8475;-2.3977,-3.0622,-3.5638;.3616,.9837,-.5524;.5025,1.8276,.6072;-.4173,2.4113,.7397;.6506,1.2254,1.5115;1.6896,2.7186,.3628;2.8869,2.5365,1.0612;1.6266,3.7235,-.6114;3.9946,3.345,.798;2.9562,1.7558,1.8154;2.7343,4.5248,-.8757;.7047,3.8691,-1.1691;3.9369,4.3523,-.1725;4.9166,3.1886,1.3531;2.6686,5.2984,-1.6375;5.1229,5.2489,-.4399;5.2023,5.5008,-1.5031;5.0327,6.1946,.1108;6.0612,4.7778,-.1295;-.8288,-2.594,-5.7598;-1.4826,-1.9866,-6.3997;.1465,-2.6529,-6.2544;-1.2553,-3.6021,-5.7232;-5.4041,1.5175,1.8868;-6.1973,2.0892,1.1367;-5.6093,1.3188,3.0857;2.8092,-4.1993,2.3643;2.2461,-5.2137,2.7822;4.0167,-3.9825,2.4874;</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-64548.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">nprocshared=24</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=41GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=generi</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/38=1,40=2/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2203,72=-2,74=-5,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=512,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=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">Single point</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 12 1 1 1 14 16 16 14 16 16</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 14.0030740 15.9949146 15.9949146</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 1 1 2 0 0 2 0 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="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:integer" dictRef="cc:uniqatoms">59</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
               </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="8">NBasis= 914 RedAO= T EigKep= 1.01D-06 NBF= 914</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 905 1.00D-06 EigRej= 7.86D-07 NBFU= 905</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0686357213</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">PMMA</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">3.900000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.222000</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-0.382391"
                                 y3="-0.230646"
                                 z3="-0.39304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.741604"
                                 y3="0.127707"
                                 z3="0.23244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.678239"
                                 y3="0.803069"
                                 z3="-0.567727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.021983"
                                 y3="-0.049499"
                                 z3="1.593198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.877987"
                                 y3="1.260251"
                                 z3="-0.037797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-2.46049"
                                 y3="0.970395"
                                 z3="-1.616686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.220892"
                                 y3="0.399317"
                                 z3="2.143407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.302879"
                                 y3="-0.536781"
                                 z3="2.241102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.136219"
                                 y3="1.044098"
                                 z3="1.316544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-4.605597"
                                 y3="1.776261"
                                 z3="-0.65141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.443944"
                                 y3="0.259897"
                                 z3="3.193645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.441686"
                                 y3="-1.26406"
                                 z3="0.402712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.823797"
                                 y3="-1.082652"
                                 z3="0.550956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.14128"
                                 y3="-2.445089"
                                 z3="0.889706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.60592"
                                 y3="-2.037025"
                                 z3="1.193891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.289276"
                                 y3="-0.18904"
                                 z3="0.153249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.624534"
                                 y3="-3.410433"
                                 z3="1.532432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.205007"
                                 y3="-2.616912"
                                 z3="0.767436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.993931"
                                 y3="-3.190053"
                                 z3="1.681649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.672953"
                                 y3="-1.89847"
                                 z3="1.31556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.178463"
                                 y3="-4.320289"
                                 z3="1.913612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.533496"
                                 y3="-0.81429"
                                 z3="-1.809387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.376368"
                                 y3="-0.472059"
                                 z3="-2.81522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.528453"
                                 y3="-1.756587"
                                 z3="-2.098429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.282307"
                                 y3="-1.053448"
                                 z3="-4.079727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.154711"
                                 y3="0.252785"
                                 z3="-2.607687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.614596"
                                 y3="-2.334748"
                                 z3="-3.363274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.251266"
                                 y3="-2.037859"
                                 z3="-1.338054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.71265"
                                 y3="-1.992384"
                                 z3="-4.379508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.999197"
                                 y3="-0.771306"
                                 z3="-4.847526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.397676"
                                 y3="-3.062195"
                                 z3="-3.563805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.361562"
                                 y3="0.983695"
                                 z3="-0.552354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="0.502513"
                                 y3="1.827612"
                                 z3="0.60719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.41727"
                                 y3="2.411317"
                                 z3="0.739683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.650633"
                                 y3="1.225389"
                                 z3="1.511552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="1.689625"
                                 y3="2.718575"
                                 z3="0.362775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="2.886931"
                                 y3="2.536519"
                                 z3="1.061193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="1.62658"
                                 y3="3.723451"
                                 z3="-0.611374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="3.99459"
                                 y3="3.344971"
                                 z3="0.797993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.956164"
                                 y3="1.75576"
                                 z3="1.815444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="2.7343"
                                 y3="4.524832"
                                 z3="-0.875729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.704665"
                                 y3="3.869105"
                                 z3="-1.169086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="3.9369"
                                 y3="4.352297"
                                 z3="-0.172534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.916575"
                                 y3="3.188566"
                                 z3="1.353093">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.668579"
                                 y3="5.29843"
                                 z3="-1.637544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a46"
                                 x3="5.122869"
                                 y3="5.248941"
                                 z3="-0.439892">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.20225"
                                 y3="5.50084"
                                 z3="-1.503091">
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                           <atom elementType="H"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.061167"
                                 y3="4.777796"
                                 z3="-0.12955">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a50"
                                 x3="-0.828789"
                                 y3="-2.594044"
                                 z3="-5.759773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.482603"
                                 y3="-1.986615"
                                 z3="-6.399662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.146456"
                                 y3="-2.652905"
                                 z3="-6.254386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.255324"
                                 y3="-3.602079"
                                 z3="-5.72315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a54"
                                 x3="-5.404059"
                                 y3="1.517475"
                                 z3="1.886843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a55"
                                 x3="-6.197298"
                                 y3="2.089164"
                                 z3="1.136718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a56"
                                 x3="-5.60928"
                                 y3="1.318793"
                                 z3="3.085716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a57"
                                 x3="2.809185"
                                 y3="-4.19927"
                                 z3="2.364328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a58"
                                 x3="2.246082"
                                 y3="-5.213661"
                                 z3="2.782199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a59"
                                 x3="4.016742"
                                 y3="-3.982553"
                                 z3="2.48741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a54" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a19 a57" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a30" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a41" order="S"/>
                           <bond atomRefs2="a38 a42" order="S"/>
                           <bond atomRefs2="a39 a44" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a41 a45" order="S"/>
                           <bond atomRefs2="a43 a46" order="S"/>
                           <bond atomRefs2="a46 a49" order="S"/>
                           <bond atomRefs2="a46 a47" order="S"/>
                           <bond atomRefs2="a46 a48" order="S"/>
                           <bond atomRefs2="a50 a52" order="S"/>
                           <bond atomRefs2="a50 a51" order="S"/>
                           <bond atomRefs2="a50 a53" order="S"/>
                           <bond atomRefs2="a54 a55" order="S"/>
                           <bond atomRefs2="a54 a56" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                        </bondArray>
                        <formula concise="C28H24N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">444.3099999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C28H24N2O5/c1-20-3-7-22(8-4-20)19-35-28(23-9-5-21(2)6-10-23,24-11-15-26(16-12-24)29(31)32)25-13-17-27(18-14-25)30(33)34/h3-18H,19H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:46,50,39,41,25,27,37,38,23,24,3,4,13,14,5,7,15,17,33,43,29,36,22,2,12,9,19,1,54,57,55,56,58,59,32/E:(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(24,25)(26,27)(29,30)(31,32,33,34)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,31.1,32.1,33.1,34.1/rA:59nCC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHOCHHC3C3C3C3HC3HC3HHCHHHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s1;s32;s33;s33;s33;s36;s36;s37;s37;s38;s38;s39s41;s39;s41;s43;s46;s46;s46;s29;s50;s50;s50;s9;s54;s54;s19;s57;s57;/rC:-.3824,-.2306,-.393;-1.7416,.1277,.2324;-2.6782,.8031,-.5677;-2.022,-.0495,1.5932;-3.878,1.2603,-.0378;-2.4605,.9704,-1.6167;-3.2209,.3993,2.1434;-1.3029,-.5368,2.2411;-4.1362,1.0441,1.3165;-4.6056,1.7763,-.6514;-3.4439,.2599,3.1936;.4417,-1.2641,.4027;1.8238,-1.0827,.551;-.1413,-2.4451,.8897;2.6059,-2.037,1.1939;2.2893,-.189,.1532;.6245,-3.4104,1.5324;-1.205,-2.6169,.7674;1.9939,-3.1901,1.6816;3.673,-1.8985,1.3156;.1785,-4.3203,1.9136;-.5335,-.8143,-1.8094;.3764,-.4721,-2.8152;-1.5285,-1.7566,-2.0984;.2823,-1.0534,-4.0797;1.1547,.2528,-2.6077;-1.6146,-2.3347,-3.3633;-2.2513,-2.0379,-1.3381;-.7127,-1.9924,-4.3795;.9992,-.7713,-4.8475;-2.3977,-3.0622,-3.5638;.3616,.9837,-.5524;.5025,1.8276,.6072;-.4173,2.4113,.7397;.6506,1.2254,1.5116;1.6896,2.7186,.3628;2.8869,2.5365,1.0612;1.6266,3.7235,-.6114;3.9946,3.345,.798;2.9562,1.7558,1.8154;2.7343,4.5248,-.8757;.7047,3.8691,-1.1691;3.9369,4.3523,-.1725;4.9166,3.1886,1.3531;2.6686,5.2984,-1.6375;5.1229,5.2489,-.4399;5.2023,5.5008,-1.5031;5.0327,6.1946,.1108;6.0612,4.7778,-.1295;-.8288,-2.594,-5.7598;-1.4826,-1.9866,-6.3997;.1465,-2.6529,-6.2544;-1.2553,-3.6021,-5.7232;-5.4041,1.5175,1.8868;-6.1973,2.0892,1.1367;-5.6093,1.3188,3.0857;2.8092,-4.1993,2.3643;2.2461,-5.2137,2.7822;4.0167,-3.9826,2.4874;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0926959 0.0813778 0.0681710</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= 867 867 870 873 873 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1566.39790458305</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1566.74286517913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.344960596073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.29866334944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.555798170310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.33719860010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038535250660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.35414141581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016942815710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.35617693858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002035522770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.35641419656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000237257984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.35642937373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015177169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.35643160323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002229503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.35643214044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000537211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.35643219355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.35643219768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.35643219776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.35643219785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.35643219766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.35643219761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000052</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">-1567.35643220</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.560630114728e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.065756898102e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.025695042793e+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=     2996621 IEndB=     2996621 NGot=  5502926848 MDV=  5501094946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  5501094946 LenY=  5500193396</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 512 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11159.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-07-11T13:15:13.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="118">-14.57018 -14.56757 -10.27704 -10.25419 -10.25043 -10.23515 -10.22327 -10.22263 -10.21648 -10.21519 -10.21390 -10.21326 -10.21006 -10.20790 -10.20764 -10.20386 -10.19838 -10.19351 -10.19310 -10.19041 -10.18750 -10.18507 -10.18347 -10.18297 -10.18261 -10.18108 -10.18086 -10.18072 -10.17254 -10.17204 -1.24867 -1.24577 -1.07527 -1.07220 -1.06259 -0.91063 -0.90477 -0.87750 -0.86993 -0.84500 -0.82387 -0.80417 -0.78972 -0.78680 -0.78388 -0.75772 -0.75648 -0.75522 -0.72520 -0.71926 -0.70013 -0.67060 -0.65168 -0.64695 -0.64450 -0.62049 -0.61924 -0.61213 -0.60312 -0.58589 -0.58532 -0.58076 -0.57749 -0.55464 -0.55202 -0.54101 -0.53856 -0.53371 -0.52775 -0.52465 -0.50475 -0.49311 -0.48984 -0.48468 -0.47902 -0.47311 -0.47053 -0.46777 -0.46325 -0.45938 -0.45736 -0.44217 -0.43944 -0.43641 -0.43036 -0.42945 -0.42688 -0.42592 -0.41181 -0.40598 -0.40309 -0.39660 -0.39177 -0.38881 -0.38433 -0.38016 -0.36597 -0.36442 -0.36170 -0.35338 -0.35239 -0.34868 -0.33770 -0.33662 -0.33543 -0.33419 -0.33342 -0.31714 -0.31468 -0.30277 -0.29403 -0.29136 -0.28865 -0.28476 -0.26555 -0.26518 -0.25345 -0.25007</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="782">-0.11771 -0.11495 -0.04965 -0.04570 -0.03686 -0.03168 -0.02542 -0.02298 -0.01838 -0.00922 -0.00854 0.00374 0.00583 0.00803 0.01359 0.01998 0.02248 0.02473 0.02653 0.03208 0.03497 0.03798 0.04266 0.04403 0.04578 0.04887 0.04956 0.05317 0.05654 0.05986 0.06431 0.06814 0.07140 0.07333 0.07564 0.07770 0.08191 0.08624 0.08827 0.08986 0.09206 0.09417 0.09780 0.10094 0.10278 0.10559 0.10718 0.10906 0.11018 0.11255 0.11437 0.11678 0.11939 0.12080 0.12310 0.12621 0.12672 0.12966 0.13186 0.13499 0.13932 0.14083 0.14099 0.14371 0.14616 0.14725 0.14992 0.15172 0.15258 0.15369 0.15618 0.15859 0.16118 0.16263 0.16445 0.16596 0.16817 0.17203 0.17271 0.17492 0.17608 0.17835 0.18288 0.18383 0.18516 0.18850 0.18894 0.19314 0.19439 0.19540 0.19648 0.19814 0.19939 0.20184 0.20215 0.20436 0.20580 0.20727 0.20765 0.21245 0.21370 0.21560 0.21702 0.21761 0.22268 0.22402 0.22568 0.22739 0.22800 0.22955 0.23121 0.23507 0.23618 0.23786 0.23965 0.24083 0.24181 0.24377 0.24591 0.24801 0.25142 0.25276 0.25546 0.25617 0.26000 0.26110 0.26190 0.26441 0.26609 0.26868 0.27096 0.27147 0.27383 0.27600 0.27896 0.28057 0.28153 0.28582 0.28785 0.28947 0.29122 0.29240 0.29551 0.29612 0.29756 0.29895 0.30145 0.30323 0.30591 0.30986 0.31058 0.31412 0.31666 0.31775 0.32262 0.32551 0.32634 0.32783 0.33080 0.33488 0.33624 0.33873 0.34198 0.34416 0.34466 0.34823 0.35009 0.35417 0.35991 0.36094 0.36412 0.36581 0.36756 0.37351 0.37585 0.37828 0.38428 0.38613 0.38894 0.39055 0.39544 0.40082 0.40367 0.40775 0.41259 0.41922 0.42305 0.42632 0.43070 0.43433 0.44051 0.44709 0.45055 0.45320 0.45697 0.45823 0.46881 0.47260 0.47679 0.48441 0.48698 0.49739 0.50496 0.50565 0.51076 0.51610 0.52294 0.52508 0.52817 0.53430 0.54221 0.54512 0.55000 0.55245 0.55734 0.55901 0.56193 0.56235 0.56805 0.57073 0.57454 0.57811 0.58439 0.58968 0.59285 0.59566 0.60326 0.60477 0.61012 0.61858 0.62178 0.62642 0.62916 0.63266 0.63431 0.63684 0.63745 0.64068 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                  </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="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">C C C C C H C H C H H C C C C H C H C H H C C C C H C H C H H O C H H C C C C H C H C H H C H H H C H H H N O O N O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">1.112637 0.739365 -0.324975 -0.536344 -0.488135 0.169725 -0.503918 0.177750 0.141674 0.172997 0.171667 1.036453 -0.186559 -0.280451 -0.707136 0.178601 -0.551306 0.152167 -0.152706 0.171639 0.171092 0.621709 0.073941 -0.090376 -1.021428 0.162798 -1.142434 0.131743 0.745952 0.132699 0.132957 0.158836 -0.385079 0.206404 0.155103 0.207631 -0.169241 0.036636 -0.731384 0.141587 -0.604365 0.134678 0.736690 0.132510 0.134457 -0.545787 0.149989 0.174111 0.146937 -0.396045 0.174914 0.150536 0.149706 -0.247069 -0.019720 -0.020435 -0.229931 -0.024569 -0.028898</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9130 2.7886 -5.2657</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2581</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-245.9249 -223.7288 -205.3928</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">43.6895 6.8199 11.7490</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.9094 1.2867 19.6227 43.6895 6.8199 11.7490</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">281.4733 167.3697 -88.1093 -57.8081 12.0525 -148.7575 0.6336 8.2097 -125.9937 81.8822</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12448.0271 -9466.3338 -5605.7669 1004.2838 614.1946 620.8599 327.8184 62.4188 202.7767 -3505.0154 -3121.0113 -2681.6644 1.7477 -285.9411 232.9377</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-KIMIK2191</scalar>
                           <formula concise="C 28.0 H 24.0 N 2.0 O 5.0" formalCharge="0">
                              <atomArray count="28.0 24.0 2.0 5.0" elementType="C H N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">EGARCIAP</scalar>
                           <scalar dataType="xsd:date">2024-07-11T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Single point</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G09RevD.01</scalar>
                           <scalar dataType="xsd:string">HF=-1567.3564322</scalar>
                           <scalar dataType="xsd:string">RMSD=6.080e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=0.7526439,1.0971087,-2.0717045</scalar>
                           <scalar dataType="xsd:string">Quadrupole=-15.5456609,0.956636,14.5890248,32.4821051,5.0704158,8.7351008</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C28H24N2O5)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="C" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.382391</scalar>
                           <scalar dataType="xsd:string">-0.230646</scalar>
                           <scalar dataType="xsd:string">-0.39304</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.741604</scalar>
                           <scalar dataType="xsd:string">0.127707</scalar>
                           <scalar dataType="xsd:string">0.23244</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.678239</scalar>
                           <scalar dataType="xsd:string">0.803069</scalar>
                           <scalar dataType="xsd:string">-0.567727</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.021983</scalar>
                           <scalar dataType="xsd:string">-0.049499</scalar>
                           <scalar dataType="xsd:string">1.593198</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.877987</scalar>
                           <scalar dataType="xsd:string">1.260251</scalar>
                           <scalar dataType="xsd:string">-0.037797</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.46049</scalar>
                           <scalar dataType="xsd:string">0.970395</scalar>
                           <scalar dataType="xsd:string">-1.616686</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.220892</scalar>
                           <scalar dataType="xsd:string">0.399317</scalar>
                           <scalar dataType="xsd:string">2.143407</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.302879</scalar>
                           <scalar dataType="xsd:string">-0.536781</scalar>
                           <scalar dataType="xsd:string">2.241102</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.136219</scalar>
                           <scalar dataType="xsd:string">1.044098</scalar>
                           <scalar dataType="xsd:string">1.316544</scalar>
                        </list>
                        <list type="molecule">
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                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.605597</scalar>
                           <scalar dataType="xsd:string">1.776261</scalar>
                           <scalar dataType="xsd:string">-0.65141</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.443944</scalar>
                           <scalar dataType="xsd:string">0.259897</scalar>
                           <scalar dataType="xsd:string">3.193645</scalar>
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                        <list type="molecule">
                           <atom elementType="C" id="a12"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.441686</scalar>
                           <scalar dataType="xsd:string">-1.26406</scalar>
                           <scalar dataType="xsd:string">0.402712</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a13"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.823797</scalar>
                           <scalar dataType="xsd:string">-1.082652</scalar>
                           <scalar dataType="xsd:string">0.550956</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a14"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.14128</scalar>
                           <scalar dataType="xsd:string">-2.445089</scalar>
                           <scalar dataType="xsd:string">0.889706</scalar>
                        </list>
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                           <atom elementType="C" id="a15"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.60592</scalar>
                           <scalar dataType="xsd:string">-2.037025</scalar>
                           <scalar dataType="xsd:string">1.193891</scalar>
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                           <scalar dataType="xsd:string">2.289276</scalar>
                           <scalar dataType="xsd:string">-0.18904</scalar>
                           <scalar dataType="xsd:string">0.153249</scalar>
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                           <scalar dataType="xsd:string">0.624534</scalar>
                           <scalar dataType="xsd:string">-3.410433</scalar>
                           <scalar dataType="xsd:string">1.532432</scalar>
                        </list>
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                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.205007</scalar>
                           <scalar dataType="xsd:string">-2.616912</scalar>
                           <scalar dataType="xsd:string">0.767436</scalar>
                        </list>
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                           <atom elementType="C" id="a19"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.993931</scalar>
                           <scalar dataType="xsd:string">-3.190053</scalar>
                           <scalar dataType="xsd:string">1.681649</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a20"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.672953</scalar>
                           <scalar dataType="xsd:string">-1.89847</scalar>
                           <scalar dataType="xsd:string">1.31556</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a21"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.178463</scalar>
                           <scalar dataType="xsd:string">-4.320289</scalar>
                           <scalar dataType="xsd:string">1.913612</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a22"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.533496</scalar>
                           <scalar dataType="xsd:string">-0.81429</scalar>
                           <scalar dataType="xsd:string">-1.809387</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a23"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.376368</scalar>
                           <scalar dataType="xsd:string">-0.472059</scalar>
                           <scalar dataType="xsd:string">-2.81522</scalar>
                        </list>
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                           <atom elementType="C" id="a24"/>
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                           <scalar dataType="xsd:string">-1.528453</scalar>
                           <scalar dataType="xsd:string">-1.756587</scalar>
                           <scalar dataType="xsd:string">-2.098429</scalar>
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                           <atom elementType="C" id="a25"/>
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                           <scalar dataType="xsd:string">0.282307</scalar>
                           <scalar dataType="xsd:string">-1.053448</scalar>
                           <scalar dataType="xsd:string">-4.079727</scalar>
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                           <atom elementType="H" id="a26"/>
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                           <scalar dataType="xsd:string">1.154711</scalar>
                           <scalar dataType="xsd:string">0.252785</scalar>
                           <scalar dataType="xsd:string">-2.607687</scalar>
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                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.614596</scalar>
                           <scalar dataType="xsd:string">-2.334748</scalar>
                           <scalar dataType="xsd:string">-3.363274</scalar>
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                           <atom elementType="H" id="a28"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.251266</scalar>
                           <scalar dataType="xsd:string">-2.037859</scalar>
                           <scalar dataType="xsd:string">-1.338054</scalar>
                        </list>
                        <list type="molecule">
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                           <scalar dataType="xsd:string">0</scalar>
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