<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000277659</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="0.00045"
                        y3="-0.97037"
                        z3="-1.23229"/>
                  <atom elementType="C"
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                        x3="-1.14322"
                        y3="-0.20177"
                        z3="-0.97093"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.14372"
                        y3="-0.20126"
                        z3="-0.9707"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.7151"
                        y3="1.06979"
                        z3="-0.55584"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.71494"
                        y3="1.07014"
                        z3="-0.55573"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.5346"
                        y3="-0.69692"
                        z3="-1.14748"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.53534"
                        y3="-0.69586"
                        z3="-1.14686"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.58793"
                        y3="2.19333"
                        z3="-0.21292"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.58712"
                        y3="2.19416"
                        z3="-0.21281"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.00076"
                        y3="-2.39259"
                        z3="-1.59473"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.86805"
                        y3="-1.88457"
                        z3="-0.28226"/>
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                        x3="2.86902"
                        y3="-1.88336"
                        z3="-0.28152"/>
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                        z3="-1.22032"/>
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                        z3="1.12067"/>
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                        z3="1.12114"/>
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                        x3="-2.52233"
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                        id="a18"
                        x3="3.54869"
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                        x3="-3.54716"
                        y3="-2.9838"
                        z3="-0.82825"/>
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                        x3="2.52295"
                        y3="-1.88718"
                        z3="1.07908"/>
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                        x3="-3.15573"
                        y3="3.91652"
                        z3="-0.8931"/>
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                        x3="2.55266"
                        y3="3.68481"
                        z3="1.44029"/>
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                        x3="-2.55764"
                        y3="3.68061"
                        z3="1.44076"/>
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                        z3="-0.89241"/>
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                        x3="-3.28012"
                        y3="4.33286"
                        z3="0.43646"/>
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                        x3="3.27811"
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                        z3="0.43658"/>
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                        x3="-2.85044"
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                        z3="1.88085"/>
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                        z3="-0.0179"/>
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                        y3="-4.07589"
                        z3="-0.01895"/>
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                        id="a30"
                        x3="2.85127"
                        y3="-2.98134"
                        z3="1.88161"/>
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                        id="a31"
                        x3="-3.52679"
                        y3="-4.0793"
                        z3="1.33468"/>
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                        id="a32"
                        x3="3.52819"
                        y3="-4.07778"
                        z3="1.33565"/>
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                        id="a33"
                        x3="-3.24647"
                        y3="0.13071"
                        z3="-0.90137"/>
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                        id="a34"
                        x3="-2.71983"
                        y3="-0.91771"
                        z3="-2.22178"/>
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                        id="a35"
                        x3="2.72095"
                        y3="-0.91661"
                        z3="-2.2211"/>
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                        id="a36"
                        x3="3.24683"
                        y3="0.13204"
                        z3="-0.90055"/>
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                        id="a37"
                        x3="-0.89429"
                        y3="-2.65052"
                        z3="-2.18683"/>
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                        x3="0.89655"
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                        id="a39"
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                        y3="-3.02619"
                        z3="-0.68526"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.20845"
                        y3="2.53264"
                        z3="-2.25538"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.14474"
                        y3="2.1117"
                        z3="1.9007"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.15152"
                        y3="2.10602"
                        z3="1.90164"/>
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                        id="a43"
                        x3="2.21334"
                        y3="2.52895"
                        z3="-2.25429"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.99539"
                        y3="-1.03316"
                        z3="1.50263"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.82972"
                        y3="-2.98755"
                        z3="-1.87774"/>
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                        id="a46"
                        x3="-3.82792"
                        y3="-2.98909"
                        z3="-1.87875"/>
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                        id="a47"
                        x3="1.99557"
                        y3="-1.03222"
                        z3="1.50312"/>
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                        id="a48"
                        x3="-3.7134"
                        y3="4.42671"
                        z3="-1.67612"/>
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                        x3="2.64355"
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                        z3="2.47428"/>
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                        id="a50"
                        x3="-2.65132"
                        y3="4.00563"
                        z3="2.47521"/>
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                        id="a51"
                        x3="3.71724"
                        y3="4.42382"
                        z3="-1.6750"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.93478"
                        y3="5.16368"
                        z3="0.68824"/>
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                        id="a53"
                        x3="3.93232"
                        y3="5.16584"
                        z3="0.68836"/>
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                        id="a54"
                        x3="-2.58039"
                        y3="-2.98136"
                        z3="2.93573"/>
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                        id="a55"
                        x3="4.40694"
                        y3="-4.92378"
                        z3="-0.44493"/>
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                        id="a56"
                        x3="-4.40477"
                        y3="-4.92558"
                        z3="-0.44615"/>
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                        id="a57"
                        x3="2.58095"
                        y3="-2.98016"
                        z3="2.93642"/>
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                        id="a58"
                        x3="-3.78257"
                        y3="-4.92975"
                        z3="1.96239"/>
                  <atom elementType="H"
                        id="a59"
                        x3="3.78412"
                        y3="-4.92812"
                        z3="1.96344"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
               </bondArray>
               <formula concise="C31H27N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.3383999999997</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/C31H27N/c1-32-28(22-24-14-6-2-7-15-24)30(26-18-10-4-11-19-26)31(27-20-12-5-13-21-27)29(32)23-25-16-8-3-9-17-25/h2-21H,22-23H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,31,32,25,26,27,29,28,30,21,23,22,24,17,19,18,20,13,15,14,16,6,7,11,12,8,9,2,3,4,5,1/E:(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)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3/rA:59NC3C3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s4;s5;s1;s6;s7;s8;s9;s8;s9;s11;s12;s11;s12;s13;s14;s15;s16;s21s23;s22s24;s17;s18;s19;s20;s27s29;s28s30;s6;s6;s7;s7;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14698.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=000277659.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000277659</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">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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</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="63">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 29 30 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 3 10 4 6 5 7 5 8 9 11 33 34 12 35 36 13 15 14 16 37 38 39 17 19 18 20 21 40 22 41 23 42 24 43 27 44 28 45 29 46 30 47 25 48 26 49 25 50 26 51 52 53 31 54 32 55 31 56 32 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.4025 1.4025 1.4677 1.4044 1.4874 1.4045 1.4874 1.43 1.4635 1.4635 1.5068 1.1191 1.1123 1.5067 1.1123 1.1191 1.4053 1.4044 1.4044 1.4053 1.1037 1.1037 1.1084 1.4039 1.4027 1.4027 1.4039 1.3968 1.088 1.3971 1.0879 1.3971 1.0879 1.3968 1.0879 1.3961 1.0904 1.3982 1.0874 1.3982 1.0874 1.3961 1.0904 1.3988 1.0883 1.3986 1.0883 1.3986 1.0883 1.3988 1.0883 1.0873 1.0873 1.3995 1.0889 1.3977 1.0887 1.3977 1.0887 1.3995 1.0889 1.0875 1.0875</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="105">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">2 2 3 1 1 4 1 1 5 2 2 5 3 3 4 2 2 2 11 11 33 3 3 3 12 12 35 4 4 13 5 5 14 1 1 1 37 37 38 6 6 17 7 7 18 8 8 21 9 9 22 8 8 23 9 9 24 11 11 27 12 12 28 11 11 29 12 12 30 13 13 25 14 14 26 15 15 25 16 16 26 21 21 23 22 22 24 17 17 31 18 18 32 19 19 31 20 20 32 27 27 29 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">3 10 10 4 6 6 5 7 7 5 8 8 4 9 9 11 33 34 33 34 34 12 35 36 35 36 36 13 15 15 14 16 16 37 38 39 38 39 39 17 19 19 18 20 20 21 40 40 22 41 41 23 42 42 24 43 43 27 44 44 28 45 45 29 46 46 30 47 47 25 48 48 26 49 49 25 50 50 26 51 51 23 52 52 24 53 53 31 54 54 32 55 55 31 56 56 32 57 57 29 58 58 30 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="105">109.2344 125.2563 125.2602 107.6179 123.9356 128.4366 107.6182 123.9339 128.4381 107.7631 125.6285 126.5984 107.7614 125.6318 126.5967 113.6572 108.8304 109.6643 108.4137 111.1799 104.6723 113.657 109.6645 108.8312 111.1796 108.4124 104.6731 119.9634 120.3973 119.6369 120.3994 119.963 119.6353 111.0242 111.0256 110.5668 108.4401 107.83 107.83 120.2743 120.087 119.6294 120.0868 120.2743 119.6297 120.0244 119.6653 120.3058 120.0126 119.6918 120.2955 120.0119 119.6924 120.2956 120.0252 119.6656 120.3046 120.0842 119.6025 120.3133 120.0164 120.3215 119.6606 120.0165 120.3214 119.6605 120.0841 119.6025 120.3133 120.2246 119.8553 119.9198 120.2472 119.8331 119.9197 120.2468 119.8334 119.9197 120.2248 119.8552 119.9197 119.8553 120.0714 120.073 119.8548 120.0731 120.0718 120.234 119.8426 119.9232 120.2716 119.7718 119.9565 120.2716 119.7718 119.9565 120.2341 119.8425 119.9233 119.7639 120.0815 120.1544 119.7639 120.1545 120.0814</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="154">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="154">3 3 10 10 2 2 10 10 2 2 2 3 3 3 1 1 6 6 1 1 1 4 4 4 1 1 7 7 1 1 1 5 5 5 2 2 8 8 2 2 5 5 3 3 4 4 2 2 33 33 34 34 3 3 35 35 36 36 4 4 15 15 4 4 13 13 5 5 16 16 5 5 14 14 6 6 19 19 6 6 17 17 7 7 20 20 7 7 18 18 8 8 40 40 9 9 41 41 8 8 42 42 9 9 43 43 11 11 44 44 12 12 45 45 11 11 46 46 12 12 47 47 13 13 48 48 14 14 49 49 15 15 50 50 16 16 51 51 17 17 54 54 18 18 55 55 19 19 56 56 20 20 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="154">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="154">2 2 2 2 3 3 3 3 10 10 10 10 10 10 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="154">4 6 4 6 5 7 5 7 37 38 39 37 38 39 5 8 5 8 11 33 34 11 33 34 4 9 4 9 12 35 36 12 35 36 3 9 3 9 13 15 13 15 14 16 14 16 17 19 17 19 17 19 18 20 18 20 18 20 21 40 21 40 23 42 23 42 22 41 22 41 24 43 24 43 27 44 27 44 29 46 29 46 28 45 28 45 30 47 30 47 25 48 25 48 26 49 26 49 25 50 25 50 26 51 26 51 31 54 31 54 32 55 32 55 31 56 31 56 32 57 32 57 23 52 23 52 24 53 24 53 21 52 21 52 22 53 22 53 29 58 29 58 30 59 30 59 27 58 27 58 28 59 28 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="154">0.7033 179.6431 175.2078 -5.8525 -0.7051 -179.6489 -175.2093 5.8469 32.8519 153.5676 -86.7898 -153.506 -32.7904 86.8522 -0.4259 178.4822 -179.3028 -0.3947 60.994 -178.0921 -64.1351 -120.2962 0.6178 114.5747 0.4305 -178.473 179.3117 0.4082 -60.9902 64.1386 178.097 120.295 -114.5762 -0.6178 -0.0029 178.887 -178.8974 -0.0075 -70.3277 109.1079 108.377 -72.1874 -109.3102 70.1291 71.9905 -108.5702 46.271 -134.8362 -74.8764 104.0164 170.5857 -10.5215 134.8351 -46.2723 10.5204 -170.587 -104.0175 74.8751 179.5201 -1.2506 0.0802 179.3095 -179.5155 0.615 -0.0781 -179.9476 179.5156 -0.6199 0.0744 179.9389 -179.52 1.2519 -0.0764 -179.3045 179.0708 -1.0374 0.1729 -179.9353 -178.971 0.5746 -0.0711 179.4745 178.9708 -0.5746 0.0711 -179.4744 -179.0706 1.0373 -0.1729 179.935 -0.0995 179.6937 -179.3238 0.4694 -0.0944 179.8341 -179.9581 -0.0296 0.0953 -179.8339 179.964 0.0348 0.0983 -179.6948 179.3214 -0.4717 -0.1096 179.9992 179.9994 0.1082 0.0946 -179.8074 179.6431 -0.2589 -0.0947 179.8074 -179.6433 0.2588 0.1096 -179.9994 -179.9991 -0.108 0.1161 179.9341 -179.6771 0.141 0.1157 179.9328 -179.8127 0.0044 -0.114 -179.932 179.8152 -0.0028 -0.1176 -179.9347 179.6754 -0.1417 -0.0563 -179.9022 179.8348 -0.0111 -0.1585 179.9956 179.7434 -0.1025 0.1586 -179.9956 -179.7434 0.1024 0.0562 179.9023 -179.8347 0.0113</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="154">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">332</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= 30381 NPrTT= 155599 LenC2= 25625 LenP2D= 77235.</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= 374 RedAO= T EigKep= 4.05D-04 NBF= 374</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374</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 10 out of a maximum of 332</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="171">0.00157 0.00486 0.00677 0.00797 0.00933 0.00971 0.01208 0.01290 0.01441 0.01491 0.01492 0.01610 0.01632 0.01779 0.01825 0.01886 0.01964 0.02037 0.02049 0.02053 0.02066 0.02073 0.02078 0.02081 0.02083 0.02088 0.02089 0.02093 0.02103 0.02104 0.02104 0.02106 0.02106 0.02107 0.02111 0.02113 0.02114 0.02114 0.02115 0.02116 0.02117 0.02118 0.02120 0.02120 0.02122 0.02123 0.02133 0.02135 0.02790 0.03154 0.04643 0.04752 0.06250 0.06476 0.07269 0.07498 0.10489 0.10500 0.13594 0.13762 0.15902 0.15985 0.15994 0.15995 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16015 0.16036 0.16081 0.16198 0.21932 0.21978 0.21996 0.21999 0.22000 0.22000 0.22000 0.22002 0.22037 0.22108 0.23467 0.23469 0.23491 0.23594 0.24374 0.24787 0.24880 0.24924 0.24963 0.24972 0.24984 0.24998 0.25037 0.25131 0.29738 0.31659 0.31671 0.31680 0.32301 0.32360 0.32444 0.32785 0.33273 0.33289 0.33739 0.33958 0.34771 0.34792 0.34940 0.34947 0.34964 0.34972 0.35004 0.35006 0.35009 0.35023 0.35047 0.35051 0.35062 0.35100 0.35103 0.35117 0.35117 0.35126 0.35144 0.35288 0.36125 0.36533 0.36897 0.40550 0.40964 0.41500 0.41519 0.41591 0.41609 0.41640 0.41648 0.41708 0.42572 0.44203 0.44707 0.45090 0.45113 0.45172 0.45263 0.45391 0.45405 0.45479 0.45526 0.45705 0.45866 0.45901 0.45906 0.46115 0.46131 0.46143 0.46239 0.49215</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.65299299D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00195726 0.00000188 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000109 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="322">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="322">2.65062 2.65057 2.77521 2.66409 2.84775 2.66451 2.84788 2.74857 2.81145 2.81096 2.90005 2.09191 2.09715 2.90007 2.09717 2.09184 2.69047 2.68582 2.68592 2.69068 2.08198 2.08196 2.08742 2.67979 2.67826 2.67826 2.67979 2.66870 2.07222 2.66865 2.06930 2.66872 2.06949 2.66860 2.07223 2.66897 2.07287 2.67173 2.07478 2.67173 2.07477 2.66897 2.07286 2.67225 2.07144 2.67205 2.07128 2.67204 2.07128 2.67227 2.07144 2.07088 2.07087 2.67359 2.07152 2.67164 2.07141 2.67164 2.07141 2.67359 2.07152 2.07083 2.07083 1.91252 2.18443 2.18465 1.88378 2.14156 2.25737 1.88374 2.14111 2.25780 1.87247 2.16987 2.23713 1.87227 2.17043 2.23673 2.01381 1.86305 1.94204 1.89507 1.89731 1.84422 2.01368 1.94219 1.86324 1.89731 1.89485 1.84426 2.09242 2.13405 2.05659 2.13443 2.09229 2.05636 1.91720 1.91725 1.94631 1.89371 1.89420 1.89419 2.11104 2.10186 2.06975 2.10183 2.11106 2.06975 2.11580 2.07276 2.09439 2.11405 2.08166 2.08716 2.11403 2.08154 2.08728 2.11596 2.07280 2.09416 2.10706 2.07694 2.09918 2.10982 2.08443 2.08892 2.10982 2.08443 2.08893 2.10705 2.07696 2.09917 2.09703 2.09076 2.09536 2.10005 2.08871 2.09440 2.09987 2.08886 2.09443 2.09705 2.09071 2.09539 2.08303 2.10019 2.09997 2.08287 2.10005 2.10026 2.09912 2.09107 2.09300 2.09593 2.09259 2.09466 2.09594 2.09259 2.09465 2.09913 2.09106 2.09300 2.08467 2.09954 2.09897 2.08467 2.09898 2.09953 -0.00286 -3.11399 3.08078 -0.03035 0.00243 3.11192 -3.08120 0.02829 0.56379 2.64552 -1.53693 -2.64461 -0.56288 1.53785 0.00213 3.05765 3.11058 -0.11709 1.13077 -3.04523 -1.04128 -1.97335 0.13384 2.13778 -0.00106 -3.05608 -3.10770 0.12046 -1.12788 1.04418 3.04835 1.97420 -2.13692 -0.13275 -0.00067 3.05003 -3.05182 -0.00112 -1.04370 2.08016 1.99327 -1.16605 -2.09833 1.02714 1.14845 -2.00926 0.65800 -2.51918 -1.43169 1.67432 2.85319 -0.32398 2.51905 -0.65822 0.32377 -2.85350 -1.67445 1.43147 3.12732 -0.03798 0.00267 3.12056 -3.13050 -0.01721 -0.00628 3.10700 3.13147 0.01712 0.00569 -3.10867 -3.12786 0.03835 -0.00167 -3.11865 3.10154 -0.04210 -0.00511 3.13444 -3.10171 0.03560 0.00513 -3.14075 3.10162 -0.03568 -0.00513 3.14075 -3.10145 0.04208 0.00511 -3.13455 0.00288 3.13590 -3.11472 0.01830 -0.00459 -3.13893 3.10968 -0.02466 0.00437 3.13867 -3.10883 0.02548 -0.00346 -3.13605 3.11321 -0.01937 0.00231 -3.13954 -3.13721 0.00413 0.00237 -3.14127 3.13965 -0.00398 -0.00235 3.14129 -3.13964 0.00399 -0.00232 3.13950 3.13731 -0.00406 -0.00489 3.13773 -3.13789 0.00474 -0.00066 3.14152 3.13365 -0.00735 0.00132 -3.14130 -3.13296 0.00761 0.00463 -3.13755 3.13719 -0.00499 0.00057 3.13956 -3.14077 -0.00177 0.00053 3.13956 -3.13902 0.00001 -0.00055 -3.13955 3.13899 0.00000 -0.00055 -3.13958 3.14082 0.00179</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="322">2.65061 2.65054 2.77527 2.66397 2.84772 2.66446 2.84788 2.74865 2.81146 2.81091 2.90007 2.09188 2.09710 2.90009 2.09713 2.09179 2.69039 2.68584 2.68597 2.69064 2.08199 2.08196 2.08739 2.67977 2.67828 2.67828 2.67978 2.66872 2.07225 2.66860 2.06932 2.66867 2.06954 2.66860 2.07225 2.66894 2.07289 2.67167 2.07481 2.67167 2.07481 2.66895 2.07289 2.67222 2.07144 2.67207 2.07128 2.67207 2.07128 2.67225 2.07144 2.07089 2.07088 2.67357 2.07152 2.67166 2.07141 2.67166 2.07141 2.67358 2.07152 2.07084 2.07084 1.91247 2.18448 2.18472 1.88383 2.14153 2.25734 1.88378 2.14099 2.25787 1.87246 2.17000 2.23704 1.87223 2.17066 2.23658 2.01374 1.86309 1.94204 1.89510 1.89710 1.84449 2.01357 1.94220 1.86333 1.89708 1.89485 1.84453 2.09256 2.13391 2.05659 2.13434 2.09242 2.05632 1.91713 1.91718 1.94629 1.89368 1.89430 1.89428 2.11123 2.10170 2.06971 2.10168 2.11125 2.06972 2.11581 2.07279 2.09435 2.11407 2.08161 2.08718 2.11405 2.08147 2.08732 2.11599 2.07284 2.09409 2.10709 2.07692 2.09918 2.10985 2.08442 2.08892 2.10984 2.08442 2.08892 2.10708 2.07694 2.09917 2.09703 2.09071 2.09542 2.10005 2.08868 2.09443 2.09985 2.08884 2.09447 2.09705 2.09065 2.09545 2.08304 2.10018 2.09997 2.08286 2.10005 2.10027 2.09911 2.09106 2.09301 2.09593 2.09259 2.09467 2.09593 2.09259 2.09467 2.09912 2.09105 2.09302 2.08467 2.09955 2.09896 2.08467 2.09896 2.09955 -0.00317 -3.11413 3.08166 -0.02930 0.00263 3.11170 -3.08220 0.02687 0.56316 2.64477 -1.53762 -2.64387 -0.56226 1.53853 0.00244 3.05832 3.11070 -0.11660 1.13096 -3.04502 -1.04074 -1.97295 0.13426 2.13854 -0.00106 -3.05651 -3.10724 0.12050 -1.12764 1.04404 3.04859 1.97393 -2.13758 -0.13303 -0.00086 3.05031 -3.05240 -0.00124 -1.04634 2.07754 1.99109 -1.16822 -2.09833 1.02748 1.14793 -2.00945 0.65615 -2.52114 -1.43356 1.67234 2.85111 -0.32617 2.52092 -0.65647 0.32589 -2.85150 -1.67254 1.43326 3.12734 -0.03786 0.00268 3.12068 -3.13051 -0.01740 -0.00628 3.10682 3.13166 0.01735 0.00554 -3.10877 -3.12799 0.03829 -0.00148 -3.11839 3.10136 -0.04221 -0.00518 3.13444 -3.10155 0.03581 0.00518 -3.14064 3.10145 -0.03591 -0.00519 3.14064 -3.10125 0.04218 0.00519 -3.13457 0.00288 3.13592 -3.11482 0.01822 -0.00459 -3.13892 3.10964 -0.02469 0.00435 3.13863 -3.10866 0.02562 -0.00356 -3.13610 3.11305 -0.01948 0.00237 -3.13951 -3.13723 0.00408 0.00238 -3.14129 3.13972 -0.00395 -0.00236 3.14132 -3.13972 0.00396 -0.00238 3.13946 3.13735 -0.00400 -0.00491 3.13766 -3.13793 0.00464 -0.00057 3.14145 3.13373 -0.00743 0.00135 -3.14122 -3.13291 0.00771 0.00459 -3.13743 3.13709 -0.00493 0.00055 3.13961 -3.14075 -0.00170 0.00054 3.13963 -3.13897 0.00012 -0.00056 -3.13962 3.13894 -0.00011 -0.00054 -3.13963 3.14081 0.00172</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">0.000049 0.000009 0.008752 0.001957</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.565528e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 29 30 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 3 10 4 6 5 7 5 8 9 11 33 34 12 35 36 13 15 14 16 37 38 39 17 19 18 20 21 40 22 41 23 42 24 43 27 44 28 45 29 46 30 47 25 48 26 49 25 50 26 51 52 53 31 54 32 55 31 56 32 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.4026 1.4026 1.4686 1.4098 1.507 1.41 1.507 1.4545 1.4878 1.4875 1.5346 1.107 1.1098 1.5347 1.1098 1.107 1.4237 1.4213 1.4213 1.4238 1.1017 1.1017 1.1046 1.4181 1.4173 1.4173 1.4181 1.4122 1.0966 1.4122 1.095 1.4122 1.0951 1.4122 1.0966 1.4124 1.0969 1.4138 1.0979 1.4138 1.0979 1.4124 1.0969 1.4141 1.0962 1.414 1.0961 1.414 1.0961 1.4141 1.0962 1.0959 1.0959 1.4148 1.0962 1.4138 1.0961 1.4138 1.0961 1.4148 1.0962 1.0958 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="105">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">2 2 3 1 1 4 1 1 5 2 2 5 3 3 4 2 2 2 11 11 33 3 3 3 12 12 35 4 4 13 5 5 14 1 1 1 37 37 38 6 6 17 7 7 18 8 8 21 9 9 22 8 8 23 9 9 24 11 11 27 12 12 28 11 11 29 12 12 30 13 13 25 14 14 26 15 15 25 16 16 26 21 21 23 22 22 24 17 17 31 18 18 32 19 19 31 20 20 32 27 27 29 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">3 10 10 4 6 6 5 7 7 5 8 8 4 9 9 11 33 34 33 34 34 12 35 36 35 36 36 13 15 15 14 16 16 37 38 39 38 39 39 17 19 19 18 20 20 21 40 40 22 41 41 23 42 42 24 43 43 27 44 44 28 45 45 29 46 46 30 47 47 25 48 48 26 49 49 25 50 50 26 51 51 23 52 52 24 53 53 31 54 54 32 55 55 31 56 56 32 57 57 29 58 58 30 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="105">109.5793 125.1585 125.1715 107.9324 122.7024 129.3377 107.9302 122.6766 129.3626 107.2847 124.3244 128.1778 107.2731 124.3564 128.155 115.3828 106.7451 111.2708 108.5794 108.708 105.6662 115.3751 111.279 106.756 108.7077 108.5667 105.6682 119.8866 122.2718 117.8341 122.2937 119.8793 117.8208 109.8474 109.8501 111.5152 108.5017 108.5299 108.5289 120.9539 120.4276 118.5879 120.4262 120.955 118.5881 121.2264 118.7602 119.9995 121.126 119.2706 119.5852 121.1249 119.2632 119.5921 121.2357 118.7626 119.9866 120.7257 119.0001 120.2741 120.8839 119.4292 119.6865 120.8836 119.4293 119.6867 120.725 119.0013 120.2736 120.151 119.7918 120.0554 120.3242 119.6742 120.0003 120.3138 119.6826 120.0022 120.1522 119.7886 120.0571 119.3486 120.3318 120.3196 119.3399 120.3238 120.3363 120.2707 119.8094 119.9199 120.0882 119.8968 120.0149 120.0885 119.8967 120.0147 120.2712 119.8087 119.92 119.443 120.2945 120.2623 119.4429 120.2625 120.2945</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="153">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="153">3 3 10 10 2 2 10 10 2 2 2 3 3 3 1 1 6 6 1 1 1 4 4 4 1 1 7 7 1 1 1 5 5 5 2 2 8 8 2 2 5 5 3 3 4 4 2 2 33 33 34 34 3 3 35 35 36 36 4 4 15 15 4 4 13 13 5 5 16 16 5 5 14 14 6 6 19 19 6 6 17 17 7 7 20 20 7 7 18 18 8 8 40 40 9 9 41 41 8 8 42 42 9 9 43 43 11 11 44 44 12 12 45 45 11 11 46 46 12 12 47 47 13 13 48 48 14 14 49 49 15 15 50 50 16 16 51 51 17 17 54 54 18 18 55 55 19 19 56 56 20 20 57</array>
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                        <array dataType="xsd:integer" dictRef="g:atom3" size="153">2 2 2 2 3 3 3 3 10 10 10 10 10 10 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="153">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="N"
                                 id="a1"
                                 x3="0.00045"
                                 y3="-0.970372"
                                 z3="-1.232292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.143219"
                                 y3="-0.20177"
                                 z3="-0.970933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.143715"
                                 y3="-0.201258"
                                 z3="-0.970701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.715096"
                                 y3="1.069786"
                                 z3="-0.555844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.714937"
                                 y3="1.070137"
                                 z3="-0.555733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.534599"
                                 y3="-0.69692"
                                 z3="-1.14748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.535337"
                                 y3="-0.695861"
                                 z3="-1.146858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.587931"
                                 y3="2.193326"
                                 z3="-0.212916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.587123"
                                 y3="2.194163"
                                 z3="-0.212812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.000757"
                                 y3="-2.392586"
                                 z3="-1.59473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.868053"
                                 y3="-1.884572"
                                 z3="-0.282261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.869018"
                                 y3="-1.883357"
                                 z3="-0.281523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.314612"
                                 y3="2.850493"
                                 z3="-1.22032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.709921"
                                 y3="2.617323"
                                 z3="1.120668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.714313"
                                 y3="2.613577"
                                 z3="1.121144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.316755"
                                 y3="2.848977"
                                 z3="-1.219631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.522332"
                                 y3="-1.888306"
                                 z3="1.078434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.548686"
                                 y3="-2.982338"
                                 z3="-0.827311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.547161"
                                 y3="-2.9838"
                                 z3="-0.828252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.522949"
                                 y3="-1.887183"
                                 z3="1.07908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.155735"
                                 y3="3.91652"
                                 z3="-0.893104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.552664"
                                 y3="3.684812"
                                 z3="1.44029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.557642"
                                 y3="3.680609"
                                 z3="1.440762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.157274"
                                 y3="3.915477"
                                 z3="-0.892413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.280115"
                                 y3="4.332862"
                                 z3="0.43646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.278113"
                                 y3="4.33467"
                                 z3="0.436578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.850441"
                                 y3="-2.982611"
                                 z3="1.880847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.87661"
                                 y3="-4.074281"
                                 z3="-0.017896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.874875"
                                 y3="-4.075892"
                                 z3="-0.01895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.851272"
                                 y3="-2.981339"
                                 z3="1.881607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.526794"
                                 y3="-4.079295"
                                 z3="1.334681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.528185"
                                 y3="-4.077779"
                                 z3="1.335645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.246472"
                                 y3="0.130708"
                                 z3="-0.901366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.719827"
                                 y3="-0.917713"
                                 z3="-2.221778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.720948"
                                 y3="-0.916611"
                                 z3="-2.221097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.24683"
                                 y3="0.132038"
                                 z3="-0.900551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.894288"
                                 y3="-2.65052"
                                 z3="-2.186829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.89655"
                                 y3="-2.65044"
                                 z3="-2.185728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.000227"
                                 y3="-3.026186"
                                 z3="-0.685261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.208448"
                                 y3="2.53264"
                                 z3="-2.255376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.144739"
                                 y3="2.1117"
                                 z3="1.900697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.151515"
                                 y3="2.106025"
                                 z3="1.90164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.213335"
                                 y3="2.528951"
                                 z3="-2.254291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.995386"
                                 y3="-1.033159"
                                 z3="1.502627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.829717"
                                 y3="-2.987546"
                                 z3="-1.87774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.827919"
                                 y3="-2.989088"
                                 z3="-1.878754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.995571"
                                 y3="-1.032223"
                                 z3="1.503115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.713402"
                                 y3="4.426714"
                                 z3="-1.676124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.643552"
                                 y3="4.012074"
                                 z3="2.474284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.651321"
                                 y3="4.005631"
                                 z3="2.475212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.717236"
                                 y3="4.423817"
                                 z3="-1.6750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.934778"
                                 y3="5.163681"
                                 z3="0.688237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.93232"
                                 y3="5.165844"
                                 z3="0.68836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.580387"
                                 y3="-2.981361"
                                 z3="2.935725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.40694"
                                 y3="-4.923781"
                                 z3="-0.444932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.40477"
                                 y3="-4.925583"
                                 z3="-0.446146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="2.580949"
                                 y3="-2.98016"
                                 z3="2.936416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-3.782568"
                                 y3="-4.929749"
                                 z3="1.962386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="3.784123"
                                 y3="-4.928117"
                                 z3="1.96344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                        </bondArray>
                        <formula concise="C31H27N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">386.3383999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C31H27N/c1-32-28(22-24-14-6-2-7-15-24)30(26-18-10-4-11-19-26)31(27-20-12-5-13-21-27)29(32)23-25-16-8-3-9-17-25/h2-21H,22-23H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,31,32,25,26,27,29,28,30,21,23,22,24,17,19,18,20,13,15,14,16,6,7,11,12,8,9,2,3,4,5,1/E:(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)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3/rA:59NC3C3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s4;s5;s1;s6;s7;s8;s9;s8;s9;s11;s12;s11;s12;s13;s14;s15;s16;s21s23;s22s24;s17;s18;s19;s20;s27s29;s28s30;s6;s6;s7;s7;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1495326 0.1273683 0.0801099</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="105">-9.90786 -9.90233 -9.90233 -9.90076 -9.90074 -9.89991 -9.89990 -9.89921 -9.89920 -9.89800 -9.89800 -9.89719 -9.89719 -9.89453 -9.89453 -9.89405 -9.89402 -9.89391 -9.89388 -9.89345 -9.89342 -9.89158 -9.89154 -9.89105 -9.89103 -9.87926 -9.87900 -0.89346 -0.78395 -0.78190 -0.78003 -0.77397 -0.73360 -0.72650 -0.70666 -0.68354 -0.67602 -0.67519 -0.67479 -0.67027 -0.66882 -0.65578 -0.63160 -0.61260 -0.58488 -0.55099 -0.54631 -0.54453 -0.54190 -0.53619 -0.53517 -0.53059 -0.51965 -0.49628 -0.48225 -0.46762 -0.46101 -0.44862 -0.44744 -0.43432 -0.41415 -0.41392 -0.40482 -0.40131 -0.40048 -0.39612 -0.39568 -0.39292 -0.39267 -0.38764 -0.37403 -0.37238 -0.37106 -0.36946 -0.36609 -0.36428 -0.36395 -0.36095 -0.36066 -0.34662 -0.33431 -0.33426 -0.31921 -0.31702 -0.31467 -0.31177 -0.30823 -0.30017 -0.29859 -0.29672 -0.29553 -0.29204 -0.29030 -0.28643 -0.28417 -0.22610 -0.22509 -0.22287 -0.22062 -0.21940 -0.21614 -0.21514 -0.21345 -0.18758 -0.16414</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="264">-0.03578 -0.03357 -0.03302 -0.03052 -0.02983 -0.02755 -0.02567 -0.02012 0.00963 0.05615 0.07809 0.08865 0.09089 0.09430 0.09679 0.09744 0.10266 0.10490 0.10965 0.11320 0.11605 0.12328 0.13040 0.13477 0.13759 0.13778 0.13891 0.14100 0.14282 0.14410 0.14506 0.14716 0.14929 0.15225 0.15467 0.15885 0.16140 0.16453 0.16933 0.17201 0.17645 0.19572 0.20438 0.20470 0.20525 0.20695 0.21280 0.21321 0.21509 0.22083 0.22264 0.22427 0.22820 0.23428 0.23709 0.24101 0.24258 0.24662 0.25185 0.25606 0.25989 0.26899 0.26938 0.27382 0.27431 0.27935 0.28714 0.29138 0.29505 0.30292 0.30771 0.31246 0.31483 0.31645 0.31939 0.32951 0.33308 0.33792 0.34099 0.34367 0.34790 0.35003 0.35261 0.35504 0.35738 0.36020 0.36398 0.36742 0.36898 0.37196 0.37314 0.37913 0.38375 0.38443 0.38551 0.38722 0.39559 0.39616 0.39910 0.40317 0.40396 0.41047 0.41200 0.41459 0.41716 0.42248 0.42558 0.42635 0.43175 0.43368 0.43709 0.44391 0.44580 0.44713 0.45494 0.45742 0.46292 0.46410 0.47342 0.47589 0.48217 0.48994 0.49164 0.49174 0.49749 0.50475 0.50530 0.51118 0.51493 0.52119 0.52595 0.54953 0.54997 0.55210 0.56206 0.58037 0.58198 0.59029 0.59846 0.60317 0.60507 0.61736 0.61906 0.62097 0.62723 0.64010 0.64330 0.64902 0.65233 0.65672 0.65857 0.66270 0.66941 0.68173 0.68739 0.69370 0.70001 0.70652 0.70993 0.72051 0.73233 0.73687 0.75210 0.75480 0.76909 0.76991 0.77231 0.77972 0.81244 0.83558 0.84082 0.85641 0.88167 0.89905 0.90189 0.91812 0.92202 0.92397 0.92593 0.93241 0.93930 0.94112 0.94806 0.95210 0.96486 0.96764 0.98236 0.98600 1.00150 1.02721 1.02737 1.03770 1.05089 1.05316 1.06101 1.06378 1.09892 1.10171 1.10851 1.11419 1.12725 1.12996 1.14411 1.15371 1.15419 1.15945 1.17137 1.17324 1.17913 1.19913 1.20180 1.20610 1.22832 1.23635 1.26774 1.26942 1.27584 1.27733 1.29000 1.31031 1.34229 1.34387 1.37561 1.40359 1.42041 1.45433 1.49194 1.50427 1.52155 1.53454 1.55978 1.60623 22.29700 22.34985 22.38496 22.45719 22.49695 22.55270 22.55981 22.56326 22.56454 22.56874 22.57758 22.57764 22.58953 22.61906 22.62881 22.65080 22.65706 22.67458 22.69444 22.69593 22.70256 22.70467 22.71444 22.72274 22.73784 22.75921 22.79809 22.80688 22.80985 22.81877 22.88474 31.57128</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="374">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.3966 1.6900 8.7066 -0.0116 -0.0205 3.8348</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0374 -29.5431 23.0424 -0.0477 14.4854 -36.5064 -0.0439 -3.2851 15.9635 -0.0304</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8334.4455 -9203.6385 -1546.5614 -0.1105 -0.4721 0.1040 124.5706 -0.0909 119.0615 -2427.3103 -1504.3193 -1671.2977 71.3579 0.1489 -0.0779</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.001844"
                                 y3="-0.923511"
                                 z3="-1.313403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.144446"
                                 y3="-0.174458"
                                 z3="-1.009487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.147573"
                                 y3="-0.173334"
                                 z3="-1.010285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.72618"
                                 y3="1.072071"
                                 z3="-0.500867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.728298"
                                 y3="1.073172"
                                 z3="-0.501831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.540332"
                                 y3="-0.713149"
                                 z3="-1.189074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.543639"
                                 y3="-0.712174"
                                 z3="-1.188619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.646386"
                                 y3="2.189604"
                                 z3="-0.157722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.646639"
                                 y3="2.192638"
                                 z3="-0.161105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.0022"
                                 y3="-2.309312"
                                 z3="-1.799483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.906766"
                                 y3="-1.903032"
                                 z3="-0.29184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.908473"
                                 y3="-1.903034"
                                 z3="-0.292013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.483844"
                                 y3="2.752821"
                                 z3="-1.161949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.728957"
                                 y3="2.735035"
                                 z3="1.150081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.742972"
                                 y3="2.716061"
                                 z3="1.158914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.495932"
                                 y3="2.74325"
                                 z3="-1.16254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.451506"
                                 y3="-1.972611"
                                 z3="1.049374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.747907"
                                 y3="-2.936519"
                                 z3="-0.777732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.745977"
                                 y3="-2.936658"
                                 z3="-0.777644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.451578"
                                 y3="-1.973645"
                                 z3="1.048593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.380056"
                                 y3="3.802684"
                                 z3="-0.863715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.618621"
                                 y3="3.790214"
                                 z3="1.449045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.63469"
                                 y3="3.768783"
                                 z3="1.46057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.390434"
                                 y3="3.795185"
                                 z3="-0.866734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.457643"
                                 y3="4.318495"
                                 z3="0.45066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.454097"
                                 y3="4.326515"
                                 z3="0.442208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.831137"
                                 y3="-3.045672"
                                 z3="1.885538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.12917"
                                 y3="-4.013482"
                                 z3="0.055134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.128606"
                                 y3="-4.012745"
                                 z3="0.055729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.82984"
                                 y3="-3.047592"
                                 z3="1.884247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.672114"
                                 y3="-4.071024"
                                 z3="1.392504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.671044"
                                 y3="-4.072802"
                                 z3="1.391305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.234645"
                                 y3="0.120747"
                                 z3="-0.970027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.731257"
                                 y3="-0.992283"
                                 z3="-2.246052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.736019"
                                 y3="-0.990337"
                                 z3="-2.245602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.237994"
                                 y3="0.121132"
                                 z3="-0.967657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.891884"
                                 y3="-2.489122"
                                 z3="-2.417628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.896406"
                                 y3="-2.488743"
                                 z3="-2.417542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.002326"
                                 y3="-3.031729"
                                 z3="-0.963848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.407492"
                                 y3="2.371771"
                                 z3="-2.187345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.109135"
                                 y3="2.308642"
                                 z3="1.945752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.133441"
                                 y3="2.278336"
                                 z3="1.956519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.429643"
                                 y3="2.351251"
                                 z3="-2.184507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.796157"
                                 y3="-1.179762"
                                 z3="1.430328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.109008"
                                 y3="-2.896087"
                                 z3="-1.813786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.105817"
                                 y3="-2.897029"
                                 z3="-1.814167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.796133"
                                 y3="-1.180862"
                                 z3="1.429517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.010192"
                                 y3="4.222524"
                                 z3="-1.65632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.664419"
                                 y3="4.188832"
                                 z3="2.469037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.691925"
                                 y3="4.154947"
                                 z3="2.484768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.029831"
                                 y3="4.204836"
                                 z3="-1.657255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.149437"
                                 y3="5.135575"
                                 z3="0.684575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.144421"
                                 y3="5.145382"
                                 z3="0.674194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.472003"
                                 y3="-3.083459"
                                 z3="2.920551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.779311"
                                 y3="-4.803992"
                                 z3="-0.337214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.778536"
                                 y3="-4.803391"
                                 z3="-0.336694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="2.469478"
                                 y3="-3.086155"
                                 z3="2.918804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-3.965368"
                                 y3="-4.904775"
                                 z3="2.040365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="3.96324"
                                 y3="-4.907226"
                                 z3="2.038778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                        </bondArray>
                        <formula concise="C31H27N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">386.3383999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C31H27N/c1-32-28(22-24-14-6-2-7-15-24)30(26-18-10-4-11-19-26)31(27-20-12-5-13-21-27)29(32)23-25-16-8-3-9-17-25/h2-21H,22-23H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,31,32,25,26,27,29,28,30,21,23,22,24,17,19,18,20,13,15,14,16,6,7,11,12,8,9,2,3,4,5,1/E:(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)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3/rA:59NC3C3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s4;s5;s1;s6;s7;s8;s9;s8;s9;s11;s12;s11;s12;s13;s14;s15;s16;s21s23;s22s24;s17;s18;s19;s20;s27s29;s28s30;s6;s6;s7;s7;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1395459 0.1274540 0.0775619</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= 353 353 353 353 353 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="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= 30381 NPrTT= 155599 LenC2= 25455 LenP2D= 76381.</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= 374 RedAO= T EigKep= 4.80D-04 NBF= 374</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 354 354 354 354 354 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">-1250.05269556446</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.22242991058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169734346121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.46080996028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.238380049705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.88433166255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.576478297737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.46084855668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.576516894138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.53005863822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069210081539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.53026371266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000205074434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.53032719856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063485908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.53019636174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000130836826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.53022726829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030906554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.53021624215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011026144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.53023128083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015038686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.53023191062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000629783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.53023191972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.53023191992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.53023192000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.53023192008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</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">-1250.53023192</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.245177746623e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.876168696634e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.394364187569e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      442784 IEndB=      442784 NGot=   402653184 MDV=   402367291</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402367291 LenY=   402226974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.56490951e-04 -7.34388611e-01 -3.08952578e-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">7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008033 -0.002077459 -0.001984439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007395041 0.009835231 -0.000863656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007398112 0.009829061 -0.000889627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001271791 -0.010604062 -0.001161001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001283531 -0.010575812 -0.001172776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008341042 0.009186820 -0.008455745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008344635 0.009189419 -0.008448443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003007164 -0.006289313 -0.002304391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003012234 -0.006310908 -0.002305387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000822 -0.005053302 0.001619459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002429233 0.001902710 -0.006855456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002429732 0.001899948 -0.006855580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001555479 -0.000090976 -0.003414061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001332256 0.001229807 0.003708786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001306346 0.001217209 0.003700288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001580061 -0.000100591 -0.003405964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002672197 0.004444023 0.002303749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001395541 -0.000919712 -0.000953720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001393389 -0.000919915 -0.000954609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002677449 0.004444483 0.002304044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005964256 0.005049585 -0.007510034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000426376 0.002903308 0.010280955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000461920 0.002882910 0.010290940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005987103 0.005024257 -0.007507293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005861877 0.007484521 0.002063432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005859582 0.007491074 0.002066569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002397449 0.000346084 0.009888633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005658722 -0.008606981 -0.004495268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005653088 -0.008607746 -0.004496449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002399554 0.000343920 0.009888933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002448852 -0.007928775 0.006127258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002450009 -0.007927773 0.006129246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007520191 -0.002658825 -0.001371826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002091771 -0.003481159 0.001970329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002093237 -0.003479697 0.001968844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007518928 -0.002665930 -0.001374584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001017509 0.002415201 0.000360278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001021575 0.002419370 0.000362505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001699 0.000328220 -0.001832706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001169099 -0.002096794 -0.004746282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001491448 -0.003027283 0.003270247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001487674 -0.003042790 0.003275083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001163924 -0.002103294 -0.004749873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002256160 0.003392790 0.000771849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000915453 0.001100653 -0.006549969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000913826 0.001100449 -0.006549472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002257114 0.003392551 0.000770516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002925095 0.002734815 -0.003793898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000696829 0.001669965 0.005110910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000710757 0.001660402 0.005113849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002935837 0.002725885 -0.003792640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003589227 0.004556696 0.001374073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003587574 0.004560057 0.001373891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001099584 -0.000158501 0.004900781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002446432 -0.004326470 -0.001734990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002444340 -0.004327245 -0.001735690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001100646 -0.000158758 0.004900568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001268792 -0.004610899 0.003184663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001269995 -0.004610450 0.003185153</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.010604062</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004434037</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.54276798741</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.54276573394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002253470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.54276723860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001504655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.54277110910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003870506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.54277899783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007888721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.54270283304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000076164781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.54272857559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025742541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.54272838146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000194129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.54272861007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000228610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.54272861577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.54272861645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.54272861651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.54272861650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-1250.54272862</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.243822852023e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.794386532804e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.354177082618e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      442784 IEndB=      442784 NGot=   402653184 MDV=   402367291</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402367291 LenY=   402226974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="374">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374</array>
                     <array dataType="xsd:string" dictRef="x:label" size="374">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  <atom elementType="C"
                        id="a26"
                        x3="3.45409715"
                        y3="4.32651535"
                        z3="0.44220847"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.8311374"
                        y3="-3.04567203"
                        z3="1.88553808"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.12916974"
                        y3="-4.01348211"
                        z3="0.05513352"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.12860595"
                        y3="-4.01274528"
                        z3="0.05572881"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.82983952"
                        y3="-3.04759221"
                        z3="1.88424731"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.67211431"
                        y3="-4.07102417"
                        z3="1.39250415"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.67104405"
                        y3="-4.0728025"
                        z3="1.39130496"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.23464461"
                        y3="0.12074686"
                        z3="-0.97002693"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.73125696"
                        y3="-0.99228334"
                        z3="-2.24605198"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.73601862"
                        y3="-0.99033722"
                        z3="-2.2456024"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.2379942"
                        y3="0.12113175"
                        z3="-0.96765668"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.89188416"
                        y3="-2.48912246"
                        z3="-2.41762847"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.89640557"
                        y3="-2.48874253"
                        z3="-2.41754206"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.00232625"
                        y3="-3.03172918"
                        z3="-0.96384839"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.40749158"
                        y3="2.37177127"
                        z3="-2.18734513"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.10913534"
                        y3="2.30864196"
                        z3="1.9457518"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.13344147"
                        y3="2.27833649"
                        z3="1.95651871"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.42964348"
                        y3="2.35125076"
                        z3="-2.18450738"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.79615683"
                        y3="-1.17976203"
                        z3="1.43032822"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.10900751"
                        y3="-2.89608663"
                        z3="-1.81378648"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.10581723"
                        y3="-2.89702903"
                        z3="-1.81416696"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.7961333"
                        y3="-1.18086204"
                        z3="1.42951727"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.01019184"
                        y3="4.22252375"
                        z3="-1.65632012"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.6644188"
                        y3="4.18883242"
                        z3="2.46903746"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.69192454"
                        y3="4.15494688"
                        z3="2.48476839"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.02983118"
                        y3="4.20483572"
                        z3="-1.65725507"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.14943673"
                        y3="5.13557481"
                        z3="0.68457487"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.14442121"
                        y3="5.14538174"
                        z3="0.67419448"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.47200267"
                        y3="-3.0834585"
                        z3="2.92055111"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.7793112"
                        y3="-4.80399185"
                        z3="-0.33721367"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.77853617"
                        y3="-4.80339106"
                        z3="-0.33669401"/>
                  <atom elementType="H"
                        id="a57"
                        x3="2.46947797"
                        y3="-3.08615479"
                        z3="2.91880366"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-3.96536786"
                        y3="-4.90477472"
                        z3="2.04036496"/>
                  <atom elementType="H"
                        id="a59"
                        x3="3.96323961"
                        y3="-4.90722591"
                        z3="2.03877777"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.3383999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C31H27N/c1-32-28(22-24-14-6-2-7-15-24)30(26-18-10-4-11-19-26)31(27-20-12-5-13-21-27)29(32)23-25-16-8-3-9-17-25/h2-21H,22-23H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,31,32,25,26,27,29,28,30,21,23,22,24,17,19,18,20,13,15,14,16,6,7,11,12,8,9,2,3,4,5,1/E:(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)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3/rA:59NC3C3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s4;s5;s1;s6;s7;s8;s9;s8;s9;s11;s12;s11;s12;s13;s14;s15;s16;s21s23;s22s24;s17;s18;s19;s20;s27s29;s28s30;s6;s6;s7;s7;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000277659</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C31H27N)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="0.00184"
                        y3="-0.92351"
                        z3="-1.3134"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.14445"
                        y3="-0.17446"
                        z3="-1.00949"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.14757"
                        y3="-0.17333"
                        z3="-1.01029"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.72618"
                        y3="1.07207"
                        z3="-0.50087"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.7283"
                        y3="1.07317"
                        z3="-0.50183"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.54033"
                        y3="-0.71315"
                        z3="-1.18907"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.54364"
                        y3="-0.71217"
                        z3="-1.18862"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.64639"
                        y3="2.1896"
                        z3="-0.15772"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.64664"
                        y3="2.19264"
                        z3="-0.16111"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.0022"
                        y3="-2.30931"
                        z3="-1.79948"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.90677"
                        y3="-1.90303"
                        z3="-0.29184"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.90847"
                        y3="-1.90303"
                        z3="-0.29201"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.48384"
                        y3="2.75282"
                        z3="-1.16195"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.72896"
                        y3="2.73504"
                        z3="1.15008"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.74297"
                        y3="2.71606"
                        z3="1.15891"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.49593"
                        y3="2.74325"
                        z3="-1.16254"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.45151"
                        y3="-1.97261"
                        z3="1.04937"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.74791"
                        y3="-2.93652"
                        z3="-0.77773"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.74598"
                        y3="-2.93666"
                        z3="-0.77764"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.45158"
                        y3="-1.97365"
                        z3="1.04859"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.38006"
                        y3="3.80268"
                        z3="-0.86372"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.61862"
                        y3="3.79021"
                        z3="1.44905"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.63469"
                        y3="3.76878"
                        z3="1.46057"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.39043"
                        y3="3.79519"
                        z3="-0.86673"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.45764"
                        y3="4.3185"
                        z3="0.45066"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.4541"
                        y3="4.32652"
                        z3="0.44221"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.83114"
                        y3="-3.04567"
                        z3="1.88554"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.12917"
                        y3="-4.01348"
                        z3="0.05513"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.12861"
                        y3="-4.01274"
                        z3="0.05573"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.82984"
                        y3="-3.04759"
                        z3="1.88425"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.67211"
                        y3="-4.07102"
                        z3="1.3925"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.67104"
                        y3="-4.0728"
                        z3="1.39131"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.23464"
                        y3="0.12075"
                        z3="-0.97003"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.73126"
                        y3="-0.99228"
                        z3="-2.24605"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.73602"
                        y3="-0.99034"
                        z3="-2.2456"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.23799"
                        y3="0.12113"
                        z3="-0.96766"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.89188"
                        y3="-2.48912"
                        z3="-2.41763"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.89641"
                        y3="-2.48874"
                        z3="-2.41754"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.00233"
                        y3="-3.03173"
                        z3="-0.96385"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.40749"
                        y3="2.37177"
                        z3="-2.18735"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.10913"
                        y3="2.30864"
                        z3="1.94575"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.13344"
                        y3="2.27834"
                        z3="1.95652"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.42964"
                        y3="2.35125"
                        z3="-2.18451"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.79616"
                        y3="-1.17976"
                        z3="1.43033"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.10901"
                        y3="-2.89609"
                        z3="-1.81379"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.10582"
                        y3="-2.89703"
                        z3="-1.81417"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.79613"
                        y3="-1.18086"
                        z3="1.42952"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.01019"
                        y3="4.22252"
                        z3="-1.65632"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.66442"
                        y3="4.18883"
                        z3="2.46904"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.69193"
                        y3="4.15495"
                        z3="2.48477"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.02983"
                        y3="4.20484"
                        z3="-1.65726"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.14944"
                        y3="5.13558"
                        z3="0.68458"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.14442"
                        y3="5.14538"
                        z3="0.67419"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.4720"
                        y3="-3.08346"
                        z3="2.92055"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.77931"
                        y3="-4.80399"
                        z3="-0.33721"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.77854"
                        y3="-4.80339"
                        z3="-0.33669"/>
                  <atom elementType="H"
                        id="a57"
                        x3="2.46948"
                        y3="-3.08616"
                        z3="2.9188"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-3.96537"
                        y3="-4.90478"
                        z3="2.04036"/>
                  <atom elementType="H"
                        id="a59"
                        x3="3.96324"
                        y3="-4.90723"
                        z3="2.03878"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
               </bondArray>
               <formula concise="C31H27N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.3383999999997</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/C31H27N/c1-32-28(22-24-14-6-2-7-15-24)30(26-18-10-4-11-19-26)31(27-20-12-5-13-21-27)29(32)23-25-16-8-3-9-17-25/h2-21H,22-23H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,31,32,25,26,27,29,28,30,21,23,22,24,17,19,18,20,13,15,14,16,6,7,11,12,8,9,2,3,4,5,1/E:(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)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3/rA:59NC3C3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s4;s5;s1;s6;s7;s8;s9;s8;s9;s11;s12;s11;s12;s13;s14;s15;s16;s21s23;s22s24;s17;s18;s19;s20;s27s29;s28s30;s6;s6;s7;s7;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15573.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=000277659-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000277659</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">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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</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">0.000074 0.000022 0.081794 0.022548</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">-6.842450e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2945.8438589230</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">374</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">876</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">374</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">110</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">110</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">C31H27N</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="N"
                                 id="a1"
                                 x3="0.861388"
                                 y3="0.003406"
                                 z3="-1.321842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.121239"
                                 y3="-1.143425"
                                 z3="-0.998756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.119517"
                                 y3="1.148593"
                                 z3="-0.997012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.110979"
                                 y3="-0.726064"
                                 z3="-0.455688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.112472"
                                 y3="0.728414"
                                 z3="-0.455028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.655154"
                                 y3="-2.538963"
                                 z3="-1.194575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.652913"
                                 y3="2.545004"
                                 z3="-1.188526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.218451"
                                 y3="-1.646957"
                                 z3="-0.083036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.222405"
                                 y3="1.646069"
                                 z3="-0.082728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.233339"
                                 y3="0.004681"
                                 z3="-1.845738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.869285"
                                 y3="-2.906038"
                                 z3="-0.330709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.86782"
                                 y3="2.909197"
                                 z3="-0.324513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.808783"
                                 y3="-2.483481"
                                 z3="-1.072358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.728664"
                                 y3="1.726808"
                                 z3="1.242927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.708582"
                                 y3="-1.745123"
                                 z3="1.247434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.800484"
                                 y3="2.496296"
                                 z3="-1.067757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.975502"
                                 y3="-2.452218"
                                 z3="1.008591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.887386"
                                 y3="3.74945"
                                 z3="-0.837469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.889412"
                                 y3="-3.744429"
                                 z3="-0.845592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.97528"
                                 y3="2.450864"
                                 z3="1.013152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.849847"
                                 y3="-3.380312"
                                 z3="-0.746429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.775472"
                                 y3="2.615849"
                                 z3="1.571687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.752411"
                                 y3="-2.637465"
                                 z3="1.576867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.844137"
                                 y3="3.390179"
                                 z3="-0.742238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.329403"
                                 y3="-3.459474"
                                 z3="0.58151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.339391"
                                 y3="3.452269"
                                 z3="0.580851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.071184"
                                 y3="-2.832456"
                                 z3="1.8146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.986686"
                                 y3="4.13011"
                                 z3="-0.03403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.988043"
                                 y3="-4.127661"
                                 z3="-0.042459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.071643"
                                 y3="2.828519"
                                 z3="1.819456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.082842"
                                 y3="-3.672608"
                                 z3="1.292714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.082739"
                                 y3="3.670548"
                                 z3="1.299509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.172247"
                                 y3="-3.233749"
                                 z3="-0.953505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.905247"
                                 y3="-2.72866"
                                 z3="-2.259019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.901939"
                                 y3="2.738612"
                                 z3="-2.252528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.174195"
                                 y3="3.238883"
                                 z3="-0.944036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.396356"
                                 y3="-0.88868"
                                 z3="-2.46956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.39553"
                                 y3="0.899609"
                                 z3="-2.467506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.978399"
                                 y3="0.004101"
                                 z3="-1.030228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.456013"
                                 y3="-2.405906"
                                 z3="-2.107733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.280457"
                                 y3="1.10624"
                                 z3="2.025928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.249303"
                                 y3="-1.136337"
                                 z3="2.033404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.43664"
                                 y3="2.431229"
                                 z3="-2.100161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.193232"
                                 y3="-1.797507"
                                 z3="1.41186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.818468"
                                 y3="4.111667"
                                 z3="-1.871628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.821466"
                                 y3="-4.103152"
                                 z3="-1.881032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.193406"
                                 y3="1.794782"
                                 z3="1.414953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.291105"
                                 y3="-4.009704"
                                 z3="-1.527913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.145982"
                                 y3="2.660425"
                                 z3="2.602276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.110331"
                                 y3="-2.695923"
                                 z3="2.611206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.275472"
                                 y3="4.03032"
                                 z3="-1.520528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.139587"
                                 y3="-4.151752"
                                 z3="0.836984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.151762"
                                 y3="4.142109"
                                 z3="0.83596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.137247"
                                 y3="-2.474438"
                                 z3="2.84858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.765976"
                                 y3="4.7809"
                                 z3="-0.447195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.767795"
                                 y3="-4.776942"
                                 z3="-0.457127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.138651"
                                 y3="2.467043"
                                 z3="2.852172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="4.934118"
                                 y3="-3.966331"
                                 z3="1.917148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="4.93453"
                                 y3="3.962274"
                                 z3="1.924177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                        </bondArray>
                        <formula concise="C31H27N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">386.3383999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C31H27N/c1-32-28(22-24-14-6-2-7-15-24)30(26-18-10-4-11-19-26)31(27-20-12-5-13-21-27)29(32)23-25-16-8-3-9-17-25/h2-21H,22-23H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,31,32,25,26,27,29,28,30,21,23,22,24,17,19,18,20,13,15,14,16,6,7,11,12,8,9,2,3,4,5,1/E:(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)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3/rA:59NC3C3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s4;s5;s1;s6;s7;s8;s9;s8;s9;s11;s12;s11;s12;s13;s14;s15;s16;s21s23;s22s24;s17;s18;s19;s20;s27s29;s28s30;s6;s6;s7;s7;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1395459 0.1274540 0.0775619</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= 30381 NPrTT= 155599 LenC2= 25455 LenP2D= 76381.</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= 374 RedAO= T EigKep= 4.80D-04 NBF= 374</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 354 354 354 354 354 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">-1250.10358658163</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.26095399127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157367409632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.48324572501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.222291733741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.00166825331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.481577471694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.48596947959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.484301226273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.54254865998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056579180396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.54280625035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000257590371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.54287201342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065763068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.54272350778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000148505640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.54274713845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023630668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.54273162613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015512314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.54275843728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026811144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.54275896136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000524078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.54275896472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.54275896494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.54275896496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.54275896499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-1250.54275896</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.243822689768e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.794386333851e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.354177026195e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      443404 IEndB=      443404 NGot=   402653184 MDV=   402366671</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402366671 LenY=   402226354</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    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= 402652216 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 710000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 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= 2.90D-14 1.00D-09 XBig12= 6.51D+02 8.03D+00.</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= 2.90D-14 1.00D-09 XBig12= 1.14D+02 1.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 2.90D-14 1.00D-09 XBig12= 6.35D-01 6.69D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 2.90D-14 1.00D-09 XBig12= 1.44D-04 7.90D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 4 Test12= 2.90D-14 1.00D-09 XBig12= 4.84D-08 1.52D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 2.90D-14 1.00D-09 XBig12= 1.05D-11 1.79D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.90D-14 1.00D-09 XBig12= 8.49D-15 4.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 833 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 332.41 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">384.280 -0.127 324.573 -9.066 -0.395 288.386</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">646.470 -0.117 529.069 -29.314 -1.327 653.823</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">PT22160.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-20T12:52:40.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="110">-14.04074 -9.92958 -9.92101 -9.92099 -9.91362 -9.91362 -9.90885 -9.90874 -9.90729 -9.90728 -9.90474 -9.90474 -9.90356 -9.90355 -9.90285 -9.90284 -9.90231 -9.90230 -9.89906 -9.89890 -9.89883 -9.89864 -9.89859 -9.89858 -9.89854 -9.89835 -9.89640 -9.89626 -9.89612 -9.89611 -9.89014 -9.88993 -0.89616 -0.77651 -0.77460 -0.77296 -0.76725 -0.73224 -0.72276 -0.70182 -0.68070 -0.67406 -0.67068 -0.67065 -0.66625 -0.66476 -0.65490 -0.63092 -0.61382 -0.58644 -0.55103 -0.54393 -0.54167 -0.53973 -0.53412 -0.53381 -0.52850 -0.51872 -0.49685 -0.47966 -0.46426 -0.45706 -0.44714 -0.44645 -0.43544 -0.41434 -0.41258 -0.40536 -0.40120 -0.40038 -0.39699 -0.39627 -0.38996 -0.38916 -0.38501 -0.37448 -0.36975 -0.36924 -0.36695 -0.36506 -0.36417 -0.36163 -0.36059 -0.35876 -0.34474 -0.33901 -0.33569 -0.32043 -0.31466 -0.31270 -0.30913 -0.30812 -0.30149 -0.29933 -0.29766 -0.29519 -0.29164 -0.29042 -0.28849 -0.28835 -0.22453 -0.22306 -0.22295 -0.22186 -0.22104 -0.21563 -0.21546 -0.21363 -0.18699 -0.16979</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="264">-0.03810 -0.03765 -0.03680 -0.03364 -0.03292 -0.03251 -0.03023 -0.02401 0.00417 0.04789 0.07416 0.08632 0.09030 0.09263 0.09282 0.09777 0.09825 0.09982 0.10364 0.10636 0.11380 0.11812 0.12722 0.13371 0.13437 0.13541 0.13707 0.13843 0.13926 0.13999 0.14404 0.14452 0.14599 0.14840 0.15272 0.15724 0.15760 0.16169 0.16373 0.17258 0.17595 0.19138 0.19848 0.19895 0.20333 0.20387 0.20835 0.21050 0.21373 0.21534 0.22074 0.22212 0.22552 0.22890 0.23051 0.23892 0.24215 0.24520 0.24920 0.25112 0.25529 0.26316 0.26920 0.27121 0.27155 0.27923 0.28708 0.29029 0.29041 0.29664 0.30316 0.30596 0.30803 0.31113 0.31800 0.32059 0.32873 0.32949 0.33303 0.33743 0.34325 0.34463 0.34705 0.34983 0.35122 0.35354 0.35895 0.36015 0.36435 0.36458 0.37060 0.37382 0.37614 0.37776 0.37861 0.37954 0.38933 0.39059 0.39328 0.39561 0.39977 0.40519 0.40595 0.40803 0.41009 0.41414 0.41449 0.41920 0.42009 0.42564 0.42637 0.43311 0.44169 0.44280 0.44451 0.44556 0.44938 0.45442 0.45830 0.46317 0.47377 0.47886 0.47911 0.48055 0.48941 0.49054 0.50216 0.50616 0.50707 0.51416 0.51594 0.52968 0.53576 0.54627 0.55538 0.56654 0.56735 0.57866 0.58020 0.58824 0.59226 0.60149 0.60630 0.61202 0.62276 0.62434 0.62568 0.63161 0.63291 0.63615 0.64435 0.65147 0.65493 0.66797 0.68182 0.68848 0.69286 0.69311 0.70012 0.70837 0.71699 0.72243 0.74207 0.74701 0.75123 0.76015 0.76482 0.77126 0.81692 0.82982 0.83394 0.85696 0.88432 0.89436 0.90397 0.91058 0.91800 0.91888 0.92083 0.93046 0.93407 0.93658 0.93942 0.94779 0.96735 0.96940 0.98035 0.98209 0.99800 1.01793 1.01922 1.02626 1.03703 1.04195 1.04851 1.05501 1.08461 1.08956 1.09802 1.10190 1.11735 1.12675 1.13488 1.14198 1.14858 1.15099 1.16245 1.16334 1.16951 1.19762 1.19817 1.21416 1.23484 1.23609 1.25359 1.25720 1.26216 1.26828 1.29160 1.30244 1.33285 1.34196 1.36836 1.39202 1.42664 1.43983 1.48127 1.50009 1.51534 1.51819 1.56179 1.58678 22.29402 22.34458 22.38165 22.44976 22.49543 22.55037 22.55389 22.55717 22.55837 22.56405 22.56461 22.57012 22.58282 22.60991 22.62188 22.64444 22.65055 22.66281 22.67865 22.68273 22.69060 22.69402 22.70168 22.70713 22.72304 22.75044 22.77827 22.78810 22.79076 22.79339 22.85746 31.56145</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">N C C C C C C C C C C C C C C C C C C C C C C C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.226102 0.223156 0.222992 0.013322 0.014465 -0.692915 -0.693129 0.317847 0.317728 -0.636173 0.508298 0.508306 -0.416124 -0.382371 -0.385338 -0.416447 -0.358633 -0.454822 -0.454847 -0.358912 -0.241676 -0.248514 -0.247812 -0.242520 -0.250793 -0.251082 -0.232362 -0.225604 -0.225570 -0.232313 -0.251018 -0.251013 0.271115 0.207612 0.207604 0.271602 0.236003 0.236066 0.265375 0.241823 0.219994 0.221176 0.242003 0.238526 0.228518 0.228516 0.238773 0.223353 0.223608 0.223633 0.223306 0.226646 0.226592 0.223493 0.223885 0.223889 0.223500 0.226684 0.226681</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.226102 0.223156 0.222992 0.013322 0.014465 -0.214189 -0.213923 0.317847 0.317728 0.101271 0.508298 0.508306 -0.174301 -0.162377 -0.164162 -0.174444 -0.120107 -0.226304 -0.226331 -0.120139 -0.018323 -0.024906 -0.024179 -0.019214 -0.024147 -0.024490 -0.008868 -0.001719 -0.001681 -0.008812 -0.024335 -0.024332</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.67959409e-01 -4.41939262e-03 -4.26412848e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.84280185e+02 -1.26886167e-01 3.24572851e+02 -9.06567425e+00 -3.95187959e-01 2.88386240e+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">-24.2223 -20.3918 -6.7129 -3.8469 -0.0006 -0.0003 0.0003 8.0280 19.8783</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="171">-24.0376 -17.3288 19.7315 22.3195 25.5516 27.7902 36.1407 42.7440 53.9233 68.4918 71.1203 85.6026 98.0401 133.8159 168.8674 189.0798 206.0912 220.0175 224.7095 234.3464 244.3406 255.1920 314.5127 322.7494 366.7360 368.8205 400.3252 404.0764 405.0555 405.3006 410.3147 445.1644 459.3797 461.5263 480.8231 520.8236 557.0138 566.8505 604.9621 612.5008 616.9598 617.8758 626.0536 635.9082 654.6270 655.2057 700.0588 701.5835 703.8532 709.7724 715.3722 738.6269 741.5260 745.6151 761.2268 774.9559 787.1444 805.0042 812.8205 845.4475 854.6541 855.9795 856.5743 857.6490 902.9322 905.6283 919.4994 922.0009 951.1528 958.9429 971.5993 974.5382 977.1969 978.6921 985.5810 989.3348 990.1476 990.2851 991.4184 992.0678 992.5459 995.6963 995.8919 1024.7789 1026.3294 1026.9910 1031.5041 1075.3578 1076.6083 1079.5019 1079.9086 1107.1978 1116.3486 1127.1950 1169.8169 1170.2112 1170.5497 1170.9242 1172.9979 1183.8085 1184.6188 1185.8416 1188.6149 1194.1563 1196.8826 1208.0710 1221.8345 1267.6691 1286.7528 1298.9684 1308.0845 1309.4656 1335.5822 1335.9019 1366.0274 1366.8517 1381.0685 1381.7952 1389.1823 1397.5145 1410.8954 1429.1961 1432.9690 1440.4138 1441.5516 1450.9786 1460.9909 1465.6466 1474.3024 1476.1342 1477.7202 1481.3858 1484.1462 1486.9026 1540.1058 1557.1271 1579.3650 1582.1129 1593.0551 1593.2568 1612.5563 1613.0084 1613.9754 1616.4018 2962.6473 2963.5093 2995.5887 3020.8280 3021.1774 3085.3429 3109.1183 3109.1660 3111.0356 3117.6870 3117.8689 3118.0748 3118.3326 3123.4939 3125.5369 3130.8076 3131.1014 3137.3497 3139.0372 3141.4116 3141.8166 3145.7967 3150.3709 3160.6264 3160.8085 3161.7366 3163.5822</array>
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                        x3="-4.105817"
                        y3="-2.897029"
                        z3="-1.814167"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.796133"
                        y3="-1.180862"
                        z3="1.429517"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.010192"
                        y3="4.222524"
                        z3="-1.65632"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.664419"
                        y3="4.188832"
                        z3="2.469037"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.691925"
                        y3="4.154947"
                        z3="2.484768"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.029831"
                        y3="4.204836"
                        z3="-1.657255"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.149437"
                        y3="5.135575"
                        z3="0.684575"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.144421"
                        y3="5.145382"
                        z3="0.674194"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.472003"
                        y3="-3.083459"
                        z3="2.920551"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.779311"
                        y3="-4.803992"
                        z3="-0.337214"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.778536"
                        y3="-4.803391"
                        z3="-0.336694"/>
                  <atom elementType="H"
                        id="a57"
                        x3="2.469478"
                        y3="-3.086155"
                        z3="2.918804"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-3.965368"
                        y3="-4.904775"
                        z3="2.040365"/>
                  <atom elementType="H"
                        id="a59"
                        x3="3.96324"
                        y3="-4.907226"
                        z3="2.038778"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.3383999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C31H27N/c1-32-28(22-24-14-6-2-7-15-24)30(26-18-10-4-11-19-26)31(27-20-12-5-13-21-27)29(32)23-25-16-8-3-9-17-25/h2-21H,22-23H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,31,32,25,26,27,29,28,30,21,23,22,24,17,19,18,20,13,15,14,16,6,7,11,12,8,9,2,3,4,5,1/E:(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)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3/rA:59NC3C3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s4;s5;s1;s6;s7;s8;s9;s8;s9;s11;s12;s11;s12;s13;s14;s15;s16;s21s23;s22s24;s17;s18;s19;s20;s27s29;s28s30;s6;s6;s7;s7;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
