<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000267018</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.80929"
                        y3="2.74899"
                        z3="-0.37558"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.45658"
                        y3="-2.01294"
                        z3="-0.48387"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.31208"
                        y3="1.13591"
                        z3="-1.12905"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.04449"
                        y3="-1.12632"
                        z3="1.12763"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.21611"
                        y3="1.84593"
                        z3="-0.71955"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.94863"
                        y3="-1.74452"
                        z3="0.58563"/>
                  <atom elementType="C"
                        id="a7"
                        x3="6.37614"
                        y3="0.08725"
                        z3="0.01752"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.71064"
                        y3="0.67713"
                        z3="-1.23338"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.38473"
                        y3="-0.41157"
                        z3="1.07936"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.61606"
                        y3="1.66144"
                        z3="-0.85964"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.30438"
                        y3="-1.28288"
                        z3="0.46619"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.54833"
                        y3="2.47588"
                        z3="-0.09083"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.79316"
                        y3="-2.63523"
                        z3="0.22003"/>
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                        id="a14"
                        x3="-1.38211"
                        y3="1.7060"
                        z3="-0.54776"/>
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                        id="a15"
                        x3="-1.63362"
                        y3="-1.97195"
                        z3="0.83682"/>
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                        id="a16"
                        x3="-2.55404"
                        y3="3.88146"
                        z3="-0.10928"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.78168"
                        y3="-4.01252"
                        z3="-0.0561"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.6893"
                        y3="1.7913"
                        z3="0.36584"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.93667"
                        y3="-1.87771"
                        z3="-0.08774"/>
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                        id="a20"
                        x3="1.02465"
                        y3="1.34029"
                        z3="-0.90716"/>
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                        id="a21"
                        x3="0.77268"
                        y3="-1.55174"
                        z3="1.12228"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.11612"
                        y3="2.1393"
                        z3="-0.43924"/>
                  <atom elementType="C"
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                        x3="-0.36484"
                        y3="-2.23388"
                        z3="0.48869"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.67685"
                        y3="4.58606"
                        z3="0.33235"/>
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                        id="a25"
                        x3="-3.89897"
                        y3="-4.61941"
                        z3="-0.6361"/>
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                        id="a26"
                        x3="-4.80617"
                        y3="2.50013"
                        z3="0.81043"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.04705"
                        y3="-2.48836"
                        z3="-0.67235"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.80291"
                        y3="3.89924"
                        z3="0.79586"/>
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                        id="a29"
                        x3="-5.03125"
                        y3="-3.86045"
                        z3="-0.94697"/>
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                        id="a30"
                        x3="7.03285"
                        y3="-0.75136"
                        z3="-0.29887"/>
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                        id="a31"
                        x3="7.03676"
                        y3="0.84976"
                        z3="0.48208"/>
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                        id="a32"
                        x3="5.35037"
                        y3="-0.14923"
                        z3="-1.88476"/>
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                        id="a33"
                        x3="6.46967"
                        y3="1.21659"
                        z3="-1.84135"/>
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                        id="a34"
                        x3="5.92967"
                        y3="-1.00476"
                        z3="1.84593"/>
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                        id="a35"
                        x3="4.96579"
                        y3="0.46197"
                        z3="1.6236"/>
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                        id="a36"
                        x3="3.21249"
                        y3="0.20712"
                        z3="-1.57014"/>
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                        id="a37"
                        x3="2.95537"
                        y3="-0.48983"
                        z3="1.92978"/>
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                        id="a38"
                        x3="-1.61473"
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                        z3="-0.98513"/>
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                        id="a39"
                        x3="-1.88014"
                        y3="-1.23188"
                        z3="1.6036"/>
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                        x3="-1.68444"
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                        z3="-0.47666"/>
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                        id="a41"
                        x3="-1.90459"
                        y3="-4.60974"
                        z3="0.18874"/>
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                        id="a42"
                        x3="-3.70319"
                        y3="0.69576"
                        z3="0.37322"/>
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                        id="a43"
                        x3="-3.95233"
                        y3="-0.80246"
                        z3="0.12393"/>
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                        id="a44"
                        x3="0.7916"
                        y3="0.37447"
                        z3="-1.3800"/>
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                        id="a45"
                        x3="0.54689"
                        y3="-0.92765"
                        z3="1.9986"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.13316"
                        y3="3.10865"
                        z3="0.00712"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.11277"
                        y3="-2.9615"
                        z3="-0.29112"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.67333"
                        y3="5.67514"
                        z3="0.31405"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.88575"
                        y3="-5.68801"
                        z3="-0.84672"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.68324"
                        y3="1.96317"
                        z3="1.16819"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.92778"
                        y3="-1.8956"
                        z3="-0.91531"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.67491"
                        y3="4.45048"
                        z3="1.14158"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.89881"
                        y3="-4.33533"
                        z3="-1.40099"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
               </bondArray>
               <formula concise="C23H24N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.2716999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H24N4O2/c28-22(26-24-18-8-14-20-10-3-1-4-11-20)16-7-17-23(29)27-25-19-9-15-21-12-5-2-6-13-21/h1-6,8-15,18-19,26-27H,7,16-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,24,26,25,27,7,22,23,16,18,17,19,14,15,8,9,20,21,12,13,10,11,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2,28.1,29.1/rA:53O1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s1s3s8;s2s4s9;;;s12;s13;s12;s13;s12;s13;s5;s6;s14s20;s15s21;s16;s17;s18;s19;s24s26;s25s27;s7;s7;s8;s8;s9;s9;s3;s4;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26590.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000267018.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000267018</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 2 3 3 3 4 4 4 5 6 7 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 27 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">10 11 5 10 36 6 11 37 20 21 8 9 30 31 10 32 33 11 34 35 14 16 18 15 17 19 22 38 23 39 24 40 25 41 26 42 27 43 22 44 23 45 46 47 28 48 29 49 28 50 29 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.206 1.2078 1.3686 1.4315 1.033 1.37 1.4315 1.0279 1.3078 1.3069 1.5348 1.536 1.1111 1.1107 1.5188 1.1122 1.1121 1.5173 1.112 1.1112 1.4702 1.4057 1.4068 1.4714 1.4047 1.4058 1.3425 1.0945 1.3415 1.0938 1.3972 1.0894 1.3975 1.089 1.3955 1.0956 1.3956 1.096 1.4693 1.1003 1.4699 1.0993 1.0959 1.0959 1.3981 1.0892 1.3981 1.0892 1.3992 1.0888 1.3994 1.0891 1.088 1.0883</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">5 5 10 6 6 11 3 4 8 8 8 9 9 30 7 7 7 10 10 32 7 7 7 11 11 34 1 1 3 2 2 4 14 14 16 15 15 17 12 12 22 13 13 23 12 12 24 13 13 25 12 12 26 13 13 27 5 5 22 6 6 23 14 14 20 15 15 21 16 16 28 17 17 29 18 18 28 19 19 29 24 24 26 25 25 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">10 36 36 11 37 37 20 21 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 3 8 8 4 9 9 16 18 18 17 19 19 22 38 38 23 39 39 24 40 40 25 41 41 26 42 42 27 43 43 22 44 44 23 45 45 20 46 46 21 47 47 28 48 48 29 49 49 28 50 50 29 51 51 26 52 52 27 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">118.8627 121.1322 119.8854 118.1539 121.2528 120.3061 119.0815 119.389 114.1025 108.3164 109.569 109.4646 108.5248 106.6011 111.1633 109.4042 109.6362 113.0924 108.1824 105.1487 111.5124 109.4815 109.0643 108.7345 112.3902 105.4548 123.543 124.5932 111.8554 122.7151 125.1172 112.1546 121.5161 119.3019 119.1801 121.1939 119.3349 119.469 123.6347 114.9953 121.3681 123.2677 114.9134 121.8162 120.2223 120.011 119.7646 120.0544 120.0059 119.938 120.354 119.9375 119.7086 120.2075 119.8683 119.9219 116.8335 126.4389 116.7275 116.7988 126.5771 116.6238 122.0677 122.2026 115.7293 121.9674 122.1293 115.9008 120.2856 119.7559 119.9584 120.2656 119.7741 119.9603 120.1805 119.9242 119.8952 120.1495 119.9161 119.9344 119.7731 120.1306 120.0961 119.8522 120.0994 120.0484</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="118">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">10 36 5 5 36 36 11 37 6 6 37 37 3 3 4 4 9 9 9 30 30 30 31 31 31 8 8 8 30 30 30 31 31 31 7 7 32 32 33 33 7 7 34 34 35 35 16 16 18 18 14 14 18 18 14 14 16 16 17 17 19 19 15 15 19 19 15 15 17 17 12 12 38 38 13 13 39 39 12 12 40 40 13 13 41 41 12 12 42 42 13 13 43 43 5 5 44 44 6 6 45 45 16 16 48 48 17 17 49 49 18 18 50 50 19 19 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">5 5 10 10 10 10 6 6 11 11 11 11 20 20 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 22 22 22 22 23 23 23 23 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">20 20 1 8 1 8 21 21 2 9 2 9 22 44 23 45 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 1 3 1 3 1 3 2 4 2 4 2 4 22 38 22 38 24 40 24 40 26 42 26 42 23 39 23 39 25 41 25 41 27 43 27 43 20 46 20 46 21 47 21 47 28 48 28 48 29 49 29 49 28 50 28 50 29 51 29 51 14 46 14 46 15 47 15 47 26 52 26 52 27 53 27 53 24 52 24 52 25 53 25 53</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">-176.8124 -0.7954 -5.666 173.3246 178.2661 -2.7433 -175.8534 -1.9921 -5.6854 173.0578 -179.6071 -0.8638 179.5322 -0.3903 179.5232 -0.2521 47.7584 -77.8523 167.3227 169.9416 44.331 -70.494 -74.1408 160.2485 45.4236 48.1001 168.4736 -76.6089 -73.4511 46.9224 161.8399 170.5721 -69.0545 45.8631 70.6002 -108.3778 -165.8709 15.1511 -49.827 131.1951 32.7862 -145.921 -88.025 93.2678 155.6125 -23.0947 31.1574 -149.3395 -149.3437 30.1594 -179.9485 0.5744 0.552 -178.9251 179.6986 -0.3072 -0.7906 179.2035 41.6668 -138.9224 -138.8684 40.5423 179.6672 0.1327 0.2032 -179.3313 -179.9648 0.5915 -0.4907 -179.9344 179.9618 0.216 0.4893 -179.2565 179.87 0.4667 0.4989 -178.9045 0.0022 -179.9543 179.4806 -0.4759 0.1388 -179.8977 179.6737 -0.3629 0.4749 -179.6222 -179.5193 0.3836 0.4366 -179.5645 179.88 -0.1211 -178.2768 1.4845 1.6534 -178.5854 -170.8908 8.5475 8.9074 -171.6543 -0.3255 179.8414 179.6309 -0.2022 -0.1959 179.8384 179.8407 -0.1249 0.0871 179.9203 -179.8159 0.0173 -0.0921 179.8736 179.909 -0.1253</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">268</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">318</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 24753 NPrTT= 126934 LenC2= 19421 LenP2D= 57865.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 338 RedAO= T EigKep= 8.40D-04 NBF= 338</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 21 out of a maximum of 268</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="153">0.00146 0.00348 0.00596 0.00689 0.00754 0.01126 0.01164 0.01280 0.01334 0.01489 0.01509 0.01593 0.01747 0.01759 0.01800 0.01950 0.01983 0.02016 0.02029 0.02047 0.02064 0.02065 0.02070 0.02081 0.02102 0.02103 0.02106 0.02108 0.02112 0.02115 0.02119 0.02120 0.02124 0.02126 0.02136 0.02224 0.02493 0.02800 0.02858 0.03124 0.03571 0.03610 0.04028 0.04219 0.04657 0.04781 0.05400 0.05581 0.05732 0.08589 0.09100 0.09401 0.11062 0.12527 0.12880 0.14571 0.15505 0.15904 0.15975 0.15983 0.15995 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16007 0.16011 0.16032 0.16063 0.16168 0.20844 0.21798 0.21973 0.21986 0.22000 0.22002 0.22007 0.22024 0.22039 0.22121 0.22284 0.22623 0.22852 0.23119 0.23492 0.23726 0.24618 0.24968 0.24995 0.25087 0.25360 0.25943 0.26512 0.29328 0.30122 0.30606 0.31886 0.32367 0.32436 0.32439 0.32556 0.32601 0.33000 0.33656 0.33736 0.34135 0.34144 0.34162 0.34223 0.34326 0.34454 0.34670 0.34900 0.34901 0.34912 0.34931 0.34958 0.35002 0.35034 0.35310 0.35598 0.35819 0.36327 0.39171 0.41070 0.41415 0.41552 0.41615 0.41861 0.42491 0.43161 0.44960 0.45170 0.45319 0.45806 0.45911 0.45925 0.46241 0.49331 0.51217 0.51774 0.56810 0.57907 0.62362 0.65252 0.67021 0.89766 1.01591 1.88701</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.34544437D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00210314 0.00000341 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000059 0.00000018 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="258">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000165 0.000030 0.007926 0.002101</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.751867e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 2 3 3 3 4 4 4 5 6 7 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 27 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">10 11 5 10 36 6 11 37 20 21 8 9 30 31 10 32 33 11 34 35 14 16 18 15 17 19 22 38 23 39 24 40 25 41 26 42 27 43 22 44 23 45 46 47 28 48 29 49 28 50 29 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.2579 1.2598 1.3844 1.4121 1.033 1.386 1.4095 1.0324 1.3264 1.3258 1.5589 1.5498 1.1043 1.105 1.5301 1.1051 1.1037 1.5335 1.1083 1.1076 1.4677 1.4275 1.4265 1.4677 1.4273 1.4266 1.3764 1.1011 1.3762 1.1013 1.4079 1.0955 1.4079 1.0955 1.4102 1.0972 1.41 1.0974 1.4468 1.1098 1.4468 1.11 1.0967 1.0967 1.4174 1.0958 1.4172 1.0957 1.4144 1.0958 1.4143 1.0956 1.0955 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">5 5 10 6 6 11 3 4 8 8 8 9 9 30 7 7 7 10 10 32 7 7 7 11 11 34 1 1 3 2 2 4 14 14 16 15 15 17 12 12 22 13 13 23 12 12 24 13 13 25 12 12 26 13 13 27 5 5 22 6 6 23 14 14 20 15 15 21 16 16 28 17 17 29 18 18 28 19 19 29 24 24 26 25 25 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">10 36 36 11 37 37 20 21 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 3 8 8 4 9 9 16 18 18 17 19 19 22 38 38 23 39 39 24 40 40 25 41 41 26 42 42 27 43 43 22 44 44 23 45 45 20 46 46 21 47 47 28 48 48 29 49 49 28 50 50 29 51 51 26 52 52 27 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">121.4616 120.2697 117.9266 121.1429 120.4902 118.2995 116.2657 116.6135 114.4298 107.9561 109.0887 109.3598 107.8253 108.0114 110.859 109.14 108.8315 111.7303 108.1079 108.0856 112.8486 108.5926 109.8869 107.9253 110.7044 106.6496 123.624 123.6539 112.5707 123.0951 123.6173 113.2827 123.2777 118.6531 118.0681 123.2179 118.6915 118.0906 127.0819 115.3308 117.5812 127.027 115.3881 117.5842 120.7459 119.9835 119.2694 120.7425 119.982 119.2743 121.13 119.1551 119.7149 121.115 119.0635 119.8215 119.8713 122.5397 117.5761 119.7211 122.5825 117.694 122.4453 121.8373 115.7032 122.6386 121.8102 115.5507 120.4869 119.716 119.7967 120.4629 119.7287 119.8081 120.093 119.7338 120.1727 120.0756 119.8576 120.0666 119.4759 120.1833 120.3404 119.5132 120.1765 120.3101</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="117">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">10 36 5 5 36 36 11 37 6 6 37 37 3 3 4 4 9 9 9 30 30 30 31 31 31 8 8 8 30 30 30 31 31 31 7 7 32 32 33 33 7 7 34 34 35 35 16 16 18 18 14 14 18 18 14 14 16 16 17 17 19 19 15 15 19 19 15 15 17 17 12 12 38 38 13 13 39 39 12 12 40 40 13 13 41 41 12 12 42 42 13 13 43 43 5 5 44 44 6 6 45 45 16 16 48 48 17 17 49 49 18 18 50 50 19 19 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">5 5 10 10 10 10 6 6 11 11 11 11 20 20 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 22 22 22 22 23 23 23 23 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">20 20 1 8 1 8 21 21 2 9 2 9 22 44 23 45 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 1 3 1 3 1 3 2 4 2 4 2 4 22 38 22 38 24 40 24 40 26 42 26 42 23 39 23 39 25 41 25 41 27 43 27 43 20 46 20 46 21 47 21 47 28 48 28 48 29 49 29 49 28 50 28 50 29 51 29 51 14 46 14 46 15 47 15 47 26 52 26 52 27 53 27 53 24 52 24 52 25 53 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">-172.5592 0.5846 -6.9069 168.7592 179.7943 -4.5396 -175.1518 1.8113 1.9801 -178.7958 -175.0478 4.1763 177.8193 -0.8457 -179.7108 0.8617 47.547 -75.9323 166.3218 169.549 46.0697 -71.6762 -73.3154 163.2054 45.4595 53.948 173.5594 -70.1355 -67.284 52.3274 168.6325 175.5064 -64.8822 51.4229 70.9587 -104.7059 -167.0639 17.2715 -48.2524 136.083 32.1083 -147.1112 -87.8875 92.893 155.7411 -23.4784 3.0307 -177.8942 -176.5803 2.4947 -179.529 0.8522 0.0842 -179.5346 179.5319 -0.4625 -0.0996 179.906 2.1441 -178.1513 -177.8789 1.8257 179.9832 0.3748 0.006 -179.6023 -179.8643 0.1083 0.1139 -179.9135 178.4576 -0.1132 -0.5991 -179.1699 -179.8874 0.3827 0.4137 -179.3162 -0.003 -179.7947 179.6185 -0.1733 -0.074 -179.8628 179.5371 -0.2517 0.0334 179.7827 -179.9722 -0.2229 -0.1658 179.6853 179.8617 -0.2872 -175.6019 3.0506 3.1284 -178.219 -177.6129 2.1327 1.8423 -178.4121 -0.0652 -179.8407 179.7263 -0.0492 0.0233 -179.8239 179.8119 -0.0353 0.05 179.8252 -179.6981 0.077 0.0955 179.9425 -179.7553</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.809291"
                                 y3="2.748985"
                                 z3="-0.375584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.456577"
                                 y3="-2.012943"
                                 z3="-0.483866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.312082"
                                 y3="1.135912"
                                 z3="-1.129049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.044495"
                                 y3="-1.126317"
                                 z3="1.127632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.216114"
                                 y3="1.845925"
                                 z3="-0.719545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.948625"
                                 y3="-1.744515"
                                 z3="0.585626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="6.376144"
                                 y3="0.087254"
                                 z3="0.017524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.710636"
                                 y3="0.677133"
                                 z3="-1.233381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.384725"
                                 y3="-0.411572"
                                 z3="1.079355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.616062"
                                 y3="1.661441"
                                 z3="-0.85964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.304376"
                                 y3="-1.282881"
                                 z3="0.466192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.548332"
                                 y3="2.47588"
                                 z3="-0.090834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.793164"
                                 y3="-2.635226"
                                 z3="0.220025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.382107"
                                 y3="1.706001"
                                 z3="-0.547756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.633616"
                                 y3="-1.971951"
                                 z3="0.836821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.554037"
                                 y3="3.881462"
                                 z3="-0.109276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.781682"
                                 y3="-4.012518"
                                 z3="-0.056095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.689298"
                                 y3="1.791295"
                                 z3="0.365837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.936672"
                                 y3="-1.877706"
                                 z3="-0.087735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.024652"
                                 y3="1.340288"
                                 z3="-0.907156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.772676"
                                 y3="-1.551738"
                                 z3="1.122283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.116122"
                                 y3="2.139303"
                                 z3="-0.439244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.36484"
                                 y3="-2.233883"
                                 z3="0.488685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.676852"
                                 y3="4.586063"
                                 z3="0.332348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.89897"
                                 y3="-4.619413"
                                 z3="-0.636103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.80617"
                                 y3="2.500134"
                                 z3="0.810427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.04705"
                                 y3="-2.488361"
                                 z3="-0.672345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.802914"
                                 y3="3.899238"
                                 z3="0.79586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.031252"
                                 y3="-3.860449"
                                 z3="-0.946972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.032855"
                                 y3="-0.751362"
                                 z3="-0.298874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.036757"
                                 y3="0.849761"
                                 z3="0.482081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.350372"
                                 y3="-0.149233"
                                 z3="-1.884759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.469666"
                                 y3="1.21659"
                                 z3="-1.841348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.929667"
                                 y3="-1.004765"
                                 z3="1.845932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.965795"
                                 y3="0.461969"
                                 z3="1.623598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.212487"
                                 y3="0.207121"
                                 z3="-1.570144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.955371"
                                 y3="-0.489834"
                                 z3="1.929782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.614726"
                                 y3="0.730024"
                                 z3="-0.985132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.880142"
                                 y3="-1.231881"
                                 z3="1.603604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.684437"
                                 y3="4.425082"
                                 z3="-0.47666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.904589"
                                 y3="-4.609742"
                                 z3="0.188743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.70319"
                                 y3="0.695763"
                                 z3="0.373215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.952329"
                                 y3="-0.802464"
                                 z3="0.12393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.791596"
                                 y3="0.374469"
                                 z3="-1.380001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.546889"
                                 y3="-0.927648"
                                 z3="1.998599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.133157"
                                 y3="3.108647"
                                 z3="0.007119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.112766"
                                 y3="-2.961496"
                                 z3="-0.291124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.673329"
                                 y3="5.675141"
                                 z3="0.314047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.885747"
                                 y3="-5.68801"
                                 z3="-0.846719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.68324"
                                 y3="1.963174"
                                 z3="1.168193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.927782"
                                 y3="-1.8956"
                                 z3="-0.915307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.674909"
                                 y3="4.450484"
                                 z3="1.14158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.898807"
                                 y3="-4.335331"
                                 z3="-1.40099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                        </bondArray>
                        <formula concise="C23H24N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">364.2716999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H24N4O2/c28-22(26-24-18-8-14-20-10-3-1-4-11-20)16-7-17-23(29)27-25-19-9-15-21-12-5-2-6-13-21/h1-6,8-15,18-19,26-27H,7,16-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,24,26,25,27,7,22,23,16,18,17,19,14,15,8,9,20,21,12,13,10,11,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2,28.1,29.1/rA:53O1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s1s3s8;s2s4s9;;;s12;s13;s12;s13;s12;s13;s5;s6;s14s20;s15s21;s16;s17;s18;s19;s24s26;s25s27;s7;s7;s8;s8;s9;s9;s3;s4;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1924562 0.0877473 0.0634954</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-14.03938 -10.01784 -10.00461 -9.95175 -9.94116 -9.92305 -9.92027 -9.91919 -9.91915 -9.91857 -9.91240 -9.91216 -9.91174 -9.91149 -9.91120 -9.91103 -9.91088 -9.91060 -9.90944 -9.90857 -9.90841 -9.90798 -9.90694 -9.90678 -1.00099 -0.98718 -0.94306 -0.93220 -0.79984 -0.79451 -0.79239 -0.78273 -0.74587 -0.73502 -0.72773 -0.68966 -0.68639 -0.68498 -0.67700 -0.66140 -0.61560 -0.59707 -0.57085 -0.56340 -0.55989 -0.55605 -0.54672 -0.54518 -0.53009 -0.51048 -0.50374 -0.49974 -0.49370 -0.46919 -0.46546 -0.45886 -0.45017 -0.43241 -0.42791 -0.42424 -0.41823 -0.40910 -0.40178 -0.39754 -0.39400 -0.39048 -0.38889 -0.38610 -0.38319 -0.37720 -0.37518 -0.37386 -0.35965 -0.34935 -0.34561 -0.34074 -0.33958 -0.33524 -0.32984 -0.31770 -0.31473 -0.31368 -0.31069 -0.30784 -0.30533 -0.29874 -0.28539 -0.27686 -0.24555 -0.24274 -0.23811 -0.23662 -0.23491 -0.23218 -0.22504 -0.21098 -0.20149 -0.19031</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="235">-0.09507 -0.08549 -0.04610 -0.04286 -0.04017 -0.03330 -0.01980 -0.00719 0.00765 0.02297 0.03733 0.05520 0.06377 0.07452 0.08824 0.09293 0.09573 0.09733 0.10720 0.10800 0.11633 0.11809 0.12035 0.12349 0.12423 0.12707 0.13244 0.13428 0.13641 0.13778 0.14062 0.14441 0.14975 0.15283 0.16073 0.16321 0.17319 0.17861 0.18622 0.18931 0.19739 0.20156 0.20810 0.21132 0.21885 0.22156 0.22378 0.22552 0.22657 0.23094 0.23903 0.24667 0.25076 0.25460 0.26170 0.26344 0.26790 0.27372 0.28031 0.28389 0.29258 0.29617 0.29798 0.30371 0.30608 0.31008 0.31624 0.32250 0.32442 0.33318 0.33612 0.33793 0.34088 0.34646 0.34958 0.35307 0.35624 0.35825 0.36365 0.36572 0.36874 0.37319 0.38100 0.38184 0.38492 0.38785 0.39019 0.39314 0.39773 0.40137 0.40386 0.40473 0.40834 0.41204 0.41652 0.42254 0.42746 0.42891 0.43209 0.43702 0.43981 0.44125 0.44587 0.45034 0.45190 0.46299 0.46562 0.47266 0.48253 0.48840 0.49541 0.50159 0.50901 0.50997 0.52483 0.53235 0.54120 0.54933 0.55371 0.56262 0.56958 0.57346 0.57696 0.58270 0.58914 0.59538 0.61274 0.61405 0.61963 0.62329 0.62933 0.63874 0.64706 0.65127 0.65865 0.66889 0.68542 0.69997 0.70207 0.71101 0.72118 0.72801 0.73774 0.74552 0.75226 0.76567 0.77568 0.79662 0.80324 0.81259 0.84796 0.85600 0.86833 0.88838 0.90074 0.90832 0.91275 0.91747 0.91848 0.93398 0.93716 0.94411 0.94981 0.95775 0.96610 0.97683 0.98533 0.99075 0.99348 0.99882 1.00917 1.01999 1.02933 1.04498 1.07458 1.08148 1.10637 1.11120 1.11681 1.12326 1.12521 1.14253 1.15035 1.18480 1.19301 1.19667 1.20554 1.21722 1.26075 1.26973 1.28097 1.31287 1.33050 1.36334 1.37104 1.38608 1.40092 1.42017 1.45918 1.47312 1.49565 1.52577 1.54195 1.64308 1.70879 1.72966 22.27687 22.30179 22.39330 22.44729 22.46322 22.48657 22.52861 22.53896 22.54961 22.56812 22.57634 22.58597 22.59880 22.62286 22.64505 22.65962 22.66876 22.68633 22.69460 22.73908 22.75983 22.79980 22.80575 31.41764 31.44420 31.52105 31.53648 41.55562 41.56576</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="338">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.7561 -1.7978 1.9732</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8369</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-155.1032 -179.0317 -165.1388</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.0354 6.6409 1.3842</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.3213 -12.6071 1.2858 -7.0354 6.6409 1.3842</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-27.4278 -31.9259 22.9472 -147.6432 -39.5857 27.3938 48.3770 -6.7010 0.9373 -41.4850</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13347.9200 -6048.8125 -764.6299 -461.6717 240.3630 -430.9177 120.8919 135.2073 -19.3417 -3722.4119 -2483.6522 -1301.3491 108.8526 127.6028 -74.7554</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.222492"
                                 y3="2.942608"
                                 z3="-0.218723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.545308"
                                 y3="-2.031952"
                                 z3="-0.558449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.64173"
                                 y3="1.468677"
                                 z3="-1.152521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.965335"
                                 y3="-1.072735"
                                 z3="0.889419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.536064"
                                 y3="2.19121"
                                 z3="-0.737935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.898339"
                                 y3="-1.793578"
                                 z3="0.376789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="6.465778"
                                 y3="0.067418"
                                 z3="0.170204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.993769"
                                 y3="0.789801"
                                 z3="-1.128075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.316254"
                                 y3="-0.384905"
                                 z3="1.10608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.95246"
                                 y3="1.863629"
                                 z3="-0.806165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.271664"
                                 y3="-1.25027"
                                 z3="0.390835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.384861"
                                 y3="2.324731"
                                 z3="-0.266162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.985871"
                                 y3="-2.557786"
                                 z3="0.336907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.103289"
                                 y3="1.757393"
                                 z3="-0.701891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.745531"
                                 y3="-1.898063"
                                 z3="0.761861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.505497"
                                 y3="3.609095"
                                 z3="0.345029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.013126"
                                 y3="-3.671023"
                                 z3="-0.555949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.571931"
                                 y3="1.555977"
                                 z3="-0.45262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.228554"
                                 y3="-2.067591"
                                 z3="0.837471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.352204"
                                 y3="1.648606"
                                 z3="-0.989593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.695472"
                                 y3="-1.485467"
                                 z3="0.841466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.145946"
                                 y3="2.314267"
                                 z3="-0.54807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.465369"
                                 y3="-2.2003"
                                 z3="0.35703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.761797"
                                 y3="4.097504"
                                 z3="0.751833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.233998"
                                 y3="-4.264674"
                                 z3="-0.928971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.829575"
                                 y3="2.046178"
                                 z3="-0.04444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.450474"
                                 y3="-2.664556"
                                 z3="0.465122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.931618"
                                 y3="3.320336"
                                 z3="0.560983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.459856"
                                 y3="-3.766438"
                                 z3="-0.421521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.062976"
                                 y3="-0.812368"
                                 z3="-0.127673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.121439"
                                 y3="0.747076"
                                 z3="0.7439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.601542"
                                 y3="0.039342"
                                 z3="-1.838103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.862393"
                                 y3="1.283828"
                                 z3="-1.596787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.748234"
                                 y3="-0.984547"
                                 z3="1.932049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.8394"
                                 y3="0.49969"
                                 z3="1.571833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.521051"
                                 y3="0.564386"
                                 z3="-1.637115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.812291"
                                 y3="-0.356455"
                                 z3="1.617032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.165812"
                                 y3="0.772484"
                                 z3="-1.190262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.871968"
                                 y3="-1.071527"
                                 z3="1.478528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.615115"
                                 y3="4.229186"
                                 z3="0.496429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.076535"
                                 y3="-4.076707"
                                 z3="-0.953881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.49999"
                                 y3="0.566845"
                                 z3="-0.922078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.226288"
                                 y3="-1.211389"
                                 z3="1.523914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.240179"
                                 y3="0.677544"
                                 z3="-1.515052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.531781"
                                 y3="-0.684058"
                                 z3="1.591891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.290226"
                                 y3="3.285509"
                                 z3="-0.059636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.260782"
                                 y3="-3.002296"
                                 z3="-0.362486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.835375"
                                 y3="5.087306"
                                 z3="1.216268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.235427"
                                 y3="-5.120045"
                                 z3="-1.613747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.727258"
                                 y3="1.437787"
                                 z3="-0.202012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.39258"
                                 y3="-2.274562"
                                 z3="0.866031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.906965"
                                 y3="3.706335"
                                 z3="0.877038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.406889"
                                 y3="-4.233754"
                                 z3="-0.712626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                        </bondArray>
                        <formula concise="C23H24N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">364.2716999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H24N4O2/c28-22(26-24-18-8-14-20-10-3-1-4-11-20)16-7-17-23(29)27-25-19-9-15-21-12-5-2-6-13-21/h1-6,8-15,18-19,26-27H,7,16-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,24,26,25,27,7,22,23,16,18,17,19,14,15,8,9,20,21,12,13,10,11,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2,28.1,29.1/rA:53O1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s1s3s8;s2s4s9;;;s12;s13;s12;s13;s12;s13;s5;s6;s14s20;s15s21;s16;s17;s18;s19;s24s26;s25s27;s7;s7;s8;s8;s9;s9;s3;s4;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2133441 0.0809927 0.0615078</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= 317 317 317 317 317 MxSgAt= 53 MxSgA2= 53.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 24753 NPrTT= 126934 LenC2= 19318 LenP2D= 57505.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 338 RedAO= T EigKep= 9.26D-04 NBF= 338</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 317 317 318 318 318 MxSgAt= 53 MxSgA2= 53.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.00406361627</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1257.76704077626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.237022840010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.39677179384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.629731017587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.49886839947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102096605631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.52959992956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030731530085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.55005395042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020454020859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.55211374862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002059798201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.55218349326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069744642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.55220744634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023953080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.55213713128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000070315063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.55214948347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012352189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.55214254001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006943460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.55215076691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008226903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.55215105653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000289622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.55215106149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.55215106204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.55215106210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.55215106220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</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">-1258.55215106</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.253562010680e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.941027819862e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.923582416966e+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=      365444 IEndB=      365444 NGot=   939524096 MDV=   939289875</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939289875 LenY=   939175190</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.08432194e+00 -7.07322843e-01 7.76303520e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="53">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="53">8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012084725 0.065239940 0.031716064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010044474 -0.043238592 -0.056458626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008086464 0.000938068 -0.000682666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008428776 -0.001694825 -0.004831391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007672975 0.005234854 0.002217982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007360943 -0.003888627 -0.002558819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018026507 -0.003258445 0.002829761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006220811 -0.002720598 -0.017425744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005497972 0.003737663 0.011156041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020016556 -0.064145945 -0.036513952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020895332 0.041110464 0.062832882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010003331 -0.009101571 -0.005332736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009105962 0.006910027 0.006956157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028669341 -0.002622646 0.001015387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027993753 -0.000218344 0.002506468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004298686 0.007589388 0.000811562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004752711 -0.006537873 -0.002616359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003784602 -0.007137000 -0.001273601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004524239 0.006907476 0.003534422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020874595 0.012104555 0.006029682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019489741 -0.012517853 -0.008430019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034394286 -0.003550201 -0.007174984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034258206 0.002863643 0.005663791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003106265 0.010375773 -0.000470937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002162365 -0.010452647 -0.002202424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008197658 -0.005839872 0.003567112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008423901 0.006587108 -0.002294606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009506353 0.004691588 0.004009003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009076381 -0.004165130 -0.004757546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002392380 0.002749857 0.000454287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002655058 -0.001997180 -0.000639795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002101190 0.003765106 0.004618854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001992447 -0.000039664 0.004646290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000240032 0.000394869 -0.002381139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002598423 -0.003064769 -0.002160176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001676728 0.000349063 0.000499750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001467411 0.002750123 0.001206232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003309694 -0.004969457 0.000294669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003426662 0.005669035 0.001656648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003012557 0.001545504 -0.002341659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003547464 -0.001907609 0.002115078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002061032 0.006797921 0.000879455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000725732 -0.007140892 -0.000916520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003477688 -0.004686379 -0.002375737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003146170 0.005222495 0.003969176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000380085 -0.000309851 0.000837223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000269201 0.001079537 -0.001287563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000220587 0.004485667 -0.000339347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000182698 -0.004435547 -0.000610271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004040512 -0.002337018 0.001758476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003763493 0.002502146 -0.001255223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004280332 0.002582625 0.001431289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004096414 -0.002205963 -0.001881901</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065239940</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013960464</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.58307428403</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.58315381083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079526802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.58315299100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000819826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.58315404004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001049035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.58315442671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000386668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.58315446444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.58315446902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.58315446936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.58315446940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.58315446940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-1258.58315447</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.252336178296e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.886238666433e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.896742358747e+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=      365444 IEndB=      365444 NGot=   939524096 MDV=   939289875</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939289875 LenY=   939175190</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="338">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338</array>
                     <array dataType="xsd:string" dictRef="x:label" size="338">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="338">-18.749809 -18.739316 -14.076434 -14.066871 -14.054346 -14.047463 -10.016613 -10.005823 -9.957389 -9.949865 -9.933514 -9.929252 -9.929013 -9.925764 -9.923042 -9.921668 -9.921260 -9.920804 -9.920612 -9.920484 -9.920313 -9.920213 -9.917642 -9.917255 -9.916741 -9.916345 -9.915612 -9.912460 -9.909901 -0.975990 -0.965989 -0.930139 -0.921633 -0.799324 -0.793016 -0.791802 -0.785941 -0.742370 -0.734501 -0.726081 -0.690522 -0.688124 -0.685604 -0.680581 -0.660019 -0.617676 -0.602855 -0.574248 -0.565294 -0.560287 -0.556873 -0.549623 -0.549247 -0.533020 -0.511715 -0.506650 -0.500067 -0.494639 -0.468180 -0.463368 -0.456429 -0.442651 -0.433377 -0.429534 -0.421927 -0.419579 -0.414790 -0.399924 -0.396550 -0.393806 -0.388868 -0.386344 -0.384672 -0.382402 -0.380863 -0.374556 -0.366929 -0.352606 -0.349117 -0.347075 -0.345499 -0.341413 -0.338787 -0.322339 -0.320990 -0.318223 -0.315711 -0.312570 -0.310447 -0.306612 -0.302166 -0.288842 -0.281415 -0.250532 -0.247354 -0.242121 -0.241716 -0.240407 -0.236936 -0.215035 -0.203828 -0.198923 -0.191820 -0.108466 -0.101120 -0.053545 -0.048138 -0.046573 -0.038905 -0.022301 -0.014371 0.010119 0.021179 0.031938 0.044873 0.071132 0.076105 0.085718 0.088534 0.090031 0.093798 0.098824 0.100156 0.103094 0.108506 0.110256 0.114607 0.118424 0.122497 0.125388 0.127188 0.128492 0.131726 0.137507 0.141035 0.143758 0.150061 0.155267 0.161241 0.164793 0.176862 0.180247 0.187348 0.196969 0.198447 0.205272 0.211211 0.212483 0.218471 0.219279 0.223541 0.225957 0.227623 0.230831 0.244970 0.250182 0.252091 0.256798 0.265690 0.267819 0.270438 0.274026 0.277862 0.282815 0.285873 0.288044 0.295635 0.300829 0.301584 0.305640 0.312953 0.314458 0.325332 0.326149 0.330203 0.332625 0.338474 0.340212 0.343892 0.345568 0.347181 0.350013 0.356429 0.359779 0.361826 0.365916 0.366842 0.372225 0.377560 0.381104 0.384541 0.387474 0.391790 0.393400 0.398095 0.401966 0.407655 0.410374 0.413663 0.419707 0.420341 0.423680 0.425093 0.428177 0.428562 0.436000 0.438816 0.440432 0.450717 0.453651 0.460384 0.472148 0.481290 0.485517 0.486461 0.497437 0.499568 0.501917 0.509186 0.520603 0.535220 0.551886 0.559362 0.560719 0.566348 0.573640 0.579745 0.583414 0.591060 0.603463 0.608324 0.611301 0.619136 0.628427 0.642115 0.644376 0.646972 0.658639 0.660736 0.675688 0.685304 0.688577 0.705738 0.708956 0.720080 0.735050 0.740734 0.750731 0.766848 0.772298 0.793820 0.807945 0.823771 0.840905 0.848548 0.854766 0.879824 0.890783 0.892772 0.905034 0.910497 0.914380 0.924653 0.933706 0.938130 0.947305 0.948464 0.956644 0.967129 0.972599 0.973677 0.991998 1.003812 1.006668 1.022231 1.031114 1.040838 1.059930 1.072095 1.092542 1.113267 1.118450 1.121377 1.133031 1.142401 1.159308 1.165856 1.181348 1.192315 1.195044 1.213425 1.229719 1.243199 1.263734 1.279590 1.305528 1.337136 1.347957 1.366489 1.406331 1.425345 1.427879 1.476585 1.481695 1.490451 1.534331 1.536956 1.713942 1.721686 22.266758 22.293317 22.388579 22.446635 22.454840 22.462370 22.514173 22.520871 22.541654 22.549917 22.578947 22.594912 22.603063 22.621954 22.645004 22.651941 22.657083 22.676627 22.685450 22.737015 22.744082 22.766025 22.776908 31.416693 31.435642 31.510968 31.515904 41.558526 41.562451</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="338">29.117055 29.117206 22.044856 22.045087 22.047083 22.047060 15.957651 15.957282 15.954242 15.954105 15.955097 15.955044 15.954324 15.954512 15.954203 15.955987 15.955969 15.954913 15.955785 15.954543 15.954916 15.955074 15.955940 15.955612 15.955643 15.954763 15.954595 15.958768 15.956064 2.251621 2.243481 2.396085 2.418073 1.805607 1.652754 1.649088 1.787399 1.505573 1.588842 1.576121 1.607559 1.618492 1.609760 1.661851 1.619402 1.665775 1.657510 1.581080 1.471411 1.472432 1.515372 1.580710 1.609014 1.510627 1.415416 1.370122 1.293561 1.266526 1.195033 1.216165 1.262144 1.104481 1.273146 1.296964 1.421696 1.433111 1.451141 1.269916 1.351469 1.339884 1.336605 1.214756 1.298022 1.279867 1.393339 1.470359 2.178310 1.612950 1.521611 1.083602 1.242331 1.177804 1.315562 1.429820 1.432425 1.387962 1.429247 1.297046 1.364874 1.354640 1.368393 1.357486 1.387519 1.661487 1.645448 1.575211 1.143307 1.732980 1.145092 2.370370 2.344638 1.601323 1.603913 1.612098 1.620319 1.385548 1.406787 1.686758 1.736991 1.996705 2.064261 1.410523 1.503201 1.326419 1.318656 1.409556 1.332467 1.273561 1.445447 1.539409 1.440147 1.377251 1.444179 1.416927 1.508867 1.268889 1.293364 1.517841 1.231673 1.244176 1.232461 1.673404 1.771931 1.284520 1.558846 1.339927 1.396440 1.181356 1.441666 1.357099 1.354938 1.286366 1.520226 1.444831 1.321518 1.373669 1.209518 1.237368 1.350684 1.335210 1.407740 1.601582 1.549245 1.283134 1.458901 1.343406 1.347306 1.435602 1.438927 1.270742 1.392847 1.370009 1.583867 1.341938 1.593116 1.464386 1.478978 1.443357 1.405444 1.721239 1.361724 2.021365 1.644408 1.564107 1.590473 1.604233 1.441672 1.829597 1.711000 1.648746 1.817241 1.693373 1.833457 1.755163 1.747893 1.762187 1.686121 1.679135 1.770087 2.013517 1.782778 1.503812 1.976510 2.139264 2.176941 1.708688 1.750057 1.960575 2.092833 2.154957 2.197452 2.048421 1.911561 2.366313 2.106408 1.783269 2.064083 2.025971 1.973076 1.643495 2.052988 2.537960 1.829790 2.984693 2.101961 1.967590 3.059415 2.202848 2.367358 2.190042 1.930900 2.318754 2.172085 2.002644 2.072280 2.242391 2.176432 2.303465 2.536192 2.594825 2.527745 2.710974 2.184911 2.547721 1.896180 2.644213 2.403573 1.965526 2.062073 2.222075 2.050615 2.487016 2.276459 2.431481 2.478784 2.187786 2.534917 2.449437 2.455792 2.387855 2.706223 2.609755 2.562358 2.742570 2.593995 2.652575 2.937687 2.900434 2.922731 2.858281 2.707925 2.900747 2.916406 2.938255 2.928859 2.873951 2.934890 2.918887 2.923353 2.839932 2.951369 2.899703 2.796458 2.764311 2.927530 2.855054 2.989080 2.949379 2.809741 2.890164 2.672523 2.618235 2.675182 2.633093 2.691216 2.798514 2.656120 2.719236 2.892573 2.771776 2.748724 2.829686 2.800498 2.891037 2.701376 2.763115 2.761597 2.822366 3.372169 3.518995 3.061875 2.870320 3.035461 3.017774 2.941520 3.708295 3.702505 5.182342 5.161952 57.411187 57.408575 57.413242 57.406630 57.406351 57.399094 57.409904 57.410287 57.405089 57.405434 57.406703 57.399396 57.399117 57.395253 57.393437 57.393692 57.372156 57.397323 57.397271 57.394861 57.394626 57.379250 57.380727 80.092502 80.093064 80.045996 80.047811 105.843786 105.843715</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.252336178296D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT18292.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Mar  3 05:40:07 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="338">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                            size="338">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S</array>
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                             dictRef="g:totaloccup"
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.00548592e+00 -6.95624686e-01 7.01908021e-01</array>
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               </property>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.0305355,-12.8825593,3.8520237,-5.0568144,2.7811402,4.9078864</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C23H24N4O2)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.0054859 -0.6956247 0.701908</array>
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                        id="a11"
                        x3="4.27166351"
                        y3="-1.25027016"
                        z3="0.39083466"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.38486067"
                        y3="2.32473095"
                        z3="-0.26616158"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.98587131"
                        y3="-2.55778638"
                        z3="0.33690728"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.10328864"
                        y3="1.75739291"
                        z3="-0.70189139"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.74553057"
                        y3="-1.89806307"
                        z3="0.7618606"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.50549737"
                        y3="3.60909545"
                        z3="0.34502911"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.01312632"
                        y3="-3.67102306"
                        z3="-0.55594865"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.57193056"
                        y3="1.55597719"
                        z3="-0.45262013"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.22855441"
                        y3="-2.06759064"
                        z3="0.83747138"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.35220413"
                        y3="1.64860604"
                        z3="-0.98959261"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.69547161"
                        y3="-1.48546675"
                        z3="0.84146592"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.14594622"
                        y3="2.3142668"
                        z3="-0.54807028"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.46536881"
                        y3="-2.20030017"
                        z3="0.35702988"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.76179688"
                        y3="4.09750354"
                        z3="0.75183279"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.23399807"
                        y3="-4.26467407"
                        z3="-0.92897123"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.8295745"
                        y3="2.04617787"
                        z3="-0.04443977"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.45047448"
                        y3="-2.66455649"
                        z3="0.46512203"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.93161835"
                        y3="3.32033614"
                        z3="0.56098252"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.45985575"
                        y3="-3.76643812"
                        z3="-0.42152107"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.06297623"
                        y3="-0.81236824"
                        z3="-0.12767283"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.12143868"
                        y3="0.74707556"
                        z3="0.74390008"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.60154186"
                        y3="0.03934176"
                        z3="-1.83810262"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.86239314"
                        y3="1.28382789"
                        z3="-1.59678708"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.74823445"
                        y3="-0.98454678"
                        z3="1.9320493"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.83939996"
                        y3="0.49969005"
                        z3="1.57183344"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.5210506"
                        y3="0.56438596"
                        z3="-1.63711492"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.81229131"
                        y3="-0.35645485"
                        z3="1.61703175"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.16581161"
                        y3="0.77248435"
                        z3="-1.19026214"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.87196789"
                        y3="-1.07152686"
                        z3="1.47852798"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.61511527"
                        y3="4.22918598"
                        z3="0.49642893"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.07653492"
                        y3="-4.07670739"
                        z3="-0.95388075"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.49998969"
                        y3="0.56684537"
                        z3="-0.92207829"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.22628822"
                        y3="-1.21138928"
                        z3="1.5239137"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.24017871"
                        y3="0.67754392"
                        z3="-1.51505234"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.53178109"
                        y3="-0.68405788"
                        z3="1.59189087"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.29022583"
                        y3="3.28550889"
                        z3="-0.05963635"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.2607821"
                        y3="-3.00229598"
                        z3="-0.36248636"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.83537478"
                        y3="5.08730572"
                        z3="1.21626831"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.2354273"
                        y3="-5.12004509"
                        z3="-1.61374675"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.7272581"
                        y3="1.43778704"
                        z3="-0.20201172"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.39257984"
                        y3="-2.27456197"
                        z3="0.86603096"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.90696504"
                        y3="3.7063353"
                        z3="0.87703759"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.40688885"
                        y3="-4.23375372"
                        z3="-0.71262571"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.2716999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H24N4O2/c28-22(26-24-18-8-14-20-10-3-1-4-11-20)16-7-17-23(29)27-25-19-9-15-21-12-5-2-6-13-21/h1-6,8-15,18-19,26-27H,7,16-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,24,26,25,27,7,22,23,16,18,17,19,14,15,8,9,20,21,12,13,10,11,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2,28.1,29.1/rA:53O1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s1s3s8;s2s4s9;;;s12;s13;s12;s13;s12;s13;s5;s6;s14s20;s15s21;s16;s17;s18;s19;s24s26;s25s27;s7;s7;s8;s8;s9;s9;s3;s4;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000267018</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">153</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H24N4O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.22249"
                        y3="2.94261"
                        z3="-0.21872"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.54531"
                        y3="-2.03195"
                        z3="-0.55845"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.64173"
                        y3="1.46868"
                        z3="-1.15252"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.96534"
                        y3="-1.07273"
                        z3="0.88942"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.53606"
                        y3="2.19121"
                        z3="-0.73794"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.89834"
                        y3="-1.79358"
                        z3="0.37679"/>
                  <atom elementType="C"
                        id="a7"
                        x3="6.46578"
                        y3="0.06742"
                        z3="0.1702"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.99377"
                        y3="0.7898"
                        z3="-1.12807"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.31625"
                        y3="-0.38491"
                        z3="1.10608"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.95246"
                        y3="1.86363"
                        z3="-0.80617"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.27166"
                        y3="-1.25027"
                        z3="0.39084"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.38486"
                        y3="2.32473"
                        z3="-0.26616"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.98587"
                        y3="-2.55779"
                        z3="0.33691"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.10329"
                        y3="1.75739"
                        z3="-0.70189"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.74553"
                        y3="-1.89806"
                        z3="0.76186"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.5055"
                        y3="3.6091"
                        z3="0.34503"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.01313"
                        y3="-3.67102"
                        z3="-0.55595"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.57193"
                        y3="1.55598"
                        z3="-0.45262"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.22855"
                        y3="-2.06759"
                        z3="0.83747"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.3522"
                        y3="1.64861"
                        z3="-0.98959"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.69547"
                        y3="-1.48547"
                        z3="0.84147"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.14595"
                        y3="2.31427"
                        z3="-0.54807"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.46537"
                        y3="-2.2003"
                        z3="0.35703"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.7618"
                        y3="4.0975"
                        z3="0.75183"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.2340"
                        y3="-4.26467"
                        z3="-0.92897"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.82958"
                        y3="2.04618"
                        z3="-0.04444"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.45047"
                        y3="-2.66456"
                        z3="0.46512"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.93162"
                        y3="3.32034"
                        z3="0.56098"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.45986"
                        y3="-3.76644"
                        z3="-0.42152"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.06298"
                        y3="-0.81237"
                        z3="-0.12767"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.12144"
                        y3="0.74708"
                        z3="0.7439"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.60154"
                        y3="0.03934"
                        z3="-1.8381"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.86239"
                        y3="1.28383"
                        z3="-1.59679"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.74823"
                        y3="-0.98455"
                        z3="1.93205"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.8394"
                        y3="0.49969"
                        z3="1.57183"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.52105"
                        y3="0.56439"
                        z3="-1.63712"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.81229"
                        y3="-0.35646"
                        z3="1.61703"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.16581"
                        y3="0.77248"
                        z3="-1.19026"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.87197"
                        y3="-1.07153"
                        z3="1.47853"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.61512"
                        y3="4.22919"
                        z3="0.49643"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.07654"
                        y3="-4.07671"
                        z3="-0.95388"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.49999"
                        y3="0.56685"
                        z3="-0.92208"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.22629"
                        y3="-1.21139"
                        z3="1.52391"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.24018"
                        y3="0.67754"
                        z3="-1.51505"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.53178"
                        y3="-0.68406"
                        z3="1.59189"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.29023"
                        y3="3.28551"
                        z3="-0.05964"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.26078"
                        y3="-3.0023"
                        z3="-0.36249"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.83538"
                        y3="5.08731"
                        z3="1.21627"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.23543"
                        y3="-5.12005"
                        z3="-1.61375"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.72726"
                        y3="1.43779"
                        z3="-0.20201"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.39258"
                        y3="-2.27456"
                        z3="0.86603"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.90697"
                        y3="3.70634"
                        z3="0.87704"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.40689"
                        y3="-4.23375"
                        z3="-0.71263"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
               </bondArray>
               <formula concise="C23H24N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.2716999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H24N4O2/c28-22(26-24-18-8-14-20-10-3-1-4-11-20)16-7-17-23(29)27-25-19-9-15-21-12-5-2-6-13-21/h1-6,8-15,18-19,26-27H,7,16-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,24,26,25,27,7,22,23,16,18,17,19,14,15,8,9,20,21,12,13,10,11,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2,28.1,29.1/rA:53O1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s1s3s8;s2s4s9;;;s12;s13;s12;s13;s12;s13;s5;s6;s14s20;s15s21;s16;s17;s18;s19;s24s26;s25s27;s7;s7;s8;s8;s9;s9;s3;s4;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27815.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000267018-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000267018</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000357 0.000070 0.069058 0.023691</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.959666e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2478.5769894816</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">338</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">792</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">338</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">103</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">103</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H24N4O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.455275"
                                 y3="2.179976"
                                 z3="0.030423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.112379"
                                 y3="-2.64752"
                                 z3="-0.430178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.717032"
                                 y3="0.953464"
                                 z3="-0.978258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.634656"
                                 y3="-1.50336"
                                 z3="0.991077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.708651"
                                 y3="1.814678"
                                 z3="-0.580877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.495317"
                                 y3="-2.061769"
                                 z3="0.433429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="6.279231"
                                 y3="-0.845117"
                                 z3="0.396011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.951653"
                                 y3="-0.043501"
                                 z3="-0.900238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.049832"
                                 y3="-1.14983"
                                 z3="1.289091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.058119"
                                 y3="1.158244"
                                 z3="-0.586451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.919157"
                                 y3="-1.851149"
                                 z3="0.526643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.159636"
                                 y3="2.617642"
                                 z3="-0.247813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.443915"
                                 y3="-2.144566"
                                 z3="0.237862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.955132"
                                 y3="1.886214"
                                 z3="-0.658107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.138615"
                                 y3="-1.669154"
                                 z3="0.711611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.121794"
                                 y3="3.896242"
                                 z3="0.385786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.595882"
                                 y3="-3.228717"
                                 z3="-0.677972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.434615"
                                 y3="2.023026"
                                 z3="-0.483915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.622535"
                                 y3="-1.495951"
                                 z3="0.71249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.469939"
                                 y3="1.444641"
                                 z3="-0.877424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.332234"
                                 y3="-1.59838"
                                 z3="0.869613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.353318"
                                 y3="2.262963"
                                 z3="-0.45717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.90007"
                                 y3="-2.138358"
                                 z3="0.337573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.311213"
                                 y3="4.546493"
                                 z3="0.766285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.874458"
                                 y3="-3.642226"
                                 z3="-1.097912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.625161"
                                 y3="2.675214"
                                 z3="-0.102042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.902624"
                                 y3="-1.912608"
                                 z3="0.293124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.570133"
                                 y3="3.941238"
                                 z3="0.526117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.035531"
                                 y3="-2.98808"
                                 z3="-0.615756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.758974"
                                 y3="-1.793863"
                                 z3="0.097468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.003772"
                                 y3="-0.27178"
                                 z3="1.002047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.482456"
                                 y3="-0.721049"
                                 z3="-1.636413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.894092"
                                 y3="0.333627"
                                 z3="-1.333649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.369381"
                                 y3="-1.816679"
                                 z3="2.114683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.684653"
                                 y3="-0.215648"
                                 z3="1.758955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.488515"
                                 y3="0.082463"
                                 z3="-1.484493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.558773"
                                 y3="-0.784772"
                                 z3="1.728487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.137024"
                                 y3="0.927419"
                                 z3="-1.168097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.172674"
                                 y3="-0.844868"
                                 z3="1.441098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.159865"
                                 y3="4.38511"
                                 z3="0.575303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.711905"
                                 y3="-3.753112"
                                 z3="-1.057084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.484553"
                                 y3="1.041203"
                                 z3="-0.971232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.524157"
                                 y3="-0.659537"
                                 z3="1.41607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.242097"
                                 y3="0.506989"
                                 z3="-1.425615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.256788"
                                 y3="-0.794391"
                                 z3="1.631256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.614274"
                                 y3="3.196951"
                                 z3="0.054948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.78518"
                                 y3="-2.94907"
                                 z3="-0.392018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.262646"
                                 y3="5.529287"
                                 z3="1.248549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.971945"
                                 y3="-4.47796"
                                 z3="-1.799785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.592519"
                                 y3="2.199041"
                                 z3="-0.297698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.794309"
                                 y3="-1.40304"
                                 z3="0.674733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.492627"
                                 y3="4.452816"
                                 z3="0.821889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.028207"
                                 y3="-3.315565"
                                 z3="-0.943394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                        </bondArray>
                        <formula concise="C23H24N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">364.2716999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H24N4O2/c28-22(26-24-18-8-14-20-10-3-1-4-11-20)16-7-17-23(29)27-25-19-9-15-21-12-5-2-6-13-21/h1-6,8-15,18-19,26-27H,7,16-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,24,26,25,27,7,22,23,16,18,17,19,14,15,8,9,20,21,12,13,10,11,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2,28.1,29.1/rA:53O1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s1s3s8;s2s4s9;;;s12;s13;s12;s13;s12;s13;s5;s6;s14s20;s15s21;s16;s17;s18;s19;s24s26;s25s27;s7;s7;s8;s8;s9;s9;s3;s4;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2133442 0.0809927 0.0615078</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 24753 NPrTT= 126934 LenC2= 19318 LenP2D= 57505.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 338 RedAO= T EigKep= 9.26D-04 NBF= 338</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 318 319 319 320 321 MxSgAt= 53 MxSgA2= 53.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.03284773264</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1257.58829492356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.444552809082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.42662566362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.838330740060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.55774771216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131122048539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.57069825093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012950538766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.58087558843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010177337499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.58291608679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002040498362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.58302042400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104337214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.58304123263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020808631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.58304772627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006493633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.58306126793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013541667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.58305188574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009382188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.58306323390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011348160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.58306364127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000407370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.58306365279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.58306365373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.58306365381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1258.58306365380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1258.58306365</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.252336611158e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.886239187827e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.896742523533e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      366004 IEndB=      366004 NGot=   939524096 MDV=   939289315</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939289315 LenY=   939174630</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     54 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523224 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 640000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 0 Test12= 2.42D-14 1.00D-09 XBig12= 3.40D+03 3.88D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 159 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 1.24D+03 6.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 5.15D+00 1.79D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 2.17D-03 2.43D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">110 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 3.62D-07 5.18D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 4.97D-11 5.60D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 6.49D-15 5.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 764 with 162 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 371.04 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">682.595 -27.428 258.525 4.424 58.381 171.995</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1540.867 -70.901 461.984 -11.182 167.850 326.650</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9829.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Mar  3 06:21:19 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-18.74982 -18.73930 -14.07643 -14.06686 -14.05435 -14.04747 -10.01662 -10.00579 -9.95739 -9.94987 -9.93352 -9.92924 -9.92901 -9.92576 -9.92303 -9.92168 -9.92126 -9.92081 -9.92062 -9.92048 -9.92033 -9.92022 -9.91763 -9.91725 -9.91673 -9.91633 -9.91560 -9.91245 -9.90988 -0.97600 -0.96598 -0.93014 -0.92163 -0.79933 -0.79301 -0.79180 -0.78594 -0.74237 -0.73450 -0.72608 -0.69052 -0.68812 -0.68560 -0.68058 -0.66002 -0.61768 -0.60285 -0.57425 -0.56530 -0.56028 -0.55688 -0.54962 -0.54925 -0.53302 -0.51172 -0.50665 -0.50007 -0.49464 -0.46818 -0.46336 -0.45643 -0.44264 -0.43338 -0.42953 -0.42193 -0.41958 -0.41479 -0.39993 -0.39655 -0.39380 -0.38887 -0.38634 -0.38468 -0.38240 -0.38086 -0.37455 -0.36693 -0.35261 -0.34912 -0.34707 -0.34550 -0.34141 -0.33879 -0.32234 -0.32099 -0.31822 -0.31571 -0.31257 -0.31045 -0.30661 -0.30217 -0.28884 -0.28141 -0.25053 -0.24735 -0.24212 -0.24172 -0.24041 -0.23693 -0.21504 -0.20382 -0.19892 -0.19182</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="235">-0.10847 -0.10112 -0.05355 -0.04814 -0.04658 -0.03890 -0.02230 -0.01436 0.01012 0.02118 0.03193 0.04487 0.07113 0.07611 0.08572 0.08853 0.09003 0.09380 0.09882 0.10016 0.10310 0.10850 0.11026 0.11461 0.11842 0.12250 0.12539 0.12719 0.12849 0.13173 0.13750 0.14104 0.14375 0.15007 0.15526 0.16124 0.16480 0.17686 0.18024 0.18735 0.19697 0.19844 0.20526 0.21122 0.21248 0.21847 0.21929 0.22354 0.22596 0.22763 0.23083 0.24496 0.25018 0.25209 0.25679 0.26571 0.26782 0.27041 0.27405 0.27787 0.28283 0.28588 0.28806 0.29563 0.30085 0.30158 0.30564 0.31294 0.31446 0.32534 0.32613 0.33022 0.33263 0.33849 0.34022 0.34390 0.34558 0.34720 0.35001 0.35643 0.35975 0.36184 0.36593 0.36686 0.37226 0.37756 0.38105 0.38455 0.38747 0.39180 0.39337 0.39812 0.40199 0.40765 0.41038 0.41365 0.41972 0.42034 0.42369 0.42509 0.42818 0.42855 0.43599 0.43882 0.44042 0.45072 0.45364 0.46041 0.47215 0.48129 0.48551 0.48647 0.49743 0.49957 0.50192 0.50918 0.52062 0.53522 0.55189 0.55937 0.56072 0.56637 0.57365 0.57974 0.58342 0.59104 0.60346 0.60832 0.61129 0.61915 0.62844 0.64211 0.64437 0.64699 0.65858 0.66074 0.67571 0.68526 0.68857 0.70575 0.70895 0.72011 0.73509 0.74071 0.75070 0.76687 0.77231 0.79384 0.80796 0.82378 0.84091 0.84856 0.85479 0.87983 0.89080 0.89277 0.90503 0.91048 0.91438 0.92467 0.93371 0.93813 0.94730 0.94844 0.95666 0.96714 0.97260 0.97369 0.99200 1.00383 1.00665 1.02225 1.03111 1.04083 1.05993 1.07208 1.09256 1.11327 1.11844 1.12140 1.13303 1.14240 1.15931 1.16586 1.18136 1.19234 1.19505 1.21341 1.22973 1.24319 1.26373 1.27959 1.30553 1.33715 1.34796 1.36652 1.40632 1.42535 1.42786 1.47658 1.48168 1.49044 1.53434 1.53697 1.71392 1.72167 22.26676 22.29332 22.38858 22.44664 22.45484 22.46238 22.51417 22.52088 22.54165 22.54992 22.57896 22.59491 22.60307 22.62196 22.64500 22.65195 22.65709 22.67662 22.68546 22.73702 22.74409 22.76602 22.77691 31.41670 31.43565 31.51097 31.51590 41.55851 41.56247</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="53">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O N N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="53">-0.213738 -0.222699 -0.379053 -0.392704 0.039480 0.037059 -0.377512 -0.539161 -0.552636 0.223082 0.254388 0.471615 0.473396 -0.295436 -0.298861 -0.388481 -0.384307 -0.380888 -0.385117 -0.292531 -0.281534 -0.221812 -0.217444 -0.232899 -0.232511 -0.243663 -0.244920 -0.243902 -0.238798 0.237917 0.230891 0.237221 0.238729 0.250178 0.239856 0.315188 0.294918 0.222574 0.223490 0.231181 0.230674 0.241452 0.236801 0.221448 0.216496 0.251705 0.253641 0.229282 0.230508 0.230552 0.231386 0.231954 0.233543</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O N N N N C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.213738 -0.222699 -0.063865 -0.097786 0.039480 0.037059 0.091296 -0.063211 -0.062601 0.223082 0.254388 0.471615 0.473396 -0.072862 -0.075371 -0.157299 -0.153633 -0.139436 -0.148316 -0.071083 -0.065037 0.029893 0.036197 -0.003617 -0.002004 -0.013111 -0.013534 -0.011948 -0.005256</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.10302055e+00 -4.23993493e-01 6.29914029e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.82595431e+02 -2.74275444e+01 2.58525003e+02 4.42366016e+00 5.83813782e+01 1.71995250e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.5128 -4.6618 -4.3624 0.0003 0.0006 0.0006 12.7347 15.3501 21.5692</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="153">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="153">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="153">12.5372 14.8259 21.5201 23.1027 38.4795 43.5009 44.3750 46.3156 60.6240 88.9155 102.9000 104.1315 110.8193 136.0832 155.1312 166.4704 184.3027 194.5121 200.7566 205.8709 210.7647 246.7150 276.3644 292.8385 310.9596 316.4093 353.3772 367.3612 384.3548 402.9242 404.3284 412.9010 427.0020 427.7963 445.0188 511.9424 514.2961 549.1206 554.8288 588.5093 602.5922 609.4772 615.5622 615.8636 620.8440 630.3423 658.3667 674.6019 694.0168 696.0452 739.5360 767.6743 768.2399 792.0392 833.4316 837.5881 844.7602 849.2989 862.6644 878.0756 879.8756 924.5579 925.2213 927.2103 931.1322 940.1763 942.5099 969.0989 979.2165 980.5904 987.1176 987.3843 990.5988 993.3134 1001.4344 1005.5133 1009.9414 1025.2713 1026.1754 1042.4192 1069.7725 1082.5264 1083.8136 1104.1752 1126.4777 1138.9662 1172.4856 1173.4775 1183.7047 1191.0103 1191.7945 1192.9183 1202.0914 1222.0150 1236.7952 1237.4108 1259.8293 1262.5985 1263.6617 1294.8041 1296.8640 1310.0881 1321.1799 1323.6735 1345.9012 1348.1012 1350.9910 1354.7869 1387.0223 1387.2927 1439.5972 1440.1384 1444.5650 1453.6091 1471.7274 1482.3787 1482.8253 1488.8925 1499.5380 1552.9779 1553.5503 1580.4162 1580.9290 1608.4991 1608.7059 1630.4870 1632.8535 1636.2404 1643.2296 2972.2665 2976.8077 2979.4293 3012.8955 3016.8168 3034.4293 3074.9012 3082.2097 3085.6488 3087.8076 3119.6541 3121.4715 3127.4851 3128.4564 3135.2786 3136.2866 3140.1477 3140.9935 3149.9990 3150.9514 3165.6549 3167.0663 3367.3149 3374.0856</array>
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                        x3="-2.384861"
                        y3="2.324731"
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                        x3="-2.985871"
                        y3="-2.557786"
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                        y3="1.757393"
                        z3="-0.701891"/>
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                        y3="-1.898063"
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                        x3="-2.505497"
                        y3="3.609095"
                        z3="0.345029"/>
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                        id="a17"
                        x3="-3.013126"
                        y3="-3.671023"
                        z3="-0.555949"/>
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                        id="a18"
                        x3="-3.571931"
                        y3="1.555977"
                        z3="-0.45262"/>
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                        x3="-4.228554"
                        y3="-2.067591"
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                        y3="1.648606"
                        z3="-0.989593"/>
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                        x3="0.695472"
                        y3="-1.485467"
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                        z3="-0.928971"/>
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                        x3="-4.829575"
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                        z3="-0.04444"/>
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                        x3="-4.931618"
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                        z3="1.571833"/>
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                        z3="-1.637115"/>
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                        y3="-0.684058"
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                        z3="-0.059636"/>
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                        z3="-0.362486"/>
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                        id="a48"
                        x3="-3.835375"
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                        id="a49"
                        x3="-4.235427"
                        y3="-5.120045"
                        z3="-1.613747"/>
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                        id="a50"
                        x3="-5.727258"
                        y3="1.437787"
                        z3="-0.202012"/>
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                        x3="-6.39258"
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                        z3="0.866031"/>
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                        id="a52"
                        x3="-5.906965"
                        y3="3.706335"
                        z3="0.877038"/>
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                        id="a53"
                        x3="-6.406889"
                        y3="-4.233754"
                        z3="-0.712626"/>
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               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.2716999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H24N4O2/c28-22(26-24-18-8-14-20-10-3-1-4-11-20)16-7-17-23(29)27-25-19-9-15-21-12-5-2-6-13-21/h1-6,8-15,18-19,26-27H,7,16-17H2">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
