<?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-KIMIK2106</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000115023</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="0.8702"
                        y3="-4.1827"
                        z3="-0.5879"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.1519"
                        y3="2.7075"
                        z3="-0.1682"/>
                  <atom elementType="O" id="a3" x3="1.4146" y3="4.8446" z3="0.2075"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.6828"
                        y3="-2.1119"
                        z3="0.0451"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-6.8977"
                        y3="0.0573"
                        z3="0.3047"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.7992"
                        y3="-2.0100"
                        z3="0.0937"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.2244"
                        y3="-1.4091"
                        z3="-0.4100"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.3065"
                        y3="1.8834"
                        z3="0.1561"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-6.1870"
                        y3="-0.9628"
                        z3="0.1345"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.6726"
                        y3="-3.2838"
                        z3="0.1798"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.8759"
                        y3="-2.8446"
                        z3="-0.6627"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.7780"
                        y3="-2.1451"
                        z3="0.6767"/>
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                        id="a13"
                        x3="-0.6336"
                        y3="-0.2926"
                        z3="-0.2184"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.5681"
                        y3="-2.8180"
                        z3="1.0427"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.7027"
                        y3="-1.2909"
                        z3="-0.8072"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.0884"
                        y3="0.9912"
                        z3="-0.1148"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.0160"
                        y3="-0.4872"
                        z3="-0.1345"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.9742"
                        y3="2.0654"
                        z3="0.0748"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.8263"
                        y3="0.6449"
                        z3="0.0557"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.2969"
                        y3="1.2160"
                        z3="-0.1954"/>
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                        id="a21"
                        x3="5.4866"
                        y3="-1.9493"
                        z3="1.8853"/>
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                        id="a22"
                        x3="5.5710"
                        y3="-2.2545"
                        z3="-1.5982"/>
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                        x3="-2.5910"
                        y3="-1.7661"
                        z3="-0.2351"/>
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                        x3="-0.4375"
                        y3="3.3460"
                        z3="0.1787"/>
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                        x3="-4.2034"
                        y3="0.4575"
                        z3="0.1402"/>
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                        x3="1.8080"
                        y3="2.5059"
                        z3="-0.0882"/>
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                        x3="0.9387"
                        y3="3.5729"
                        z3="0.0992"/>
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                        x3="-4.7782"
                        y3="-0.8120"
                        z3="0.0406"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.9706"
                        y3="-1.9263"
                        z3="-0.1475"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.8891"
                        y3="2.6611"
                        z3="1.0523"/>
                  <atom elementType="C"
                        id="a31"
                        x3="1.5453"
                        y3="5.5929"
                        z3="-0.9996"/>
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                        id="a32"
                        x3="1.9981"
                        y3="-3.8607"
                        z3="1.0512"/>
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                        x3="2.4948"
                        y3="-2.3104"
                        z3="-1.5436"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.3621"
                        y3="-3.7451"
                        z3="-1.0611"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.0356"
                        y3="-2.5758"
                        z3="1.2731"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.3491"
                        y3="-1.4861"
                        z3="1.3406"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.0113"
                        y3="-1.9538"
                        z3="-1.2360"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.1263"
                        y3="-3.6410"
                        z3="0.5829"/>
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                        id="a39"
                        x3="3.8826"
                        y3="-3.2900"
                        z3="1.7551"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.3196"
                        y3="-0.5600"
                        z3="-0.2738"/>
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                        id="a41"
                        x3="4.1108"
                        y3="-0.6859"
                        z3="-1.5066"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.9970"
                        y3="0.3997"
                        z3="-0.3497"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.8648"
                        y3="-2.5307"
                        z3="2.7337"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.9590"
                        y3="-1.0815"
                        z3="2.2961"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.3623"
                        y3="-1.6006"
                        z3="1.3297"/>
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                        id="a46"
                        x3="6.2834"
                        y3="-2.8078"
                        z3="-0.9804"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.0015"
                        y3="-2.9605"
                        z3="-2.2084"/>
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                        id="a48"
                        x3="6.1782"
                        y3="-1.6730"
                        z3="-2.3030"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.4300"
                        y3="-4.9375"
                        z3="-0.8378"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.9915"
                        y3="-2.6601"
                        z3="-0.3846"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.1047"
                        y3="4.1940"
                        z3="0.3269"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.8258"
                        y3="1.3393"
                        z3="0.2882"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.3774"
                        y3="-2.9306"
                        z3="-0.2300"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.9406"
                        y3="2.8559"
                        z3="0.8247"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.8081"
                        y3="1.6700"
                        z3="1.5101"/>
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                        id="a56"
                        x3="3.5331"
                        y3="3.4276"
                        z3="1.7478"/>
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                        id="a57"
                        x3="1.9411"
                        y3="6.5808"
                        z3="-0.7491"/>
                  <atom elementType="H"
                        id="a58"
                        x3="0.5700"
                        y3="5.7180"
                        z3="-1.4807"/>
                  <atom elementType="H"
                        id="a59"
                        x3="2.2421"
                        y3="5.1002"
                        z3="-1.6850"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
               </bondArray>
               <formula concise="C 22 H 28 N 4 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.2591999999997</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/C22H28N4O5/c1-5-25(6-2)13-15(27)12-23-22-16-8-7-14(26(28)29)9-18(16)24-19-11-21(31-4)20(30-3)10-17(19)22/h7-11,15,23,27H,5-6,12-13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,30,31,14,15,29,23,25,20,24,12,11,28,10,17,16,19,18,26,27,13,7,8,6,9,1,4,5,2,3/E:(1,2)(5,6)(28,29)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,28.1,29.1/rA:59OOOO1O1NNN2NCCCC3CCC3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s1;s6s10;s7s10;s7;s6;s6;s13;s13;s8s16;s8s17;s16;s14;s15;s17;s18;s19;s2s20;s3s24s26;s9s25;s23s28;s2;s3;s10;s11;s11;s12;s12;s7;s14;s14;s15;s15;s20;s21;s21;s21;s22;s22;s22;s1;s23;s24;s25;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28317.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=000115023.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000115023</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 28 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">10 49 26 30 27 31 9 9 11 14 15 12 13 37 18 19 28 11 12 32 33 34 35 36 16 17 21 38 39 22 40 41 18 20 19 23 24 25 26 42 43 44 45 46 47 48 29 50 27 51 28 52 27 29 53 54 55 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.4287 0.9724 1.3613 1.4266 1.3621 1.4262 1.2547 1.2549 1.4564 1.4645 1.4646 1.4245 1.4211 1.0171 1.3471 1.3469 1.42 1.5332 1.531 1.0946 1.0984 1.0982 1.0969 1.096 1.3986 1.3985 1.5193 1.0956 1.0955 1.5193 1.0951 1.098 1.4052 1.4057 1.4051 1.4058 1.3924 1.3924 1.3916 1.0864 1.0958 1.0955 1.0941 1.0933 1.0932 1.0971 1.3916 1.0867 1.397 1.0891 1.3971 1.0894 1.389 1.389 1.0867 1.0933 1.0947 1.0945 1.0933 1.0947 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">10 26 27 11 11 14 12 12 13 18 4 4 5 1 1 1 11 11 12 6 6 6 10 10 33 7 7 7 10 10 35 7 7 16 6 6 6 21 21 38 6 6 6 22 22 40 13 13 18 13 13 19 8 8 16 8 8 17 16 16 26 14 14 14 43 43 44 15 15 15 46 46 47 17 17 29 18 18 27 19 19 28 2 2 20 3 3 24 9 9 25 23 23 28 2 2 2 54 54 55 3 3 3 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 2 3 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">49 30 31 14 15 15 13 37 37 19 5 28 28 11 12 32 12 32 32 10 33 34 33 34 34 10 35 36 35 36 36 16 17 17 21 38 39 38 39 39 22 40 41 40 41 41 18 20 20 19 23 23 16 24 24 17 25 25 26 42 42 43 44 45 44 45 45 46 47 48 47 48 48 29 50 50 27 51 51 28 52 52 20 27 27 24 26 26 25 29 29 28 53 53 54 55 56 55 56 56 57 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">107.6467 117.0683 117.0366 110.6847 110.6694 110.2191 122.5298 115.6515 112.9753 120.0929 122.0307 118.9866 118.9827 109.0107 108.3116 105.2591 115.081 110.7971 107.9019 112.1056 110.9623 112.1872 107.9206 108.1754 105.1561 111.3331 109.2332 110.7296 108.5329 109.8367 107.0522 119.723 119.707 120.5701 111.1821 114.2049 109.3034 110.7475 105.3067 105.5492 111.1874 112.061 109.2574 110.7905 109.0225 104.2516 117.773 121.7821 120.4449 117.7765 121.7747 120.4488 121.8914 120.0634 118.0452 121.8961 120.0614 118.0425 120.381 121.5359 118.0812 109.552 111.6991 112.6104 107.2275 106.6189 108.8692 113.5273 113.7335 108.338 109.149 105.7014 105.7858 120.3777 122.1806 117.4416 121.6565 119.3478 118.9956 121.6602 117.6682 120.6716 119.6913 120.7985 119.5101 119.4241 120.6138 119.9621 119.9981 120.0412 119.9606 119.5103 118.2109 122.2787 108.2451 110.4249 110.6573 108.6337 108.6819 110.1341 108.2606 110.5044 110.6186 108.6612 108.6474 110.0853</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="141">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="141">49 49 49 30 30 26 26 26 31 31 27 27 27 14 14 14 15 15 15 11 11 11 15 15 15 11 11 11 14 14 14 13 13 13 37 37 37 12 12 37 37 19 19 18 18 4 4 5 5 1 1 1 12 12 12 32 32 32 1 1 1 11 11 11 32 32 32 7 7 17 17 7 7 16 16 6 6 6 38 38 38 39 39 39 6 6 6 40 40 40 41 41 41 13 13 20 20 13 13 18 18 13 13 23 23 13 13 19 19 8 8 16 16 8 8 17 17 16 16 42 42 17 17 50 50 18 18 51 51 19 19 52 52 2 2 20 20 9 9 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="141">1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="141">10 10 10 26 26 30 30 30 27 27 31 31 31 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 13 13 13 13 18 18 19 19 28 28 28 28 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 18 18 18 18 20 20 20 20 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 27 27 27 27 28 28 28 28 27 27 27 27 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="141">11 12 32 20 27 54 55 56 24 26 57 58 59 10 33 34 10 33 34 21 38 39 21 38 39 22 40 41 22 40 41 10 35 36 10 35 36 16 17 16 17 16 24 17 25 25 29 25 29 6 33 34 6 33 34 6 33 34 7 35 36 7 35 36 7 35 36 18 20 18 20 19 23 19 23 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 8 24 8 24 26 42 26 42 8 25 8 25 29 50 29 50 27 51 27 51 28 52 28 52 2 27 2 27 28 53 28 53 3 26 3 26 9 29 9 29 3 24 3 24 23 53 23 53</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="141">58.5983 -175.5076 -60.3 -90.0107 89.9978 -179.1013 62.0982 -60.1065 -90.025 90.0013 -179.6622 61.4482 -60.7227 74.269 -164.9833 -47.6856 -163.2324 -42.4847 74.8129 -177.2341 56.5568 -61.4037 60.0052 -66.204 175.8356 -62.7746 172.6251 57.6038 59.9952 -64.6052 -179.6264 -179.4721 60.6827 -56.9703 35.4558 -84.3895 157.9576 89.9727 -90.0006 -124.1237 55.903 0.0138 -179.9987 -0.0054 179.9819 -179.8612 0.006 0.1198 179.987 -175.3418 62.1665 -51.1233 62.7771 -59.7147 -173.0044 -59.9613 177.5469 64.2571 -61.8348 58.4244 175.1505 60.4232 -179.3176 -62.5915 -175.3025 -55.0433 61.6829 -179.9697 0.0221 0.0034 179.9951 179.9775 -0.0193 0.0044 -179.9923 166.5875 47.9295 -74.9437 -65.3153 176.0267 53.1536 48.3178 -70.3402 166.7866 -66.6838 58.9246 176.2345 58.6298 -175.7619 -58.452 172.7992 -61.5925 55.7175 -0.0128 179.9995 179.9954 0.0076 -179.9859 0.5084 0.0057 -179.5 -0.0037 -179.9912 179.9931 0.0056 179.9989 -0.1514 0.0022 179.852 179.9964 0.0709 -0.0156 -179.9411 -179.9957 -0.0185 -0.008 179.9692 179.9971 -0.0113 -0.4804 179.5112 -0.0079 179.9957 -179.8646 0.139 -179.9636 0.0103 -0.0379 179.936 179.8697 0.0025 -0.1068 -179.9741 -0.0314 179.9951 179.977 0.0035 -179.8616 0.1347 0.0056 -179.9982</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="141">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">318</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 29403 NPrTT= 150066 LenC2= 23309 LenP2D= 69462.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 366 RedAO= T EigKep= 1.90D-04 NBF= 366</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 18 out of a maximum of 318</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"
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                        <array dataType="xsd:double" dictRef="cc:newval" size="308">2.80070 1.87087 2.67627 2.80419 2.66847 2.80338 2.44586 2.44023 2.79587 2.81457 2.82070 2.79180 2.63229 1.93501 2.59055 2.58959 2.80047 2.92626 2.89903 2.09737 2.08843 2.12113 2.09921 2.07248 2.72690 2.73222 2.90887 2.11513 2.09083 2.92917 2.08771 2.09121 2.76335 2.71368 2.75463 2.71915 2.71685 2.71208 2.63035 2.07098 2.08834 2.08677 2.08630 2.08894 2.08942 2.08922 2.62709 2.07066 2.62201 2.06520 2.62775 2.06425 2.73736 2.70495 2.06366 2.07998 2.09146 2.08667 2.07938 2.09044 2.08812 1.91433 1.99798 2.00049 1.97127 1.97742 2.00493 2.22170 1.92151 2.02843 2.04171 2.16097 2.05296 2.06925 1.91333 1.82962 1.90898 1.98610 1.93450 1.88755 1.97389 1.89223 1.96538 1.87038 1.88462 1.87243 1.91908 1.91635 1.95171 1.88800 1.90182 1.88549 2.14876 2.07718 2.05653 1.97826 1.94595 1.87701 1.91116 1.89225 1.85394 2.02816 1.88529 1.86555 1.91894 1.90844 1.84856 2.06127 2.16138 2.05970 2.06873 2.15239 2.06177 2.16900 2.03432 2.07857 2.16490 2.03686 2.08124 2.11860 2.12685 2.03703 1.91759 1.92695 1.95677 1.89798 1.87811 1.88480 1.95128 1.95051 1.91628 1.88664 1.87712 1.87907 2.12973 2.10445 2.04881 2.12023 2.06095 2.10122 2.09032 2.07199 2.12087 2.06789 2.11050 2.10311 2.08287 2.11565 2.08452 2.08025 2.07029 2.13257 2.06983 2.13235 2.08094 1.84059 1.91898 1.93441 1.92017 1.93128 1.91724 1.83907 1.91716 1.93641 1.91821 1.93104 1.92051 0.92813 3.06642 -1.19629 -2.05513 1.14851 -3.09304 1.12074 -1.00234 -1.98210 1.17800 -3.09284 1.12503 -1.00226 1.30665 -2.90490 -0.83591 -2.65849 -0.58686 1.48214 -3.00189 1.11520 -0.91053 0.97671 -1.18939 3.06806 -1.23124 2.88683 0.90440 1.07043 -1.09469 -3.07712 -2.76080 1.44707 -0.64564 0.89635 -1.17898 3.01150 0.83336 -2.34994 -2.85054 0.24934 0.00131 3.08768 0.05773 -3.10501 -3.13266 -0.00451 0.00958 3.13773 3.06576 0.98151 -1.03061 1.02348 -1.06078 -3.07290 -1.10839 3.09054 1.07842 -0.98452 1.10811 -3.12932 1.10581 -3.08474 -1.03899 -3.01979 -0.92716 1.11859 -3.09356 0.09275 0.08928 -3.00759 -3.13913 0.02885 -0.03705 3.13094 2.97746 0.88417 -1.21820 -1.12081 3.06908 0.96671 0.89482 -1.19847 2.98234 -1.08161 1.03582 3.11968 1.06605 -3.09970 -1.01585 3.08865 -1.07710 1.00675 -0.07569 3.12244 3.02383 -0.06123 -3.13042 0.05284 0.05586 -3.04407 -0.04000 3.12325 3.07658 -0.04336 -3.12762 0.03568 0.04027 -3.07962 -3.04590 0.05344 0.04347 -3.14038 -3.10468 0.03395 0.01683 -3.12773 -3.11046 -0.03064 -0.00848 3.07134 -0.00958 -3.13910 3.11097 -0.01855 -3.14071 -0.01729 0.04410 -3.11567 -3.14046 0.01507 0.00419 -3.12347 -0.07158 3.08854 3.13331 0.01024 3.13632 -0.01698 -0.01913 3.11076</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000032 0.000006 0.001424 0.000332</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">-3.187495e-08</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="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 28 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">10 49 26 30 27 31 9 9 11 14 15 12 13 37 18 19 28 11 12 32 33 34 35 36 16 17 21 38 39 22 40 41 18 20 19 23 24 25 26 42 43 44 45 46 47 48 29 50 27 51 28 52 27 29 53 54 55 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.4821 0.99 1.4162 1.4839 1.4121 1.4835 1.2943 1.2913 1.4795 1.4894 1.4927 1.4774 1.393 1.024 1.3709 1.3704 1.4819 1.5485 1.5341 1.1099 1.1052 1.1225 1.1109 1.0967 1.443 1.4458 1.5393 1.1193 1.1064 1.55 1.1048 1.1066 1.4623 1.436 1.4577 1.4389 1.4377 1.4352 1.3919 1.0959 1.1051 1.1043 1.104 1.1054 1.1057 1.1056 1.3902 1.0958 1.3875 1.0929 1.3905 1.0924 1.4485 1.4314 1.092 1.1007 1.1068 1.1042 1.1004 1.1062 1.105</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="106">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">10 26 27 11 11 14 12 12 13 18 4 4 5 1 1 1 11 11 12 6 6 6 10 10 33 7 7 7 10 10 35 7 7 16 6 6 6 21 21 38 6 6 6 22 22 40 13 13 18 13 13 19 8 8 16 8 8 17 16 16 26 14 14 14 43 43 44 15 15 15 46 46 47 17 17 29 18 18 27 19 19 28 2 2 20 3 3 24 9 9 25 23 23 28 2 2 2 54 54 55 3 3 3 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 2 3 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">49 30 31 14 15 15 13 37 37 19 5 28 28 11 12 32 12 32 32 10 33 34 33 34 34 10 35 36 35 36 36 16 17 17 21 38 39 38 39 39 22 40 41 40 41 41 18 20 20 19 23 23 16 24 24 17 25 25 26 42 42 43 44 45 44 45 45 46 47 48 47 48 48 29 50 50 27 51 51 28 52 52 20 27 27 24 26 26 25 29 29 28 53 53 54 55 56 55 56 56 57 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">109.6847 114.4721 114.62 112.9436 113.2962 114.8726 127.2927 110.0959 116.2156 116.9816 123.8141 117.6266 118.5593 109.6238 104.8304 109.3767 113.7951 110.8396 108.1488 113.092 108.4188 112.6094 107.1628 107.9828 107.2829 109.9584 109.7984 111.8198 108.1699 108.9728 108.0304 123.1174 119.0113 117.8301 113.3427 111.4953 107.5448 109.5028 108.4191 106.2233 116.2061 108.0199 106.888 109.9497 109.3432 105.9135 118.1029 123.8391 118.0106 118.5307 123.321 118.1317 124.2741 116.5565 119.0956 124.0387 116.7032 119.2472 121.3874 121.8621 116.7101 109.8706 110.4049 112.1149 108.7454 107.6078 107.9915 111.8022 111.7575 109.7942 108.0972 107.5485 107.6617 122.0229 120.5792 117.3868 121.4794 118.0795 120.3965 119.7664 118.715 121.5184 118.4832 120.9204 120.5002 119.3404 121.2181 119.433 119.1901 118.6195 122.1857 118.5939 122.1741 119.2284 105.4595 109.9503 110.8322 110.0167 110.6514 109.8528 105.3702 109.8447 110.9492 109.9042 110.6403 110.0389</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="140">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="140">49 49 49 30 30 26 26 26 31 31 27 27 27 14 14 14 15 15 15 11 11 11 15 15 15 11 11 11 14 14 14 13 13 13 37 37 37 12 12 37 37 19 19 18 18 4 4 5 5 1 1 1 12 12 12 32 32 32 1 1 1 11 11 11 32 32 32 7 7 17 17 7 7 16 16 6 6 6 38 38 38 39 39 39 6 6 6 40 40 40 41 41 41 13 13 20 20 13 13 18 18 13 13 23 23 13 13 19 19 8 8 16 16 8 8 17 17 16 16 42 42 17 17 50 50 18 18 51 51 19 19 52 52 2 2 20 20 9 9 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="140">1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="140">10 10 10 26 26 30 30 30 27 27 31 31 31 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 13 13 13 13 18 18 19 19 28 28 28 28 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 18 18 18 18 20 20 20 20 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 27 27 27 27 28 28 28 28 27 27 27 27 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="140">11 12 32 20 27 54 55 56 24 26 57 58 59 10 33 34 10 33 34 21 38 39 21 38 39 22 40 41 22 40 41 10 35 36 10 35 36 16 17 16 17 16 24 17 25 25 29 25 29 6 33 34 6 33 34 6 33 34 7 35 36 7 35 36 7 35 36 18 20 18 20 19 23 19 23 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 8 24 8 24 26 42 26 42 8 25 8 25 29 50 29 50 27 51 27 51 28 52 28 52 2 27 2 27 28 53 28 53 3 26 3 26 9 29 9 29 3 24 3 24 23 53 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="140">53.181 175.6956 -68.5389 -117.7455 65.8035 -177.1944 64.2373 -57.4092 -113.5575 67.5123 -177.1958 64.4725 -57.4146 74.8613 -166.4466 -47.8991 -152.3302 -33.6381 84.9094 -172.0058 63.8868 -52.1803 55.9567 -68.1507 175.7822 -70.5386 165.4048 51.8214 61.3314 -62.7252 -176.3086 -158.1793 82.9173 -36.9825 51.3718 -67.5316 172.5687 47.7522 -134.6373 -163.3308 14.2797 0.0815 176.9195 3.3054 -177.9072 -179.4932 -0.2635 0.5529 179.7827 175.6638 56.2462 -59.0407 58.6496 -60.768 -176.0549 -63.498 177.0844 61.7975 -56.4238 63.4739 -179.3122 63.3414 -176.7609 -59.547 -173.0374 -53.1397 64.0742 -177.2526 5.3066 5.1104 -172.3304 -179.8511 1.6597 -2.1142 179.3967 170.5977 50.662 -69.7948 -64.2169 175.8474 55.3907 51.2722 -68.6635 170.8798 -61.9581 59.3656 178.7604 61.0975 -177.5787 -58.184 176.9821 -61.6942 57.7005 -4.3396 178.8973 173.2528 -3.5102 -179.3576 3.0299 3.1993 -174.4132 -2.2969 178.9446 176.2716 -2.4869 -179.1954 2.0472 2.3097 -176.4477 -174.5162 3.0658 2.4937 -179.9243 -177.8824 1.9469 0.966 -179.2047 -178.219 -1.7526 -0.489 175.9774 -0.5494 -179.8574 178.2458 -1.0622 -179.9417 -0.9921 2.5317 -178.5187 -179.9352 0.8637 0.2404 -178.9607 -4.1061 176.9646 179.5144 0.5851 179.6978 -0.9733 -1.0967</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="140">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.8702"
                                 y3="-4.1827"
                                 z3="-0.5879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.1519"
                                 y3="2.7075"
                                 z3="-0.1682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.4146" y3="4.8446" z3="0.2075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.6828"
                                 y3="-2.1119"
                                 z3="0.0451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.8977"
                                 y3="0.0573"
                                 z3="0.3047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.7992"
                                 y3="-2.0100"
                                 z3="0.0937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.2244"
                                 y3="-1.4091"
                                 z3="-0.4100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.3065"
                                 y3="1.8834"
                                 z3="0.1561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-6.1870"
                                 y3="-0.9628"
                                 z3="0.1345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.6726"
                                 y3="-3.2838"
                                 z3="0.1798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.8759"
                                 y3="-2.8446"
                                 z3="-0.6627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.7780"
                                 y3="-2.1451"
                                 z3="0.6767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.6336"
                                 y3="-0.2926"
                                 z3="-0.2184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.5681"
                                 y3="-2.8180"
                                 z3="1.0427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.7027"
                                 y3="-1.2909"
                                 z3="-0.8072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.0884"
                                 y3="0.9912"
                                 z3="-0.1148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.0160"
                                 y3="-0.4872"
                                 z3="-0.1345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.9742"
                                 y3="2.0654"
                                 z3="0.0748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.8263"
                                 y3="0.6449"
                                 z3="0.0557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.2969"
                                 y3="1.2160"
                                 z3="-0.1954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.4866"
                                 y3="-1.9493"
                                 z3="1.8853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.5710"
                                 y3="-2.2545"
                                 z3="-1.5982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.5910"
                                 y3="-1.7661"
                                 z3="-0.2351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.4375"
                                 y3="3.3460"
                                 z3="0.1787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.2034"
                                 y3="0.4575"
                                 z3="0.1402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.8080"
                                 y3="2.5059"
                                 z3="-0.0882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.9387"
                                 y3="3.5729"
                                 z3="0.0992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.7782"
                                 y3="-0.8120"
                                 z3="0.0406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.9706"
                                 y3="-1.9263"
                                 z3="-0.1475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.8891"
                                 y3="2.6611"
                                 z3="1.0523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.5453"
                                 y3="5.5929"
                                 z3="-0.9996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.9981"
                                 y3="-3.8607"
                                 z3="1.0512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.4948"
                                 y3="-2.3104"
                                 z3="-1.5436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.3621"
                                 y3="-3.7451"
                                 z3="-1.0611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.0356"
                                 y3="-2.5758"
                                 z3="1.2731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.3491"
                                 y3="-1.4861"
                                 z3="1.3406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.0113"
                                 y3="-1.9538"
                                 z3="-1.2360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.1263"
                                 y3="-3.6410"
                                 z3="0.5829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.8826"
                                 y3="-3.2900"
                                 z3="1.7551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.3196"
                                 y3="-0.5600"
                                 z3="-0.2738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.1108"
                                 y3="-0.6859"
                                 z3="-1.5066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.9970"
                                 y3="0.3997"
                                 z3="-0.3497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.8648"
                                 y3="-2.5307"
                                 z3="2.7337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.9590"
                                 y3="-1.0815"
                                 z3="2.2961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.3623"
                                 y3="-1.6006"
                                 z3="1.3297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.2834"
                                 y3="-2.8078"
                                 z3="-0.9804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.0015"
                                 y3="-2.9605"
                                 z3="-2.2084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.1782"
                                 y3="-1.6730"
                                 z3="-2.3030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.4300"
                                 y3="-4.9375"
                                 z3="-0.8378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.9915"
                                 y3="-2.6601"
                                 z3="-0.3846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.1047"
                                 y3="4.1940"
                                 z3="0.3269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.8258"
                                 y3="1.3393"
                                 z3="0.2882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.3774"
                                 y3="-2.9306"
                                 z3="-0.2300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.9406"
                                 y3="2.8559"
                                 z3="0.8247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.8081"
                                 y3="1.6700"
                                 z3="1.5101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.5331"
                                 y3="3.4276"
                                 z3="1.7478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="1.9411"
                                 y3="6.5808"
                                 z3="-0.7491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="0.5700"
                                 y3="5.7180"
                                 z3="-1.4807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="2.2421"
                                 y3="5.1002"
                                 z3="-1.6850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                           <bond atomRefs2="a31 a59" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 28 N 4 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">400.2591999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H28N4O5/c1-5-25(6-2)13-15(27)12-23-22-16-8-7-14(26(28)29)9-18(16)24-19-11-21(31-4)20(30-3)10-17(19)22/h7-11,15,23,27H,5-6,12-13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,30,31,14,15,29,23,25,20,24,12,11,28,10,17,16,19,18,26,27,13,7,8,6,9,1,4,5,2,3/E:(1,2)(5,6)(28,29)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,28.1,29.1/rA:59OOOO1O1NNN2NCCCC3CCC3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s1;s6s10;s7s10;s7;s6;s6;s13;s13;s8s16;s8s17;s16;s14;s15;s17;s18;s19;s2s20;s3s24s26;s9s25;s23s28;s2;s3;s10;s11;s11;s12;s12;s7;s14;s14;s15;s15;s20;s21;s21;s21;s22;s22;s22;s1;s23;s24;s25;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1692301 0.0885498 0.0609264</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-14.20459 -14.00048 -13.99653 -13.99509 -9.97087 -9.96950 -9.96480 -9.96217 -9.95708 -9.94916 -9.94789 -9.94603 -9.94532 -9.93090 -9.92695 -9.92555 -9.92494 -9.92483 -9.92362 -9.92334 -9.92216 -9.92136 -9.91047 -9.90759 -9.89225 -9.88931 -1.13464 -0.99984 -0.97911 -0.96728 -0.96377 -0.89660 -0.86947 -0.85935 -0.82051 -0.79153 -0.75895 -0.73096 -0.71240 -0.70878 -0.70262 -0.68603 -0.67820 -0.66304 -0.64897 -0.63255 -0.62291 -0.59267 -0.58858 -0.57248 -0.56680 -0.55757 -0.55188 -0.51780 -0.50989 -0.50462 -0.49635 -0.48168 -0.48083 -0.47661 -0.46726 -0.46234 -0.46164 -0.45137 -0.44529 -0.43613 -0.43301 -0.42639 -0.42104 -0.41316 -0.41131 -0.40931 -0.40713 -0.40091 -0.39618 -0.39524 -0.39337 -0.38710 -0.38089 -0.37280 -0.36506 -0.35869 -0.35309 -0.35099 -0.34686 -0.34444 -0.34018 -0.33500 -0.32724 -0.32277 -0.31963 -0.30995 -0.30822 -0.30266 -0.30028 -0.29009 -0.27797 -0.25939 -0.25071 -0.24652 -0.23821 -0.23752 -0.23229 -0.22509 -0.22404 -0.20658 -0.20086 -0.18422 -0.18016</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="252">-0.13220 -0.10198 -0.04844 -0.03898 -0.01553 0.01387 0.02219 0.04579 0.05797 0.06489 0.06873 0.07484 0.07672 0.08517 0.09630 0.09804 0.10314 0.10661 0.11218 0.11332 0.11617 0.12033 0.12825 0.12999 0.13407 0.13793 0.14168 0.14690 0.15052 0.15174 0.15276 0.15562 0.15830 0.15933 0.16339 0.16576 0.16778 0.17026 0.17491 0.17693 0.18000 0.18358 0.18568 0.18861 0.19272 0.19899 0.20169 0.20282 0.20971 0.21327 0.21605 0.22079 0.22586 0.22925 0.23049 0.23279 0.23505 0.24260 0.24586 0.24826 0.25535 0.26006 0.26617 0.26758 0.27303 0.28082 0.28775 0.29115 0.30111 0.30752 0.30819 0.31655 0.31766 0.31927 0.32344 0.32799 0.33001 0.33452 0.34038 0.34368 0.34676 0.34989 0.35350 0.35850 0.36192 0.36542 0.37147 0.37428 0.37797 0.38353 0.38833 0.39109 0.39518 0.39891 0.40023 0.40652 0.41094 0.41818 0.42371 0.42699 0.42833 0.43794 0.44419 0.44971 0.45522 0.45924 0.46494 0.47019 0.47813 0.48393 0.49111 0.49425 0.50514 0.50702 0.51108 0.51812 0.51928 0.52397 0.53267 0.54488 0.55967 0.56838 0.57026 0.57426 0.58526 0.59290 0.59410 0.61109 0.61557 0.62629 0.63275 0.64693 0.65933 0.66949 0.67626 0.69313 0.69980 0.70281 0.70360 0.72156 0.72630 0.73271 0.74095 0.74621 0.75282 0.77128 0.78278 0.79238 0.80814 0.81358 0.82974 0.83318 0.84193 0.85097 0.85654 0.87103 0.87288 0.88457 0.89855 0.90510 0.91098 0.91182 0.91773 0.92575 0.93327 0.95938 0.96213 0.97566 0.98836 0.99499 0.99796 1.00754 1.00957 1.02009 1.02713 1.03273 1.03952 1.04720 1.06224 1.06727 1.07328 1.08347 1.09073 1.09243 1.09644 1.09948 1.11167 1.11358 1.12764 1.13694 1.14490 1.14686 1.15721 1.16691 1.17905 1.19064 1.19649 1.20638 1.22143 1.23029 1.23945 1.24806 1.25499 1.28274 1.30234 1.33491 1.36542 1.38313 1.39594 1.40878 1.42400 1.46527 1.48811 1.52886 1.55758 1.57322 1.59508 1.72749 1.75333 1.79075 1.80892 22.26014 22.43957 22.48154 22.50542 22.51775 22.52786 22.53867 22.56129 22.57941 22.58538 22.60288 22.62441 22.63181 22.64444 22.65387 22.66637 22.70403 22.73043 22.74139 22.77689 22.81932 22.85140 31.36252 31.53982 31.56684 31.58633 41.47649 41.51345 41.55207 41.57916 41.59748</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="366">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366</array>
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                            delimiter="|"
                            dictRef="cc:occupation"
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                                 z3="0.265543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.10775"
                                 y3="-0.729802"
                                 z3="-0.077547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.885554"
                                 y3="1.785748"
                                 z3="0.186202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.820862"
                                 y3="0.535193"
                                 z3="-0.204178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.376342"
                                 y3="0.7733"
                                 z3="0.363626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.65301"
                                 y3="-0.993044"
                                 z3="1.104873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.876537"
                                 y3="-1.7783"
                                 z3="-2.423697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.863332"
                                 y3="-1.948992"
                                 z3="-0.192136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.270902"
                                 y3="3.081624"
                                 z3="0.285803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.227264"
                                 y3="0.521765"
                                 z3="-0.489792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.940996"
                                 y3="2.042657"
                                 z3="0.449475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.104199"
                                 y3="3.224164"
                                 z3="0.40388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.893396"
                                 y3="-0.691705"
                                 z3="-0.621568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.226714"
                                 y3="-1.948524"
                                 z3="-0.463877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.872184"
                                 y3="2.763507"
                                 z3="1.753122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.49744"
                                 y3="4.919143"
                                 z3="-0.657286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.538959"
                                 y3="-3.73427"
                                 z3="1.667769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.044066"
                                 y3="-2.746758"
                                 z3="-1.214746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.303239"
                                 y3="-3.932413"
                                 z3="-0.738274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.475773"
                                 y3="-2.618104"
                                 z3="2.254648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.627613"
                                 y3="-1.410496"
                                 z3="1.617549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.483835"
                                 y3="-2.738695"
                                 z3="-0.020764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.484172"
                                 y3="-2.956129"
                                 z3="0.161264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.448321"
                                 y3="-2.720352"
                                 z3="1.589668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.391091"
                                 y3="-0.118528"
                                 z3="-1.081614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.985756"
                                 y3="-0.839473"
                                 z3="-1.869542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.070914"
                                 y3="-0.073961"
                                 z3="0.336038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.408607"
                                 y3="-1.294492"
                                 z3="1.85285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.000997"
                                 y3="-0.221119"
                                 z3="1.550318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.188762"
                                 y3="-0.537289"
                                 z3="0.253916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.875494"
                                 y3="-1.993354"
                                 z3="-2.002048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.444618"
                                 y3="-2.729473"
                                 z3="-2.78596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.019364"
                                 y3="-1.119503"
                                 z3="-3.299986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.455989"
                                 y3="-5.239992"
                                 z3="0.061547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.378837"
                                 y3="-2.920889"
                                 z3="-0.046008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.914996"
                                 y3="3.962457"
                                 z3="0.225658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.750379"
                                 y3="1.474832"
                                 z3="-0.595894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.802987"
                                 y3="-2.872212"
                                 z3="-0.549108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.962986"
                                 y3="2.822453"
                                 z3="1.618294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.631858"
                                 y3="2.11749"
                                 z3="2.619041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.443687"
                                 y3="3.769717"
                                 z3="1.90558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="2.88857"
                                 y3="5.915779"
                                 z3="-0.403258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="1.873796"
                                 y3="4.98044"
                                 z3="-1.568889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="3.325193"
                                 y3="4.203736"
                                 z3="-0.812209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                           <bond atomRefs2="a31 a59" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 28 N 4 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">400.2591999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H28N4O5/c1-5-25(6-2)13-15(27)12-23-22-16-8-7-14(26(28)29)9-18(16)24-19-11-21(31-4)20(30-3)10-17(19)22/h7-11,15,23,27H,5-6,12-13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,30,31,14,15,29,23,25,20,24,12,11,28,10,17,16,19,18,26,27,13,7,8,6,9,1,4,5,2,3/E:(1,2)(5,6)(28,29)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,28.1,29.1/rA:59OOOO1O1NNN2NCCCC3CCC3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s1;s6s10;s7s10;s7;s6;s6;s13;s13;s8s16;s8s17;s16;s14;s15;s17;s18;s19;s2s20;s3s24s26;s9s25;s23s28;s2;s3;s10;s11;s11;s12;s12;s7;s14;s14;s15;s15;s20;s21;s21;s21;s22;s22;s22;s1;s23;s24;s25;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1853575 0.0848444 0.0623326</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= 346 346 346 346 346 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 29403 NPrTT= 150066 LenC2= 23437 LenP2D= 69921.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 366 RedAO= T EigKep= 2.31D-04 NBF= 366</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 343 344 344 344 345 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1447.61532150709</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1447.74636512784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131043620746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.33856327426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.407801853577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1447.90877185132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.570208577062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.32366527249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.585106578830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.18532187580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.861656603305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.22287712727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037555251476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.22842511708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005547989807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.23159146345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003166346367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.23237361754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000782154098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.23246226900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088651458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.23249616070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033891695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.23251156329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015402593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.23252329042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011727132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.23280542199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000282131565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.23280568596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000263970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.23280605743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000371471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.23280627971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000222278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.23280652206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000242351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.23280654427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.23280654831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.23280654871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.23280654871</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">-1448.23280655</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.444040272337e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.606994217192e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.601411288423e+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">Keep J ints in memory in canonical form, NReq=2280474449.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      425660 IEndB=      425660 NGot=  2818572288 MDV=   562813088</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   562813088 LenY=   562678691</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  67161 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">4.56149518e+00 -9.20934083e-01 -3.29946070e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029599139 -0.003574552 -0.016965317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023629526 0.008500792 -0.029145195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012143006 0.019197633 0.029215264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013662591 -0.051209938 -0.004681441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024980156 0.045133522 0.006999066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003012390 0.003732451 0.003732123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003423514 0.019493961 -0.034795671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023196967 0.028214035 0.005694745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001631896 0.004572572 0.000628110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009069608 0.009178358 0.015242859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015013831 0.005105030 0.001971602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007028288 -0.009345548 0.011910526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021082225 -0.023965331 -0.000570009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007021333 0.006871622 0.024446716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001993965 0.005298321 -0.011054070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018159076 -0.022029099 -0.000270312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017789074 -0.016721249 -0.007042608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017191495 0.002145858 0.003282993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003702336 0.010478308 -0.000438230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017096564 0.005373973 -0.000796828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010606096 -0.002385217 0.006525685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019821687 0.008383932 -0.016865828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018967713 -0.017934977 -0.000174660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009508129 0.033227511 0.001782425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037962675 0.007978395 0.004008138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000445410 -0.041497398 0.001227416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044255311 0.010638154 0.000072813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023653236 0.030108449 0.001663885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024484069 -0.032109083 -0.005864714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009561987 0.001694586 0.014331636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003955148 0.009714007 -0.014363628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007623238 0.002721965 0.012703161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001805553 0.006033543 -0.001467156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005676382 -0.014098096 -0.003249831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004976834 -0.009476389 0.010664038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006429102 0.001995249 0.002509979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003110801 -0.009981270 -0.000766942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006676373 -0.008154664 -0.007981286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007706340 -0.003706685 0.001419327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002814621 0.000987301 0.006305187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005998768 0.002052884 -0.002849775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000448496 -0.006316017 -0.000572668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003127125 -0.003301934 0.005293352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004320582 0.004339730 -0.000004321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005027532 0.003461695 -0.002913733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002687467 -0.004384482 0.004454810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004611249 -0.004517536 -0.001564138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005007329 0.002465048 -0.005475563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004570988 -0.013825530 -0.007424487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006123996 -0.001779670 0.000114541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002495318 0.002047732 0.000629947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003190466 0.001132296 0.000117291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006611145 -0.001498611 0.000491660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004241747 0.001301779 -0.003779210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000983020 -0.008082637 0.005784541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002449558 0.005087597 0.006917359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001706017 0.003797317 0.003877849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007496938 0.000780426 -0.005888857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004664492 -0.003350120 -0.007052567</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051209938</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013411256</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">-1448.29604897119</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.29605852544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009554255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.29605818436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000341084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.29605857027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000385912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.29605861962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.29605862242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.29605862920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.29605862940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.29605862951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</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">-1448.29605863</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.441442525730e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.583102213157e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.591254723435e+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">Keep J ints in memory in canonical form, NReq=2280474449.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      425660 IEndB=      425660 NGot=  2818572288 MDV=   562813088</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   562813088 LenY=   562678691</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  67161 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="366">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366</array>
                     <array dataType="xsd:string" dictRef="x:label" size="366">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="366">-18.793111 -18.789125 -18.787844 -18.787408 -18.786545 -14.198225 -14.030774 -14.005830 -13.990856 -9.975019 -9.974695 -9.972322 -9.971655 -9.965903 -9.952446 -9.950403 -9.949495 -9.947574 -9.947512 -9.938259 -9.934904 -9.933885 -9.932185 -9.928428 -9.926269 -9.925593 -9.924181 -9.912595 -9.909460 -9.896776 -9.893908 -1.096192 -0.973574 -0.953632 -0.953327 -0.940596 -0.881384 -0.861964 -0.850226 -0.800922 -0.774202 -0.747776 -0.717441 -0.706282 -0.700307 -0.696379 -0.681457 -0.668323 -0.653338 -0.638627 -0.622868 -0.622016 -0.588907 -0.584663 -0.568054 -0.561470 -0.551223 -0.550052 -0.514792 -0.505060 -0.498185 -0.490703 -0.474320 -0.469417 -0.459444 -0.455901 -0.452074 -0.451482 -0.445142 -0.440663 -0.430186 -0.425667 -0.420561 -0.414636 -0.411155 -0.404890 -0.402565 -0.402449 -0.397415 -0.392565 -0.386014 -0.384271 -0.379760 -0.377852 -0.373419 -0.366470 -0.360992 -0.348870 -0.345164 -0.341889 -0.341120 -0.337418 -0.331621 -0.329693 -0.324422 -0.314936 -0.313895 -0.308060 -0.307318 -0.302519 -0.297047 -0.279476 -0.257549 -0.255535 -0.248037 -0.245526 -0.245048 -0.232442 -0.225953 -0.222245 -0.216199 -0.208005 -0.180155 -0.179877 -0.129521 -0.096302 -0.052328 -0.041859 -0.013869 0.006753 0.010025 0.026040 0.045881 0.054259 0.055449 0.062331 0.072850 0.077602 0.081233 0.085598 0.090215 0.098242 0.102117 0.105420 0.113942 0.115700 0.117344 0.121225 0.126136 0.130167 0.133149 0.136817 0.141742 0.142947 0.145569 0.149127 0.150168 0.152166 0.156608 0.159526 0.160944 0.162476 0.165227 0.171987 0.175571 0.176300 0.176822 0.178882 0.181079 0.185307 0.186979 0.192881 0.201657 0.205181 0.208110 0.210352 0.213515 0.221041 0.223956 0.225877 0.233543 0.236958 0.243040 0.246258 0.249759 0.252889 0.256583 0.262581 0.267060 0.269629 0.273506 0.275904 0.284501 0.290845 0.292875 0.298179 0.303990 0.308342 0.314082 0.316196 0.319072 0.321505 0.324915 0.329401 0.334556 0.338152 0.342460 0.346978 0.350382 0.356446 0.362161 0.363135 0.373098 0.378238 0.379928 0.381823 0.386397 0.389004 0.394318 0.395850 0.399557 0.408445 0.411085 0.415462 0.419513 0.426845 0.432182 0.439015 0.445203 0.450121 0.457179 0.462984 0.473006 0.478639 0.482263 0.488865 0.495089 0.496111 0.498920 0.508624 0.514206 0.518656 0.529748 0.538043 0.546019 0.556976 0.563843 0.565568 0.568336 0.586804 0.596698 0.606243 0.609239 0.618418 0.631942 0.634592 0.643750 0.648974 0.663661 0.672822 0.688328 0.691435 0.696154 0.712502 0.714305 0.737385 0.749002 0.751549 0.753974 0.765249 0.768060 0.789274 0.805391 0.811280 0.822544 0.828578 0.836457 0.842426 0.851993 0.859095 0.874888 0.885107 0.893534 0.896002 0.906438 0.910027 0.923634 0.932369 0.934080 0.941834 0.948993 0.956609 0.965636 0.982815 0.989568 0.996975 1.002701 1.009398 1.019325 1.031530 1.043462 1.057518 1.060335 1.067105 1.076839 1.088571 1.093558 1.099323 1.103851 1.114826 1.117414 1.124306 1.129556 1.135196 1.141319 1.151884 1.158410 1.163076 1.172499 1.188293 1.194405 1.205943 1.207611 1.221120 1.257443 1.261115 1.281444 1.288855 1.294273 1.338547 1.341895 1.373005 1.391059 1.399739 1.413102 1.445986 1.456053 1.526936 1.549833 1.565454 1.630283 1.711531 1.728240 1.768333 1.783111 22.252937 22.433334 22.458577 22.505405 22.511464 22.518837 22.525772 22.557372 22.563368 22.594520 22.597155 22.612342 22.623818 22.634504 22.640657 22.646178 22.686932 22.717066 22.734927 22.752947 22.784468 22.813381 31.356846 31.521154 31.538609 31.586184 41.461631 41.487985 41.546421 41.563608 41.571117</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="366">29.117429 29.117450 29.116860 29.116835 29.118620 22.046853 22.046032 22.049812 22.045119 15.955126 15.959404 15.955438 15.954899 15.954140 15.953059 15.958353 15.953401 15.958533 15.956913 15.957444 15.959127 15.952601 15.952979 15.954178 15.958778 15.952404 15.953960 15.951391 15.952419 15.956646 15.957025 2.495045 2.433919 2.491005 2.618943 2.819637 1.783348 1.871782 1.737502 1.615426 1.679935 1.708160 1.741624 1.644101 1.714119 1.410543 1.630967 1.622202 1.756451 1.640241 1.754156 1.630368 1.658124 1.379123 1.693896 1.544812 1.629980 1.554511 1.436573 1.821618 1.466534 1.627875 1.628843 1.932657 1.471641 1.702339 1.194926 1.425794 1.550242 1.418436 1.712853 1.595150 1.243700 1.399374 1.408205 1.341632 1.299110 1.419033 1.404208 1.302667 1.324644 1.142640 1.299886 1.168617 1.143263 1.354361 1.404072 1.202740 1.366899 1.267066 1.397866 1.366166 1.520260 1.447271 1.171773 1.471708 1.542785 1.664875 1.276678 1.350103 1.612361 1.771726 2.152936 2.099881 2.186029 1.400652 2.379997 1.737717 2.576235 1.972967 1.809551 1.924227 1.639776 1.716972 2.323233 1.761753 1.687719 1.615523 1.660909 1.920278 1.576883 1.853333 1.914723 1.513519 1.458625 1.290244 1.867361 1.450964 1.943490 1.637342 1.574696 1.459899 1.402496 1.311205 1.500450 1.412042 1.453499 1.524359 1.410326 1.459832 1.406997 1.410857 1.155968 1.146073 1.342323 1.507791 1.576889 1.359311 1.365732 1.356012 1.292590 1.499561 1.603858 1.586661 1.453402 1.450193 1.308276 1.829304 1.916749 1.658668 1.864476 2.226483 1.528620 1.624581 1.612979 1.576540 1.757956 1.594537 1.335889 1.601161 1.560213 1.505364 1.492366 1.715655 1.513586 1.478550 2.062178 1.666467 1.354666 1.599102 1.768469 1.814984 1.733251 1.766773 1.653428 1.595319 1.980855 1.652644 1.822286 1.857809 1.592097 1.999800 1.616726 1.892818 1.675240 1.863056 1.684228 1.902314 1.839032 2.191750 1.810084 1.820890 2.197779 1.718338 2.079510 1.933736 2.314500 2.096512 1.875113 1.843126 1.676624 2.235426 1.966356 1.994200 2.099062 2.448218 2.234673 2.031230 2.130916 2.219113 1.990742 2.067586 1.896605 2.172819 2.049290 2.132825 1.965759 2.059278 2.636493 2.076240 1.990551 1.854167 1.915113 2.226187 2.295936 1.997870 2.070820 2.258331 2.296462 2.335251 2.434379 2.231489 2.882061 2.321257 2.385627 2.811387 2.171093 3.153424 2.570121 2.328895 2.309704 2.345624 2.376087 2.408371 2.581309 2.230662 2.320412 2.352977 2.430401 2.315970 2.332723 2.439992 2.446567 2.456055 2.788171 2.528071 2.724688 2.610778 2.653736 2.475120 2.891391 2.794472 2.830076 2.664934 2.844220 2.783826 2.761057 2.624775 2.701908 2.839930 2.811765 2.645777 2.892231 2.841289 2.711164 2.570724 2.819510 2.855437 2.780598 2.907798 2.718725 2.787500 2.754149 2.685631 2.763045 2.752768 2.755246 2.800391 2.789800 2.787171 2.636332 2.866899 2.675351 2.689287 2.752934 2.767884 2.692214 2.811428 2.757289 2.844254 2.875579 2.831938 2.783763 2.891281 2.821977 2.759316 2.872560 2.902531 3.097870 2.918370 2.843795 2.956359 3.792757 3.105845 3.076554 3.145821 3.178201 4.215353 4.335022 4.546475 3.588795 4.725748 5.394193 5.346620 5.411945 57.411333 57.406937 57.408173 57.404588 57.399299 57.410273 57.393438 57.406178 57.402546 57.403227 57.412937 57.401582 57.394522 57.388303 57.387663 57.382898 57.404167 57.400667 57.401175 57.395956 57.384823 57.389204 80.066698 80.072177 80.069966 80.066989 105.851712 105.848587 105.842208 105.839380 105.838144</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.441442525730D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT23321.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-22T06:32:59.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="366">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="366">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                     <property dictRef="cc:force">
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                        id="a58"
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                        id="a59"
                        x3="3.32519349"
                        y3="4.20373629"
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               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.2591999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H28N4O5/c1-5-25(6-2)13-15(27)12-23-22-16-8-7-14(26(28)29)9-18(16)24-19-11-21(31-4)20(30-3)10-17(19)22/h7-11,15,23,27H,5-6,12-13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,30,31,14,15,29,23,25,20,24,12,11,28,10,17,16,19,18,26,27,13,7,8,6,9,1,4,5,2,3/E:(1,2)(5,6)(28,29)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,28.1,29.1/rA:59OOOO1O1NNN2NCCCC3CCC3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s1;s6s10;s7s10;s7;s6;s6;s13;s13;s8s16;s8s17;s16;s14;s15;s17;s18;s19;s2s20;s3s24s26;s9s25;s23s28;s2;s3;s10;s11;s11;s12;s12;s7;s14;s14;s15;s15;s20;s21;s21;s21;s22;s22;s22;s1;s23;s24;s25;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2111</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000115023</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H28N4O5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="0.95464"
                        y3="-4.48915"
                        z3="0.46778"/>
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                        id="a2"
                        x3="3.35188"
                        y3="2.15188"
                        z3="0.50528"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.65993"
                        y3="4.51876"
                        z3="0.49986"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.93703"
                        y3="-1.83688"
                        z3="-1.02443"/>
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                        id="a5"
                        x3="-6.94651"
                        y3="0.44384"
                        z3="-1.05579"/>
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                        id="a6"
                        x3="3.64007"
                        y3="-1.86494"
                        z3="-0.15704"/>
                  <atom elementType="N"
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                        x3="0.0052"
                        y3="-1.90096"
                        z3="0.30719"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.23694"
                        y3="1.76439"
                        z3="-0.04299"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-6.3454"
                        y3="-0.69067"
                        z3="-0.91798"/>
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                        id="a10"
                        x3="1.89271"
                        y3="-3.40025"
                        z3="0.82954"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.74562"
                        y3="-3.01714"
                        z3="-0.40476"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.99726"
                        y3="-2.26395"
                        z3="1.33998"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.68678"
                        y3="-0.69798"
                        z3="0.18741"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.82201"
                        y3="-2.21651"
                        z3="0.67825"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.95271"
                        y3="-1.08445"
                        z3="-1.39038"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.04479"
                        y3="0.59198"
                        z3="0.26554"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.10775"
                        y3="-0.7298"
                        z3="-0.07755"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.88555"
                        y3="1.78575"
                        z3="0.1862"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.82086"
                        y3="0.53519"
                        z3="-0.20418"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.37634"
                        y3="0.7733"
                        z3="0.36363"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.65301"
                        y3="-0.99304"
                        z3="1.10487"/>
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                        id="a22"
                        x3="4.87654"
                        y3="-1.7783"
                        z3="-2.4237"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.86333"
                        y3="-1.94899"
                        z3="-0.19214"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.2709"
                        y3="3.08162"
                        z3="0.2858"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.22726"
                        y3="0.52177"
                        z3="-0.48979"/>
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                        id="a26"
                        x3="1.9410"
                        y3="2.04266"
                        z3="0.44948"/>
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                        x3="1.1042"
                        y3="3.22416"
                        z3="0.40388"/>
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                        id="a28"
                        x3="-4.8934"
                        y3="-0.69171"
                        z3="-0.62157"/>
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                        x3="-4.22671"
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                        id="a30"
                        x3="3.87218"
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                        z3="1.75312"/>
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                        id="a31"
                        x3="2.49744"
                        y3="4.91914"
                        z3="-0.65729"/>
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                        id="a32"
                        x3="2.53896"
                        y3="-3.73427"
                        z3="1.66777"/>
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                        x3="2.04407"
                        y3="-2.74676"
                        z3="-1.21475"/>
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                        id="a34"
                        x3="3.30324"
                        y3="-3.93241"
                        z3="-0.73827"/>
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                        id="a35"
                        x3="0.47577"
                        y3="-2.6181"
                        z3="2.25465"/>
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                        x3="1.62761"
                        y3="-1.4105"
                        z3="1.61755"/>
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                        id="a37"
                        x3="-0.48384"
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                        x3="5.48417"
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                        id="a39"
                        x3="4.44832"
                        y3="-2.72035"
                        z3="1.58967"/>
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                        id="a40"
                        x3="4.39109"
                        y3="-0.11853"
                        z3="-1.08161"/>
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                        id="a41"
                        x3="2.98576"
                        y3="-0.83947"
                        z3="-1.86954"/>
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                        id="a42"
                        x3="2.07091"
                        y3="-0.07396"
                        z3="0.33604"/>
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                        id="a43"
                        x3="6.40861"
                        y3="-1.29449"
                        z3="1.85285"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.0010"
                        y3="-0.22112"
                        z3="1.55032"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.18876"
                        y3="-0.53729"
                        z3="0.25392"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.87549"
                        y3="-1.99335"
                        z3="-2.00205"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.44462"
                        y3="-2.72947"
                        z3="-2.78596"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.01936"
                        y3="-1.1195"
                        z3="-3.29999"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.45599"
                        y3="-5.23999"
                        z3="0.06155"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.37884"
                        y3="-2.92089"
                        z3="-0.04601"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.9150"
                        y3="3.96246"
                        z3="0.22566"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.75038"
                        y3="1.47483"
                        z3="-0.59589"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.80299"
                        y3="-2.87221"
                        z3="-0.54911"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.96299"
                        y3="2.82245"
                        z3="1.61829"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.63186"
                        y3="2.11749"
                        z3="2.61904"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.44369"
                        y3="3.76972"
                        z3="1.90558"/>
                  <atom elementType="H"
                        id="a57"
                        x3="2.88857"
                        y3="5.91578"
                        z3="-0.40326"/>
                  <atom elementType="H"
                        id="a58"
                        x3="1.8738"
                        y3="4.98044"
                        z3="-1.56889"/>
                  <atom elementType="H"
                        id="a59"
                        x3="3.32519"
                        y3="4.20374"
                        z3="-0.81221"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
               </bondArray>
               <formula concise="C 22 H 28 N 4 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.2591999999997</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/C22H28N4O5/c1-5-25(6-2)13-15(27)12-23-22-16-8-7-14(26(28)29)9-18(16)24-19-11-21(31-4)20(30-3)10-17(19)22/h7-11,15,23,27H,5-6,12-13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,30,31,14,15,29,23,25,20,24,12,11,28,10,17,16,19,18,26,27,13,7,8,6,9,1,4,5,2,3/E:(1,2)(5,6)(28,29)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,28.1,29.1/rA:59OOOO1O1NNN2NCCCC3CCC3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s1;s6s10;s7s10;s7;s6;s6;s13;s13;s8s16;s8s17;s16;s14;s15;s17;s18;s19;s2s20;s3s24s26;s9s25;s23s28;s2;s3;s10;s11;s11;s12;s12;s7;s14;s14;s15;s15;s20;s21;s21;s21;s22;s22;s22;s1;s23;s24;s25;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26776.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=000115023-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000115023</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000243 0.000062 0.077857 0.022503</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">-2.246167e-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">3102.1088840773</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">366</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">856</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">366</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">114</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H28N4O5</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="-0.541506"
                                 y3="-4.372393"
                                 z3="-0.623592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.289174"
                                 y3="2.11513"
                                 z3="-0.16123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.733295"
                                 y3="4.57348"
                                 z3="-0.185584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.292574"
                                 y3="-1.332726"
                                 z3="0.339313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="7.18126"
                                 y3="0.94151"
                                 z3="0.474178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.302931"
                                 y3="-1.935461"
                                 z3="0.337822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.276647"
                                 y3="-1.742528"
                                 z3="-0.422725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.338699"
                                 y3="2.0286"
                                 z3="-0.089301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="6.632949"
                                 y3="-0.219168"
                                 z3="0.334098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.5642"
                                 y3="-3.325487"
                                 z3="-0.857344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.329809"
                                 y3="-3.043334"
                                 z3="0.458699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.77762"
                                 y3="-2.119373"
                                 z3="-1.386617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.910147"
                                 y3="-0.507559"
                                 z3="-0.304882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.530147"
                                 y3="-2.320008"
                                 z3="-0.413419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.552558"
                                 y3="-1.225717"
                                 z3="1.6270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.195024"
                                 y3="0.745318"
                                 z3="-0.271212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.347998"
                                 y3="-0.468194"
                                 z3="-0.158531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.973659"
                                 y3="1.981344"
                                 z3="-0.206197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.999745"
                                 y3="0.829566"
                                 z3="-0.032753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.237047"
                                 y3="0.848202"
                                 z3="-0.244562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.459042"
                                 y3="-1.130024"
                                 z3="-0.71433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.347353"
                                 y3="-2.013641"
                                 z3="2.699424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.175387"
                                 y3="-1.645426"
                                 z3="-0.161935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.283605"
                                 y3="3.242586"
                                 z3="-0.195863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.423838"
                                 y3="0.885589"
                                 z3="0.136193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.874763"
                                 y3="2.085311"
                                 z3="-0.225832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.102245"
                                 y3="3.310265"
                                 z3="-0.194652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.163361"
                                 y3="-0.291806"
                                 z3="0.157464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.554757"
                                 y3="-1.577454"
                                 z3="-0.002654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.944864"
                                 y3="2.746521"
                                 z3="-1.33312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.491002"
                                 y3="4.876924"
                                 z3="1.053179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.259607"
                                 y3="-3.661485"
                                 z3="-1.654438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.578304"
                                 y3="-2.766466"
                                 z3="1.220238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.807079"
                                 y3="-4.00221"
                                 z3="0.79436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.316476"
                                 y3="-2.404914"
                                 z3="-2.356053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.474323"
                                 y3="-1.293024"
                                 z3="-1.572445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.836127"
                                 y3="-2.563419"
                                 z3="-0.174478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.105523"
                                 y3="-3.117244"
                                 z3="0.121486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.207693"
                                 y3="-2.763522"
                                 z3="-1.374408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.066954"
                                 y3="-0.27482"
                                 z3="1.399591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.563419"
                                 y3="-0.945259"
                                 z3="2.036343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.879983"
                                 y3="-0.038148"
                                 z3="-0.199187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.257423"
                                 y3="-1.443553"
                                 z3="-1.411147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.889503"
                                 y3="-0.304088"
                                 z3="-1.175702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.945233"
                                 y3="-0.741338"
                                 z3="0.197489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.365116"
                                 y3="-2.268461"
                                 z3="2.351321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.835685"
                                 y3="-2.952397"
                                 z3="2.981296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.451442"
                                 y3="-1.400789"
                                 z3="3.613685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.965576"
                                 y3="-5.166992"
                                 z3="-0.212597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.733616"
                                 y3="-2.636829"
                                 z3="-0.312368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.881875"
                                 y3="4.155902"
                                 z3="-0.148233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.90169"
                                 y3="1.862085"
                                 z3="0.242761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.185281"
                                 y3="-2.469067"
                                 z3="-0.007123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.022057"
                                 y3="2.736821"
                                 z3="-1.107147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.743584"
                                 y3="2.151618"
                                 z3="-2.24443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.585767"
                                 y3="3.781202"
                                 z3="-1.473821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.955446"
                                 y3="5.858931"
                                 z3="0.877818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-1.797166"
                                 y3="4.93656"
                                 z3="1.912681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-3.262881"
                                 y3="4.109172"
                                 z3="1.242237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                           <bond atomRefs2="a31 a59" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 28 N 4 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">400.2591999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H28N4O5/c1-5-25(6-2)13-15(27)12-23-22-16-8-7-14(26(28)29)9-18(16)24-19-11-21(31-4)20(30-3)10-17(19)22/h7-11,15,23,27H,5-6,12-13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,30,31,14,15,29,23,25,20,24,12,11,28,10,17,16,19,18,26,27,13,7,8,6,9,1,4,5,2,3/E:(1,2)(5,6)(28,29)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,28.1,29.1/rA:59OOOO1O1NNN2NCCCC3CCC3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s1;s6s10;s7s10;s7;s6;s6;s13;s13;s8s16;s8s17;s16;s14;s15;s17;s18;s19;s2s20;s3s24s26;s9s25;s23s28;s2;s3;s10;s11;s11;s12;s12;s7;s14;s14;s15;s15;s20;s21;s21;s21;s22;s22;s22;s1;s23;s24;s25;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1853575 0.0848444 0.0623326</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 29403 NPrTT= 150066 LenC2= 23437 LenP2D= 69921.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 366 RedAO= T EigKep= 2.31D-04 NBF= 366</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 344 344 344 345 345 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1447.69865638345</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1447.83344562597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134789242515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.14803366567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.685411960299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.03580776368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.887774098013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.64039582841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.395411935271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.23073709378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.590341265368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.24928556790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018548474123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.27883507894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029549511041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.29369798608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014862907133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.29562369849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001925712410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.29591608082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000292382333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.29595760040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041519585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.29607883385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121233443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.29607191226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006921582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.29608195331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010041042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.29608186278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000090522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.29608229496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000432180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.29608237531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.29608238186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.29608238576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.29608238619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.29608238619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-1448.29608239</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.441442427115e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.583102107762e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.591254714184e+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">Keep J ints in memory in canonical form, NReq=2280475057.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      426268 IEndB=      426268 NGot=  2818572288 MDV=   562812480</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   562812480 LenY=   562678083</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  67161 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2818571328 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="9">Keep J ints in memory in canonical form, NReq=2280066132.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 67161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 2.87D-14 1.00D-09 XBig12= 1.87D+03 1.80D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 2.87D-14 1.00D-09 XBig12= 1.27D+03 8.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 2.87D-14 1.00D-09 XBig12= 3.99D+00 1.23D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 2.87D-14 1.00D-09 XBig12= 2.33D-03 7.52D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">116 vectors produced by pass 4 Test12= 2.87D-14 1.00D-09 XBig12= 2.69D-07 5.52D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 2.87D-14 1.00D-09 XBig12= 4.29D-11 9.93D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.87D-14 1.00D-09 XBig12= 6.13D-15 6.66D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 846 with 180 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 346.85 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">512.359 -62.049 356.152 18.299 8.015 172.027</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">990.097 -163.345 844.197 50.913 17.416 279.092</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">PT9268.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-22T06:52:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="114">-18.79310 -18.78912 -18.78785 -18.78741 -18.78655 -14.19823 -14.03078 -14.00583 -13.99085 -9.97501 -9.97471 -9.97232 -9.97167 -9.96591 -9.95245 -9.95040 -9.94949 -9.94757 -9.94752 -9.93826 -9.93489 -9.93389 -9.93218 -9.92844 -9.92626 -9.92560 -9.92419 -9.91260 -9.90945 -9.89677 -9.89390 -1.09620 -0.97357 -0.95363 -0.95332 -0.94060 -0.88138 -0.86196 -0.85022 -0.80093 -0.77420 -0.74778 -0.71744 -0.70628 -0.70031 -0.69638 -0.68146 -0.66832 -0.65334 -0.63863 -0.62287 -0.62202 -0.58891 -0.58466 -0.56805 -0.56147 -0.55123 -0.55005 -0.51479 -0.50506 -0.49819 -0.49071 -0.47432 -0.46942 -0.45944 -0.45591 -0.45208 -0.45148 -0.44514 -0.44066 -0.43019 -0.42567 -0.42056 -0.41464 -0.41115 -0.40489 -0.40257 -0.40245 -0.39742 -0.39257 -0.38601 -0.38427 -0.37976 -0.37785 -0.37342 -0.36647 -0.36099 -0.34887 -0.34516 -0.34188 -0.34112 -0.33742 -0.33162 -0.32969 -0.32442 -0.31493 -0.31389 -0.30806 -0.30732 -0.30251 -0.29705 -0.27947 -0.25755 -0.25554 -0.24804 -0.24553 -0.24505 -0.23244 -0.22596 -0.22224 -0.21620 -0.20800 -0.18016 -0.17987</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="252">-0.12952 -0.09631 -0.05233 -0.04187 -0.01387 0.00675 0.01002 0.02604 0.04589 0.05426 0.05545 0.06233 0.07285 0.07761 0.08124 0.08560 0.09021 0.09825 0.10212 0.10543 0.11394 0.11571 0.11736 0.12123 0.12614 0.13018 0.13315 0.13683 0.14174 0.14295 0.14557 0.14913 0.15017 0.15217 0.15661 0.15952 0.16095 0.16247 0.16522 0.17199 0.17558 0.17630 0.17683 0.17888 0.18108 0.18531 0.18698 0.19288 0.20166 0.20518 0.20812 0.21037 0.21351 0.22104 0.22394 0.22588 0.23355 0.23696 0.24305 0.24625 0.24977 0.25287 0.25659 0.26258 0.26708 0.26965 0.27352 0.27590 0.28449 0.29084 0.29290 0.29819 0.30399 0.30835 0.31409 0.31620 0.31908 0.32152 0.32494 0.32940 0.33455 0.33817 0.34247 0.34697 0.35037 0.35644 0.36216 0.36312 0.37310 0.37822 0.37992 0.38184 0.38639 0.38903 0.39432 0.39586 0.39954 0.40846 0.41104 0.41545 0.41951 0.42685 0.43216 0.43900 0.44517 0.45013 0.45719 0.46295 0.47301 0.47863 0.48224 0.48885 0.49508 0.49613 0.49890 0.50862 0.51419 0.51865 0.52974 0.53803 0.54600 0.55698 0.56379 0.56557 0.56833 0.58679 0.59670 0.60622 0.60924 0.61839 0.63195 0.63459 0.64379 0.64897 0.66365 0.67281 0.68833 0.69143 0.69615 0.71250 0.71429 0.73738 0.74900 0.75154 0.75398 0.76525 0.76804 0.78927 0.80540 0.81126 0.82254 0.82856 0.83644 0.84241 0.85200 0.85911 0.87489 0.88511 0.89354 0.89601 0.90643 0.91002 0.92364 0.93238 0.93410 0.94184 0.94901 0.95659 0.96563 0.98283 0.98961 0.99700 1.00272 1.00940 1.01934 1.03152 1.04348 1.05756 1.06034 1.06714 1.07686 1.08859 1.09358 1.09936 1.10388 1.11484 1.11742 1.12428 1.12956 1.13520 1.14132 1.15189 1.15841 1.16307 1.17250 1.18827 1.19439 1.20598 1.20762 1.22116 1.25749 1.26112 1.28143 1.28886 1.29429 1.33856 1.34189 1.37299 1.39105 1.39974 1.41310 1.44598 1.45606 1.52693 1.54985 1.56546 1.63033 1.71151 1.72824 1.76831 1.78312 22.25293 22.43333 22.45858 22.50541 22.51147 22.51884 22.52577 22.55737 22.56336 22.59451 22.59715 22.61234 22.62382 22.63451 22.64066 22.64619 22.68693 22.71706 22.73493 22.75294 22.78447 22.81338 31.35684 31.52116 31.53861 31.58619 41.46163 41.48798 41.54643 41.56362 41.57111</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O O O O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.474982 -0.304781 -0.294064 -0.214735 -0.206560 -0.126079 -0.414415 -0.041277 0.020557 -0.094109 -0.373879 -0.392850 0.280225 -0.308898 -0.354542 0.333701 0.253980 -0.084299 -0.045368 -0.490432 -0.711826 -0.707219 -0.338304 -0.511827 -0.493942 0.143411 0.232657 0.409191 -0.451071 -0.534717 -0.528410 0.204366 0.237885 0.174946 0.245760 0.251265 0.319604 0.188056 0.202324 0.252620 0.220781 0.305390 0.214382 0.240166 0.223547 0.219726 0.222827 0.224681 0.347992 0.213335 0.291133 0.317193 0.283804 0.228696 0.220430 0.263163 0.232834 0.228058 0.249900</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.126990 -0.304781 -0.294064 -0.214735 -0.206560 -0.126079 -0.094811 -0.041277 0.020557 0.110258 0.038952 0.104175 0.280225 0.081482 0.118859 0.333701 0.253980 -0.084299 -0.045368 -0.185042 -0.033730 -0.039985 -0.124969 -0.220695 -0.176750 0.143411 0.232657 0.409191 -0.167267 0.177573 0.182381</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">-5.00305316e+00 -1.55651276e+00 -5.92615555e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.12359408e+02 -6.20485788e+01 3.56152329e+02 1.82985005e+01 8.01535279e+00 1.72027281e+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">-5.9669 -0.0006 0.0002 0.0007 1.9596 6.7870 16.1430 32.2755 37.3574</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        id="a57"
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                        z3="-0.403258"/>
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                        id="a58"
                        x3="1.873796"
                        y3="4.98044"
                        z3="-1.568889"/>
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                        id="a59"
                        x3="3.325193"
                        y3="4.203736"
                        z3="-0.812209"/>
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                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.2591999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H28N4O5/c1-5-25(6-2)13-15(27)12-23-22-16-8-7-14(26(28)29)9-18(16)24-19-11-21(31-4)20(30-3)10-17(19)22/h7-11,15,23,27H,5-6,12-13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,30,31,14,15,29,23,25,20,24,12,11,28,10,17,16,19,18,26,27,13,7,8,6,9,1,4,5,2,3/E:(1,2)(5,6)(28,29)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,28.1,29.1/rA:59OOOO1O1NNN2NCCCC3CCC3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s1;s6s10;s7s10;s7;s6;s6;s13;s13;s8s16;s8s17;s16;s14;s15;s17;s18;s19;s2s20;s3s24s26;s9s25;s23s28;s2;s3;s10;s11;s11;s12;s12;s7;s14;s14;s15;s15;s20;s21;s21;s21;s22;s22;s22;s1;s23;s24;s25;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
