<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259167</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
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                        x3="-0.07285"
                        y3="-0.15748"
                        z3="-0.01756"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.38224"
                        y3="2.24236"
                        z3="0.94526"/>
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                        id="a3"
                        x3="3.85466"
                        y3="-0.09295"
                        z3="0.83617"/>
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                        x3="-2.42013"
                        y3="-0.60376"
                        z3="-0.21125"/>
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                        x3="0.85589"
                        y3="2.0330"
                        z3="-0.19825"/>
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                        x3="2.12614"
                        y3="1.59989"
                        z3="0.29499"/>
                  <atom elementType="C"
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                        x3="2.39186"
                        y3="0.15906"
                        z3="0.62695"/>
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                        x3="-0.28326"
                        y3="1.16573"
                        z3="-0.36402"/>
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                        x3="-1.50945"
                        y3="1.61401"
                        z3="-0.81881"/>
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                        x3="-2.69109"
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                        z3="-0.9190"/>
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                        z3="-0.55255"/>
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                        y3="-1.10605"
                        z3="-0.51701"/>
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                        x3="-1.65297"
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                        z3="-1.1717"/>
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                        z3="-0.41472"/>
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                        y3="-0.33451"
                        z3="1.73902"/>
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                        x3="-7.19658"
                        y3="-0.94862"
                        z3="-0.39388"/>
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                        x3="2.89214"
                        y3="-4.60759"
                        z3="-1.22771"/>
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                        id="a32"
                        x3="-7.34804"
                        y3="-0.45602"
                        z3="0.90552"/>
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                        x3="1.75418"
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                        z3="1.48705"/>
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                        y3="-0.48384"
                        z3="-0.23963"/>
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                        z3="-0.40263"/>
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                        z3="-1.98696"/>
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                        z3="-1.59218"/>
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                        z3="-1.53671"/>
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                        z3="-1.31675"/>
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                        z3="0.01979"/>
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                        z3="-1.60364"/>
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                        z3="-0.70704"/>
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                        z3="0.20085"/>
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                        z3="2.02886"/>
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                        y3="-1.65079"
                        z3="-1.23465"/>
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                        x3="-4.08928"
                        y3="-0.60546"
                        z3="1.91965"/>
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                        id="a52"
                        x3="-5.82584"
                        y3="-1.70006"
                        z3="-1.87665"/>
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                        id="a53"
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                        y3="-5.48094"
                        z3="0.50234"/>
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                        id="a54"
                        x3="3.92817"
                        y3="-3.49884"
                        z3="-2.76538"/>
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                        id="a55"
                        x3="-6.34578"
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                        z3="2.75051"/>
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                        id="a56"
                        x3="-8.0643"
                        y3="-1.04296"
                        z3="-1.04446"/>
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                        z3="-1.8962"/>
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                        id="a58"
                        x3="-8.33219"
                        y3="-0.16691"
                        z3="1.26821"/>
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               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
               </bondArray>
               <formula concise="C28H26N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">396.31179999999966</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/C28H26N2O2/c1-3-7-21(8-4-1)15-29-17-24-12-11-23-13-14-26-25(27(23)28(24)32-20-29)18-30(19-31-26)16-22-9-5-2-6-10-22/h1-14H,15-20H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,31,29,30,27,28,25,26,23,24,17,15,19,20,18,16,10,7,14,13,22,21,11,9,6,12,5,8,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:58OONNC3C3CC3C3CC3C3CCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s1s5;s8;s4s9;s5;s2s6;s1s4;s2s3;s9;s3;s11s15;s4;s11;s12s19;s16;s18;s21;s21;s22;s22;s23;s24;s25;s26;s27s28;s29s30;s7;s7;s10;s10;s13;s13;s14;s14;s15;s16;s16;s17;s18;s18;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            </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-16362.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=000259167.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">000259167</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dictRef="x:x"
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                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 16 17 18 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">8 13 12 14 7 14 16 10 13 18 6 8 11 7 12 33 34 9 10 15 35 36 17 19 20 37 38 39 40 17 41 21 42 43 44 22 45 46 20 47 48 23 24 25 26 27 49 28 50 29 51 30 52 31 53 31 54 32 55 32 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.3839 1.4534 1.3819 1.4527 1.499 1.4876 1.4989 1.4992 1.4871 1.4988 1.4298 1.4413 1.4217 1.5023 1.3849 1.115 1.1219 1.3825 1.5035 1.4241 1.1186 1.1133 1.4323 1.4331 1.4261 1.1098 1.1085 1.1084 1.1096 1.3707 1.089 1.5114 1.1135 1.1171 1.0885 1.5112 1.1173 1.1133 1.3694 1.09 1.0885 1.4021 1.4035 1.4033 1.4021 1.3984 1.0878 1.3963 1.0923 1.3964 1.092 1.3984 1.0876 1.3978 1.0884 1.3995 1.0888 1.3993 1.0889 1.3979 1.0886 1.0876 1.088</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="110">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">8 12 7 7 14 10 10 13 6 6 8 5 5 7 3 3 3 6 6 33 1 1 5 8 8 10 4 4 4 9 9 35 5 5 17 2 2 6 1 1 1 4 4 37 2 2 2 3 3 39 9 9 17 3 3 3 21 21 42 11 11 15 4 4 4 22 22 45 11 11 20 12 12 19 16 16 23 18 18 25 21 21 27 21 21 28 22 22 29 22 22 30 23 23 31 24 24 31 25 25 32 26 26 32 27 27 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 2 3 3 3 4 4 4 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 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="110">13 14 14 16 16 13 18 18 8 11 11 7 12 12 6 33 34 33 34 34 5 9 9 10 15 15 9 35 36 35 36 36 17 19 19 6 20 20 4 37 38 37 38 38 3 39 40 39 40 40 17 41 41 21 42 43 42 43 43 15 44 44 22 45 46 45 46 46 20 47 47 19 48 48 23 24 24 25 26 26 27 49 49 28 50 50 29 51 51 30 52 52 31 53 53 31 54 54 32 55 55 32 56 56 28 57 57 30 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="110">115.8061 115.4065 111.5959 111.7826 110.876 111.1234 112.0399 110.9617 124.0264 119.4486 116.5248 121.5933 118.3545 120.0441 111.3883 113.7984 106.1834 109.69 109.2985 106.2186 115.2378 121.8187 122.9382 121.3093 118.9033 119.7755 110.9094 106.1676 113.2686 109.5629 109.8095 106.9374 120.161 119.6688 120.1701 123.2436 113.7114 123.0418 109.2144 101.4765 106.7371 110.7559 115.4757 112.1207 109.1892 106.7523 101.6106 115.3968 110.6849 112.1756 120.3706 118.7746 120.8541 110.5519 112.6942 107.9062 110.7243 108.1428 106.6012 121.0842 118.332 120.5831 110.5823 107.7792 112.7503 108.1779 110.7726 106.5492 120.9904 118.4906 120.5182 118.4495 118.712 122.8382 119.8401 120.3659 119.7746 120.3271 119.8441 119.8111 119.9455 120.3958 119.6587 120.0138 119.4226 120.5583 119.9983 119.4736 120.5228 119.9225 120.4477 119.6298 120.2334 119.7694 119.9971 120.1937 119.8226 119.9837 120.1845 119.8398 119.9757 120.2314 119.7885 119.9801 119.8378 120.1229 120.0392 119.8516 120.0473 120.1011</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="162">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 D155 D156 D157 D158 D159 D160 D161 D162</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="162">13 13 8 8 8 14 14 12 12 12 14 14 14 16 16 16 7 7 7 16 16 16 7 7 7 14 14 14 13 13 13 18 18 18 10 10 10 18 18 18 10 10 10 13 13 13 8 8 11 11 6 6 11 11 6 6 8 8 5 5 5 12 12 12 5 5 7 7 1 1 5 5 8 8 8 15 15 15 8 8 10 10 5 5 19 19 5 5 17 17 2 2 6 6 9 9 41 41 3 3 42 42 43 43 4 4 45 45 46 46 11 11 47 47 16 16 24 24 16 16 23 23 18 18 26 26 18 18 25 25 21 21 49 49 21 21 50 50 22 22 51 51 22 22 52 52 23 23 53 53 24 24 54 54 25 25 55 55 26 26 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="162">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 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="162">8 8 13 13 13 12 12 14 14 14 7 7 7 7 7 7 14 14 14 14 14 14 16 16 16 16 16 16 10 10 10 10 10 10 13 13 13 13 13 13 18 18 18 18 18 18 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 7 7 12 12 12 12 9 9 9 9 10 10 10 10 10 10 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="162">5 9 4 37 38 6 20 3 39 40 6 33 34 6 33 34 2 39 40 2 39 40 21 42 43 21 42 43 9 35 36 9 35 36 1 37 38 1 37 38 22 45 46 22 45 46 7 12 7 12 1 9 1 9 17 19 17 19 3 33 34 3 33 34 2 20 2 20 10 15 10 15 4 35 36 4 35 36 17 41 17 41 15 44 15 44 20 47 20 47 19 48 19 48 11 44 11 44 23 24 23 24 23 24 25 26 25 26 25 26 12 48 12 48 27 49 27 49 28 50 28 50 29 51 29 51 30 52 30 52 31 53 31 53 31 54 31 54 32 55 32 55 32 56 32 56 28 57 28 57 27 57 27 57 30 58 30 58 29 58 29 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="162">-163.3829 17.4333 -49.2966 -166.2785 76.1863 -16.5003 164.1335 48.3115 -77.0689 165.269 43.4273 -81.1981 162.3247 168.2406 43.6153 -72.862 -62.6646 57.539 -173.7148 172.0178 -67.7787 60.9675 63.8244 -60.677 -178.101 -170.9629 64.5357 -52.8883 -43.7797 -162.7246 80.2204 -168.5406 72.5145 -44.5405 63.1786 174.1198 -57.0778 -171.4553 -60.5141 68.2883 -63.2468 178.6948 61.3833 171.9027 53.8444 -63.4671 2.8702 -178.1706 -177.2972 1.662 -0.4651 178.7085 179.6978 -1.1286 -179.9152 0.1721 -0.0702 -179.9829 167.7084 -65.3905 50.6889 -11.2335 115.6676 -128.2529 178.1718 -2.5204 -2.8524 176.4554 1.9275 -179.334 -177.1928 1.5457 11.9439 128.8225 -114.0082 -166.7838 -49.9051 67.2642 -0.7398 179.5511 178.0185 -1.6907 0.8271 -179.4926 -179.2606 0.4196 -1.2897 179.0317 178.7976 -0.881 -179.1955 0.9956 1.4368 -178.3721 -0.4249 179.902 179.2781 -0.395 -134.0377 47.5647 -8.4186 173.1838 108.0325 -70.3652 -48.1445 133.3902 69.6698 -108.7955 -173.8943 7.6404 0.5236 -179.6759 -179.8043 -0.0038 -178.0646 1.8831 0.3426 -179.7097 178.2808 -2.5504 -0.1179 179.0509 -178.4299 2.3974 0.0359 -179.1368 178.2383 -1.6932 -0.235 179.8335 -0.2676 179.6264 179.7843 -0.3217 -0.1832 179.9149 -179.3425 0.7556 0.1849 -179.8213 179.3488 -0.6574 0.2146 -179.8478 -179.8533 0.0843 -0.0333 179.8513 -179.9271 -0.0424 0.2592 -179.6256 -179.839 0.2762 -0.2059 179.8396 179.8003 -0.1542 0.0056 179.9601 -179.9318 0.0226</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="162">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">345</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</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">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 29890 NPrTT= 153378 LenC2= 23858 LenP2D= 71239.</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= 372 RedAO= T EigKep= 2.71D-04 NBF= 372</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</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 13 out of a maximum of 345</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="168">0.00138 0.00191 0.00543 0.00725 0.00743 0.00793 0.00843 0.00907 0.01389 0.01463 0.01491 0.01515 0.01548 0.01574 0.01644 0.01704 0.01719 0.01781 0.01817 0.01861 0.01947 0.02026 0.02029 0.02065 0.02070 0.02085 0.02087 0.02090 0.02102 0.02105 0.02106 0.02110 0.02112 0.02114 0.02115 0.02117 0.02122 0.02131 0.02147 0.02167 0.02198 0.02211 0.02223 0.04313 0.04350 0.04852 0.05019 0.06046 0.06313 0.06356 0.06444 0.06711 0.06730 0.07264 0.07415 0.09667 0.09837 0.09966 0.10011 0.10191 0.10286 0.11540 0.11670 0.11740 0.11914 0.13296 0.13768 0.15921 0.15971 0.15989 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16005 0.16017 0.16091 0.17093 0.17485 0.18625 0.19201 0.20685 0.20935 0.21997 0.22001 0.22021 0.22037 0.22449 0.22550 0.22660 0.22869 0.23512 0.23646 0.24131 0.24457 0.24706 0.24839 0.24942 0.25099 0.25579 0.27773 0.29328 0.30616 0.31102 0.31324 0.31357 0.31587 0.31729 0.31838 0.31855 0.32089 0.32136 0.32182 0.32190 0.32285 0.32493 0.32591 0.32625 0.32693 0.32752 0.32851 0.32959 0.33110 0.34596 0.34608 0.34815 0.34929 0.34941 0.34958 0.34978 0.34984 0.34996 0.35026 0.35058 0.35083 0.35093 0.35276 0.35931 0.36442 0.37185 0.38494 0.39449 0.40414 0.41112 0.41640 0.41651 0.41704 0.41747 0.42285 0.44311 0.44610 0.45340 0.45503 0.45526 0.45701 0.45877 0.46026 0.46112 0.46151 0.47840 0.48377 0.49825 0.51164 0.54663</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.74931875D-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">0.00151782 0.00000181 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000050 0.00000015 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="335">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 A106 A107 A108 A109 A110 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 D155 D156 D157 D158 D159 D160 D161 D162</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="335">2.67524 2.79709 2.66526 2.79486 2.79345 2.73405 2.77970 2.78532 2.73928 2.78040 2.73871 2.73807 2.74748 2.89240 2.66770 2.11108 2.07992 2.65908 2.88145 2.69676 2.08957 2.12008 2.70679 2.70870 2.69636 2.08026 2.11405 2.11485 2.08057 2.62743 2.07253 2.89148 2.11428 2.09656 2.07053 2.89089 2.09618 2.11416 2.62056 2.07069 2.06707 2.67615 2.67773 2.67789 2.67587 2.67239 2.07464 2.66861 2.07102 2.66851 2.07130 2.67243 2.07451 2.67191 2.07140 2.67460 2.07141 2.67452 2.07124 2.67165 2.07113 2.07113 2.07088 1.97386 1.96921 1.95796 2.01277 2.04697 1.94305 2.02660 2.05113 2.17262 2.08287 2.02769 2.14953 2.05885 2.07432 1.93093 1.95041 1.88900 1.92941 1.91305 1.84861 2.04545 2.09927 2.13842 2.12608 2.08175 2.07484 1.93165 1.89321 1.94932 1.90700 1.92021 1.86052 2.10515 2.08721 2.09083 2.15418 1.98821 2.14078 1.92529 1.84398 1.85103 1.93359 1.98088 1.92242 1.91268 1.85215 1.84800 1.98274 1.93877 1.92262 2.10499 2.07427 2.10376 1.97378 1.96080 1.87253 1.89568 1.89811 1.85841 2.10762 2.07045 2.10504 1.96865 1.87213 1.96039 1.90170 1.89791 1.85897 2.10919 2.07211 2.10179 2.08566 2.06144 2.13604 2.09989 2.10482 2.07772 2.10338 2.10076 2.07842 2.10542 2.08734 2.09042 2.10215 2.06618 2.11478 2.10192 2.06739 2.11380 2.10474 2.08814 2.09030 2.09519 2.09278 2.09521 2.09917 2.09070 2.09332 2.09882 2.09099 2.09338 2.09536 2.09259 2.09521 2.08668 2.09780 2.09870 2.08707 2.09850 2.09760 -2.84263 0.30873 -0.91875 -3.00934 1.23309 -0.23952 2.89606 0.85894 -1.28853 2.95128 0.80267 -1.35530 2.89892 -3.07576 1.04945 -0.97951 -1.17895 0.88920 3.06834 2.71506 -1.49997 0.67917 1.21980 -0.93385 -2.97046 -2.69732 1.43220 -0.60440 -0.75390 -2.84580 1.39195 3.11966 1.02776 -1.01768 1.16857 -3.07905 -0.90571 -2.71626 -0.68069 1.49264 -1.20353 2.98564 0.94882 2.71626 0.62224 -1.41458 0.08098 -3.09443 -3.05653 0.05125 -0.01199 3.11960 3.12564 -0.02596 3.13164 -0.00654 -0.00620 3.13880 2.93664 -1.17652 0.85485 -0.17085 1.99918 -2.25264 3.06891 -0.06616 -0.10500 3.04312 0.06776 -3.10885 -3.06353 0.04305 0.15359 2.23721 -2.00905 -2.95312 -0.86950 1.16742 -0.02736 3.13403 3.08025 -0.04154 0.02099 -3.13381 -3.12402 0.00437 -0.02702 3.12944 3.11796 -0.00877 -3.10177 0.03011 0.03386 -3.11744 -0.00412 -3.13224 3.11734 -0.01079 -2.57601 0.60742 -0.38684 2.79659 1.62897 -1.47078 -0.62474 2.55520 1.45217 -1.65107 -2.81140 0.36854 0.01434 -3.11711 3.14082 0.00937 -3.09029 0.05266 0.01011 -3.13013 3.09439 -0.05980 -0.00589 3.12311 -3.09831 0.05689 0.00542 -3.12257 3.09387 -0.05038 -0.00992 3.12902 -0.00639 3.14043 3.13384 -0.00252 -0.00204 3.14014 -3.13068 0.01150 0.00238 -3.13861 3.13001 -0.01098 0.00661 3.14118 -3.13232 0.00225 -0.00163 -3.13900 3.13472 -0.00265 0.00582 -3.14000 -3.13635 0.00101 -0.00576 -3.14129 3.13523 -0.00030 0.00129 3.13682 -3.13327 0.00226</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000032 0.000006 0.007070 0.001518</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">-1.311847e-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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 16 17 18 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">8 13 12 14 7 14 16 10 13 18 6 8 11 7 12 33 34 9 10 15 35 36 17 19 20 37 38 39 40 17 41 21 42 43 44 22 45 46 20 47 48 23 24 25 26 27 49 28 50 29 51 30 52 31 53 31 54 32 55 32 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.4157 1.4802 1.4104 1.479 1.4782 1.4468 1.471 1.4739 1.4496 1.4713 1.4493 1.4489 1.4539 1.5306 1.4117 1.1171 1.1006 1.4071 1.5248 1.4271 1.1058 1.1219 1.4324 1.4334 1.4269 1.1008 1.1187 1.1191 1.101 1.3904 1.0967 1.5301 1.1188 1.1095 1.0957 1.5298 1.1093 1.1188 1.3867 1.0958 1.0938 1.4162 1.417 1.4171 1.416 1.4142 1.0979 1.4122 1.0959 1.4121 1.0961 1.4142 1.0978 1.4139 1.0961 1.4153 1.0961 1.4153 1.0961 1.4138 1.096 1.096 1.0959</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="110">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">8 12 7 7 14 10 10 13 6 6 8 5 5 7 3 3 3 6 6 33 1 1 5 8 8 10 4 4 4 9 9 35 5 5 17 2 2 6 1 1 1 4 4 37 2 2 2 3 3 39 9 9 17 3 3 3 21 21 42 11 11 15 4 4 4 22 22 45 11 11 20 12 12 19 16 16 23 18 18 25 21 21 27 21 21 28 22 22 29 22 22 30 23 23 31 24 24 31 25 25 32 26 26 32 27 27 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 2 3 3 3 4 4 4 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 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="110">13 14 14 16 16 13 18 18 8 11 11 7 12 12 6 33 34 33 34 34 5 9 9 10 15 15 9 35 36 35 36 36 17 19 19 6 20 20 4 37 38 37 38 38 3 39 40 39 40 40 17 41 41 21 42 43 42 43 43 15 44 44 22 45 46 45 46 46 20 47 47 19 48 48 23 24 24 25 26 26 27 49 49 28 50 50 29 51 51 30 52 52 31 53 53 31 54 54 32 55 55 32 56 56 28 57 57 30 58 58</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="161">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 D155 D156 D157 D158 D159 D160 D161</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="161">13 13 8 8 8 14 14 12 12 12 14 14 14 16 16 16 7 7 7 16 16 16 7 7 7 14 14 14 13 13 13 18 18 18 10 10 10 18 18 18 10 10 10 13 13 13 8 8 11 11 6 6 11 11 6 6 8 8 5 5 5 12 12 12 5 5 7 7 1 1 5 5 8 8 8 15 15 15 8 8 10 10 5 5 19 19 5 5 17 17 2 2 6 6 9 9 41 41 3 3 42 42 43 43 4 4 45 45 46 46 11 11 47 47 16 16 24 24 16 16 23 23 18 18 26 26 18 18 25 25 21 21 49 49 21 21 50 50 22 22 51 51 22 22 52 52 23 23 53 53 24 24 54 54 25 25 55 55 26 26 56</array>
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                        <array dataType="xsd:integer" dictRef="g:atom3" size="161">8 8 13 13 13 12 12 14 14 14 7 7 7 7 7 7 14 14 14 14 14 14 16 16 16 16 16 16 10 10 10 10 10 10 13 13 13 13 13 13 18 18 18 18 18 18 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 7 7 12 12 12 12 9 9 9 9 10 10 10 10 10 10 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32</array>
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                               delimiter="|"
                               dictRef="g:deriv"
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                     </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>
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                                 id="a1"
                                 x3="-0.072848"
                                 y3="-0.157484"
                                 z3="-0.017559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.382238"
                                 y3="2.242357"
                                 z3="0.945258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.854662"
                                 y3="-0.092946"
                                 z3="0.836169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.420127"
                                 y3="-0.603759"
                                 z3="-0.211246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.855892"
                                 y3="2.032995"
                                 z3="-0.198254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.126137"
                                 y3="1.599894"
                                 z3="0.294985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.391856"
                                 y3="0.159063"
                                 z3="0.626947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.283259"
                                 y3="1.165734"
                                 z3="-0.364024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.509451"
                                 y3="1.614011"
                                 z3="-0.818806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.69109"
                                 y3="0.68977"
                                 z3="-0.918996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.671919"
                                 y3="3.397531"
                                 z3="-0.552547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.130075"
                                 y3="2.542191"
                                 z3="0.443539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.054267"
                                 y3="-1.106053"
                                 z3="-0.517014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.483282"
                                 y3="0.978534"
                                 z3="1.654462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.652973"
                                 y3="2.986217"
                                 z3="-1.171697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.106026"
                                 y3="-1.442168"
                                 z3="1.43877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.59471"
                                 y3="3.848314"
                                 z3="-1.04653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.455312"
                                 y3="-1.642293"
                                 z3="-0.521631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.760614"
                                 y3="4.319186"
                                 z3="-0.414719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.971308"
                                 y3="3.911649"
                                 z3="0.078701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.660188"
                                 y3="-2.535893"
                                 z3="0.49569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.813812"
                                 y3="-1.202878"
                                 z3="-0.026535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.903203"
                                 y3="-3.611097"
                                 z3="0.982384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.027962"
                                 y3="-2.498813"
                                 z3="-0.858232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.966618"
                                 y3="-0.707872"
                                 z3="1.277593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.932811"
                                 y3="-1.320221"
                                 z3="-0.863121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.523982"
                                 y3="-4.644694"
                                 z3="0.120169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.642324"
                                 y3="-3.531456"
                                 z3="-1.715251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.230605"
                                 y3="-0.334514"
                                 z3="1.739015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.196585"
                                 y3="-0.948615"
                                 z3="-0.393884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.892141"
                                 y3="-4.60759"
                                 z3="-1.227714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.348042"
                                 y3="-0.456015"
                                 z3="0.905521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.754175"
                                 y3="-0.152068"
                                 z3="1.487046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.084609"
                                 y3="-0.483843"
                                 z3="-0.239627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.570658"
                                 y3="1.149032"
                                 z3="-0.40263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.97565"
                                 y3="0.555571"
                                 z3="-1.986958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.820923"
                                 y3="-2.005397"
                                 z3="0.089942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.832083"
                                 y3="-1.258934"
                                 z3="-1.592179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.034654"
                                 y3="1.137193"
                                 z3="2.655562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.582772"
                                 y3="0.83849"
                                 z3="1.705675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.61774"
                                 y3="3.335493"
                                 z3="-1.536707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.627123"
                                 y3="-1.562931"
                                 z3="2.436702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.206705"
                                 y3="-1.547522"
                                 z3="1.598107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.700108"
                                 y3="4.897496"
                                 z3="-1.316752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.1729"
                                 y3="-2.578004"
                                 z3="0.01979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.494247"
                                 y3="-1.901453"
                                 z3="-1.603638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.603132"
                                 y3="5.357398"
                                 z3="-0.707044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.816391"
                                 y3="4.586702"
                                 z3="0.200854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.608606"
                                 y3="-3.647725"
                                 z3="2.02886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.604377"
                                 y3="-1.650793"
                                 z3="-1.234651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.089278"
                                 y3="-0.605462"
                                 z3="1.919645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.825835"
                                 y3="-1.700057"
                                 z3="-1.876653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.941595"
                                 y3="-5.480941"
                                 z3="0.502343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.928172"
                                 y3="-3.498837"
                                 z3="-2.765383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.345777"
                                 y3="0.052037"
                                 z3="2.750505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-8.064303"
                                 y3="-1.042964"
                                 z3="-1.04446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="2.598284"
                                 y3="-5.413655"
                                 z3="-1.896202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-8.332191"
                                 y3="-0.16691"
                                 z3="1.268205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                        </bondArray>
                        <formula concise="C28H26N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">396.31179999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H26N2O2/c1-3-7-21(8-4-1)15-29-17-24-12-11-23-13-14-26-25(27(23)28(24)32-20-29)18-30(19-31-26)16-22-9-5-2-6-10-22/h1-14H,15-20H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,31,29,30,27,28,25,26,23,24,17,15,19,20,18,16,10,7,14,13,22,21,11,9,6,12,5,8,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:58OONNC3C3CC3C3CC3C3CCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s1s5;s8;s4s9;s5;s2s6;s1s4;s2s3;s9;s3;s11s15;s4;s11;s12s19;s16;s18;s21;s21;s22;s22;s23;s24;s25;s26;s27s28;s29s30;s7;s7;s10;s10;s13;s13;s14;s14;s15;s16;s16;s17;s18;s18;s19;s20;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">0.1794374 0.0829129 0.0618675</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="107">-9.97122 -9.95348 -9.94882 -9.93539 -9.92934 -9.92917 -9.91371 -9.91326 -9.90979 -9.90937 -9.90490 -9.90403 -9.90385 -9.90363 -9.90348 -9.90321 -9.90251 -9.90214 -9.90127 -9.90081 -9.90074 -9.89972 -9.89601 -9.89478 -9.89418 -9.89327 -9.88932 -0.98499 -0.97762 -0.84816 -0.83828 -0.79501 -0.78471 -0.78111 -0.75353 -0.71293 -0.70608 -0.69941 -0.68349 -0.67990 -0.67685 -0.67292 -0.63955 -0.63013 -0.61986 -0.60525 -0.58645 -0.57748 -0.55157 -0.55043 -0.54660 -0.53139 -0.52467 -0.51474 -0.49974 -0.47760 -0.47508 -0.46636 -0.45984 -0.45514 -0.44410 -0.44275 -0.43766 -0.42206 -0.41759 -0.41194 -0.40681 -0.40443 -0.40109 -0.39541 -0.39392 -0.38404 -0.37999 -0.37760 -0.37475 -0.37242 -0.36756 -0.36490 -0.36178 -0.36025 -0.35522 -0.35202 -0.34295 -0.33870 -0.32919 -0.31925 -0.31689 -0.31577 -0.30907 -0.30544 -0.30196 -0.30010 -0.29862 -0.29408 -0.28592 -0.27765 -0.25649 -0.24839 -0.23042 -0.22780 -0.22530 -0.22367 -0.21911 -0.19445 -0.18409 -0.17616 -0.16309</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="260">-0.04864 -0.03959 -0.03675 -0.03623 -0.03340 -0.02853 0.00859 0.05266 0.05912 0.07066 0.07519 0.07980 0.08623 0.09253 0.09528 0.09833 0.10183 0.10650 0.10812 0.11413 0.11844 0.12231 0.12426 0.13141 0.13336 0.13531 0.13898 0.14067 0.14510 0.14810 0.15041 0.15304 0.15735 0.15926 0.16406 0.16504 0.16616 0.16852 0.17287 0.17752 0.17800 0.18302 0.18520 0.19052 0.19800 0.20183 0.20552 0.21399 0.21658 0.22008 0.22071 0.22593 0.23038 0.23502 0.24064 0.24397 0.24587 0.26018 0.26100 0.26817 0.27192 0.27236 0.27369 0.27709 0.28068 0.28258 0.28435 0.29167 0.29664 0.29781 0.30157 0.30420 0.31015 0.31391 0.31547 0.32020 0.32512 0.33049 0.33583 0.33878 0.34117 0.34588 0.34844 0.35329 0.35515 0.36001 0.36303 0.36527 0.36703 0.36921 0.37275 0.37673 0.38092 0.38386 0.38700 0.38957 0.39275 0.39508 0.40078 0.40144 0.40369 0.40702 0.41337 0.41413 0.41726 0.41831 0.42121 0.42415 0.42703 0.43312 0.43859 0.44005 0.44462 0.44607 0.45486 0.45784 0.46037 0.46308 0.47580 0.48286 0.48581 0.49358 0.50366 0.50618 0.51200 0.52492 0.53349 0.53981 0.54725 0.55549 0.56033 0.56845 0.57361 0.59002 0.60211 0.60385 0.61448 0.62159 0.62595 0.62857 0.63864 0.64716 0.65056 0.65303 0.66461 0.66950 0.67441 0.67768 0.69733 0.71496 0.72101 0.72630 0.73080 0.73658 0.74384 0.75513 0.76110 0.77801 0.79807 0.80505 0.81320 0.82934 0.84520 0.85136 0.86384 0.87337 0.87780 0.89503 0.90121 0.91010 0.91510 0.92311 0.92665 0.93305 0.93716 0.94609 0.95396 0.96728 0.97414 0.98151 0.98924 0.99045 0.99325 1.00515 1.01254 1.02809 1.03121 1.03825 1.04861 1.05978 1.07312 1.07511 1.08717 1.09678 1.10709 1.10975 1.12514 1.13724 1.15000 1.15327 1.15946 1.16950 1.17452 1.17739 1.19507 1.20600 1.22038 1.23951 1.24646 1.25440 1.26176 1.27280 1.28047 1.31076 1.33852 1.34865 1.35789 1.39240 1.42659 1.46342 1.48875 1.49872 1.50273 1.55428 1.57005 1.59932 1.80568 1.84114 22.29843 22.33569 22.35270 22.50358 22.51451 22.52928 22.54056 22.54449 22.55936 22.56299 22.58835 22.59520 22.61893 22.62417 22.63562 22.66629 22.67188 22.67273 22.68176 22.68959 22.69283 22.72613 22.75060 22.78044 22.79509 22.79856 22.81460 22.84578 31.53140 31.55790 41.58079 41.58878</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="372">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.3417 9.7893 1.1453</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.2817 -1.7399 2.0216 -3.3417 9.7893 1.1453</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-108.9056 42.8449 9.7828 -9.1675 18.2461 12.1348 3.9188 -19.8127 -30.2757 -10.6136</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14440.0852 -6337.8015 -1200.2950 -94.5562 -39.4294 98.7347 -48.0004 -212.5148 65.0775 -3995.2368 -2530.6666 -1317.0912 115.1625 -63.5939 -65.6746</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.35813"
                                 y3="-0.325267"
                                 z3="-0.066148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.135012"
                                 y3="2.081203"
                                 z3="1.357184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.553182"
                                 y3="-0.237054"
                                 z3="1.307041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.692635"
                                 y3="-0.614306"
                                 z3="-0.564313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.747886"
                                 y3="1.843416"
                                 z3="-0.294178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.939813"
                                 y3="1.408589"
                                 z3="0.406248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.151771"
                                 y3="-0.029708"
                                 z3="0.884882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.411112"
                                 y3="1.008597"
                                 z3="-0.537458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.558477"
                                 y3="1.481729"
                                 z3="-1.200561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.807087"
                                 y3="0.621156"
                                 z3="-1.359926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.67803"
                                 y3="3.20265"
                                 z3="-0.805495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.965853"
                                 y3="2.354918"
                                 z3="0.617349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.37377"
                                 y3="-1.202433"
                                 z3="-0.690584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.034466"
                                 y3="0.836313"
                                 z3="2.149339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.573435"
                                 y3="2.817562"
                                 z3="-1.702396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.893334"
                                 y3="-1.611426"
                                 z3="1.705921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.481788"
                                 y3="3.657414"
                                 z3="-1.512386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.849208"
                                 y3="-1.522694"
                                 z3="-0.608705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.783077"
                                 y3="4.092775"
                                 z3="-0.602697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.905021"
                                 y3="3.684288"
                                 z3="0.102586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.912024"
                                 y3="-2.590292"
                                 z3="0.530043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.07966"
                                 y3="-0.95059"
                                 z3="0.097659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.539903"
                                 y3="-3.943367"
                                 z3="0.720357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.348953"
                                 y3="-2.170612"
                                 z3="-0.750907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.936735"
                                 y3="-0.162645"
                                 z3="1.266771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.379915"
                                 y3="-1.240394"
                                 z3="-0.382373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.613761"
                                 y3="-4.867967"
                                 z3="-0.347133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.418893"
                                 y3="-3.090586"
                                 z3="-1.820005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.075788"
                                 y3="0.321021"
                                 z3="1.946982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.522335"
                                 y3="-0.761749"
                                 z3="0.300049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.054981"
                                 y3="-4.443891"
                                 z3="-1.621746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.373302"
                                 y3="0.020433"
                                 z3="1.468269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.431945"
                                 y3="-0.281358"
                                 z3="1.701287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.932666"
                                 y3="-0.728514"
                                 z3="0.063247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.687921"
                                 y3="1.186865"
                                 z3="-1.00384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.985361"
                                 y3="0.400286"
                                 z3="-2.445327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.31776"
                                 y3="-2.15688"
                                 z3="-0.144953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.048912"
                                 y3="-1.345453"
                                 z3="-1.751486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.357226"
                                 y3="1.069096"
                                 z3="3.009345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.052345"
                                 y3="0.62792"
                                 z3="2.513578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.468619"
                                 y3="3.17672"
                                 z3="-2.224391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.202985"
                                 y3="-2.009653"
                                 z3="2.49117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.904501"
                                 y3="-1.58182"
                                 z3="2.161492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.496685"
                                 y3="4.685839"
                                 z3="-1.89005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.548564"
                                 y3="-2.463404"
                                 z3="-0.103616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.13187"
                                 y3="-1.799924"
                                 z3="-1.655074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.720061"
                                 y3="5.110439"
                                 z3="-1.004057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.752625"
                                 y3="4.349421"
                                 z3="0.291454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.189735"
                                 y3="-4.275875"
                                 z3="1.706308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.617478"
                                 y3="-1.117295"
                                 z3="-0.890522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.925294"
                                 y3="0.070541"
                                 z3="1.618929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.501015"
                                 y3="-1.839999"
                                 z3="-1.293932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.323796"
                                 y3="-5.912748"
                                 z3="-0.18629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.757114"
                                 y3="-2.753982"
                                 z3="-2.806834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.953281"
                                 y3="0.931934"
                                 z3="2.848709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-8.523386"
                                 y3="-0.992563"
                                 z3="-0.081822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="4.110853"
                                 y3="-5.157849"
                                 z3="-2.451415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-8.257044"
                                 y3="0.396175"
                                 z3="1.996218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                        </bondArray>
                        <formula concise="C28H26N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">396.31179999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H26N2O2/c1-3-7-21(8-4-1)15-29-17-24-12-11-23-13-14-26-25(27(23)28(24)32-20-29)18-30(19-31-26)16-22-9-5-2-6-10-22/h1-14H,15-20H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,31,29,30,27,28,25,26,23,24,17,15,19,20,18,16,10,7,14,13,22,21,11,9,6,12,5,8,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:58OONNC3C3CC3C3CC3C3CCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s1s5;s8;s4s9;s5;s2s6;s1s4;s2s3;s9;s3;s11s15;s4;s11;s12s19;s16;s18;s21;s21;s22;s22;s23;s24;s25;s26;s27s28;s29s30;s7;s7;s10;s10;s13;s13;s14;s14;s15;s16;s16;s17;s18;s18;s19;s20;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">0.1804909 0.0750437 0.0600808</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= 354 354 354 354 354 MxSgAt= 58 MxSgA2= 58.</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 29890 NPrTT= 153378 LenC2= 23482 LenP2D= 69969.</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= 372 RedAO= T EigKep= 2.85D-04 NBF= 372</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</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= 351 351 351 351 351 MxSgAt= 58 MxSgA2= 58.</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">-1340.30589664073</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.45202044125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146123800518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.66072058733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208700146082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.66258862387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001868036536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.69884500699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036256383120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.70043109783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001586090848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.70051723538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086137547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.70056159312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044357743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.70056695638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005363252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.70060401738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037061006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.70059922057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004796809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.70060490374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005683167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.70060505243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000148689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.70060505415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.70060505437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.70060505440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.70060505442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-1340.70060505</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">1.334961125744e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.149332566466e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.459146422488e+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=      438282 IEndB=      438282 NGot=   402653184 MDV=   402370299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402370299 LenY=   402231474</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">-9.59003723e-01 -9.73584864e-01 -5.51492124e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000905979 -0.009581389 0.004469048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013218763 0.005399323 0.002409036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002739430 0.002130918 0.019973481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002794322 -0.010755034 -0.014927927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005202164 -0.005271554 0.001211071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006661602 -0.006139251 -0.001072953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009539676 -0.016728894 -0.009775668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012635201 0.007273445 0.001656333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006840147 0.005210170 -0.003201168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009082752 -0.004042656 0.011968511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003239060 0.016117052 -0.004334442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003151373 0.014218643 -0.002483113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004701062 0.002342074 0.017903391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008366044 -0.005046021 -0.016534646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009358644 -0.008610255 -0.001898249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008967026 0.008735597 -0.006100843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012077515 0.010532241 0.000976266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008934857 -0.001499535 0.010439913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012686933 0.005787074 -0.005751980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007015273 -0.005676683 0.002522578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000990578 0.004689445 0.010531206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007018369 -0.004939204 -0.008030475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000841948 -0.000266013 0.002952298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005261106 0.006778701 -0.003439476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006775774 0.000683013 0.005950616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000056458 -0.001191611 -0.002812311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005789101 -0.008892048 0.003439821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002815777 0.000818763 -0.009361596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000340046 0.003499802 0.009338110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009350971 -0.001008686 -0.006101816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002981215 -0.007879782 -0.006182057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009763997 0.002620051 0.003131480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003593935 -0.002531015 0.001276603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003620126 0.006444898 0.012191348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005416786 -0.002426840 -0.005596497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001330578 -0.003479702 -0.002956856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007456667 -0.001350062 -0.008069801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003541766 -0.002353100 -0.005954675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003000289 -0.003991185 0.005514783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005847059 -0.007048693 0.005706706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004630060 0.001770535 -0.001432618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002978803 -0.000220352 0.000944001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003881961 0.003689620 -0.000094972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000444929 0.004906779 -0.001055729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002124248 0.004482263 -0.002533837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000821026 0.001671888 -0.002567698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000903109 0.003876717 -0.000972438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002770448 0.001613518 0.000889801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001101714 0.000934530 0.005992722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000784864 0.002409399 0.000478738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002697620 0.000098273 0.000347090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001834293 -0.002112974 -0.005551339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003000903 -0.004292096 0.001584555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001321015 -0.000014958 -0.004781793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000620011 0.001647493 0.004472890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004247665 -0.000218625 -0.002892030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001710931 -0.004304730 -0.003460438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004956825 0.001490725 0.001657047</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.019973481</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006241558</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.71758242087</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.71760799492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025574047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.71760790136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000093560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.71760811346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000212101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.71760813204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.71760813565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.71760813572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.71760813576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-1340.71760814</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.333924718796e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.059650653945e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.414915378228e+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=      438282 IEndB=      438282 NGot=   402653184 MDV=   402370299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402370299 LenY=   402231474</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="372">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="372">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                        x3="-8.52338565"
                        y3="-0.99256316"
                        z3="-0.08182248"/>
                  <atom elementType="H"
                        id="a57"
                        x3="4.1108532"
                        y3="-5.1578488"
                        z3="-2.45141498"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-8.25704386"
                        y3="0.39617483"
                        z3="1.99621758"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">396.31179999999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C28H26N2O2/c1-3-7-21(8-4-1)15-29-17-24-12-11-23-13-14-26-25(27(23)28(24)32-20-29)18-30(19-31-26)16-22-9-5-2-6-10-22/h1-14H,15-20H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,31,29,30,27,28,25,26,23,24,17,15,19,20,18,16,10,7,14,13,22,21,11,9,6,12,5,8,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:58OONNC3C3CC3C3CC3C3CCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s1s5;s8;s4s9;s5;s2s6;s1s4;s2s3;s9;s3;s11s15;s4;s11;s12s19;s16;s18;s21;s21;s22;s22;s23;s24;s25;s26;s27s28;s29s30;s7;s7;s10;s10;s13;s13;s14;s14;s15;s16;s16;s17;s18;s18;s19;s20;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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259167</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C28H26N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.35813"
                        y3="-0.32527"
                        z3="-0.06615"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.13501"
                        y3="2.0812"
                        z3="1.35718"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.55318"
                        y3="-0.23705"
                        z3="1.30704"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.69264"
                        y3="-0.61431"
                        z3="-0.56431"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.74789"
                        y3="1.84342"
                        z3="-0.29418"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.93981"
                        y3="1.40859"
                        z3="0.40625"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.15177"
                        y3="-0.02971"
                        z3="0.88488"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.41111"
                        y3="1.0086"
                        z3="-0.53746"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.55848"
                        y3="1.48173"
                        z3="-1.20056"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.80709"
                        y3="0.62116"
                        z3="-1.35993"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.67803"
                        y3="3.20265"
                        z3="-0.8055"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.96585"
                        y3="2.35492"
                        z3="0.61735"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.37377"
                        y3="-1.20243"
                        z3="-0.69058"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.03447"
                        y3="0.83631"
                        z3="2.14934"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.57344"
                        y3="2.81756"
                        z3="-1.7024"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.89333"
                        y3="-1.61143"
                        z3="1.70592"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.48179"
                        y3="3.65741"
                        z3="-1.51239"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.84921"
                        y3="-1.52269"
                        z3="-0.60871"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.78308"
                        y3="4.09277"
                        z3="-0.6027"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.90502"
                        y3="3.68429"
                        z3="0.10259"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.91202"
                        y3="-2.59029"
                        z3="0.53004"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.07966"
                        y3="-0.95059"
                        z3="0.09766"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.5399"
                        y3="-3.94337"
                        z3="0.72036"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.34895"
                        y3="-2.17061"
                        z3="-0.75091"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.93674"
                        y3="-0.16265"
                        z3="1.26677"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.37992"
                        y3="-1.24039"
                        z3="-0.38237"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.61376"
                        y3="-4.86797"
                        z3="-0.34713"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.41889"
                        y3="-3.09059"
                        z3="-1.82001"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.07579"
                        y3="0.32102"
                        z3="1.94698"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.52233"
                        y3="-0.76175"
                        z3="0.30005"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.05498"
                        y3="-4.44389"
                        z3="-1.62175"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-7.3733"
                        y3="0.02043"
                        z3="1.46827"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.43195"
                        y3="-0.28136"
                        z3="1.70129"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.93267"
                        y3="-0.72851"
                        z3="0.06325"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.68792"
                        y3="1.18687"
                        z3="-1.00384"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.98536"
                        y3="0.40029"
                        z3="-2.44533"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.31776"
                        y3="-2.15688"
                        z3="-0.14495"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.04891"
                        y3="-1.34545"
                        z3="-1.75149"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.35723"
                        y3="1.0691"
                        z3="3.00935"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.05234"
                        y3="0.62792"
                        z3="2.51358"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.46862"
                        y3="3.17672"
                        z3="-2.22439"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.20298"
                        y3="-2.00965"
                        z3="2.49117"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.9045"
                        y3="-1.58182"
                        z3="2.16149"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.49669"
                        y3="4.68584"
                        z3="-1.89005"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.54856"
                        y3="-2.4634"
                        z3="-0.10362"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.13187"
                        y3="-1.79992"
                        z3="-1.65507"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.72006"
                        y3="5.11044"
                        z3="-1.00406"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.75263"
                        y3="4.34942"
                        z3="0.29145"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.18974"
                        y3="-4.27588"
                        z3="1.70631"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.61748"
                        y3="-1.11729"
                        z3="-0.89052"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.92529"
                        y3="0.07054"
                        z3="1.61893"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.50102"
                        y3="-1.8400"
                        z3="-1.29393"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.3238"
                        y3="-5.91275"
                        z3="-0.18629"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.75711"
                        y3="-2.75398"
                        z3="-2.80683"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.95328"
                        y3="0.93193"
                        z3="2.84871"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-8.52339"
                        y3="-0.99256"
                        z3="-0.08182"/>
                  <atom elementType="H"
                        id="a57"
                        x3="4.11085"
                        y3="-5.15785"
                        z3="-2.45142"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-8.25704"
                        y3="0.39618"
                        z3="1.99622"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
               </bondArray>
               <formula concise="C28H26N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">396.31179999999966</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/C28H26N2O2/c1-3-7-21(8-4-1)15-29-17-24-12-11-23-13-14-26-25(27(23)28(24)32-20-29)18-30(19-31-26)16-22-9-5-2-6-10-22/h1-14H,15-20H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,31,29,30,27,28,25,26,23,24,17,15,19,20,18,16,10,7,14,13,22,21,11,9,6,12,5,8,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:58OONNC3C3CC3C3CC3C3CCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s1s5;s8;s4s9;s5;s2s6;s1s4;s2s3;s9;s3;s11s15;s4;s11;s12s19;s16;s18;s21;s21;s22;s22;s23;s24;s25;s26;s27s28;s29s30;s7;s7;s10;s10;s13;s13;s14;s14;s15;s16;s16;s17;s18;s18;s19;s20;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-17330.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=000259167-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">000259167</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000340 0.000061 0.077369 0.022768</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">-1.363441e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2970.0929801343</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">872</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">112</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">112</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">C28H26N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.339549"
                                 y3="-0.308525"
                                 z3="-0.077486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.905592"
                                 y3="2.542043"
                                 z3="1.285722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.556038"
                                 y3="0.177232"
                                 z3="1.256765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.638318"
                                 y3="-0.831223"
                                 z3="-0.550854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.543892"
                                 y3="1.957267"
                                 z3="-0.330809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.77936"
                                 y3="1.648021"
                                 z3="0.360816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.137204"
                                 y3="0.241489"
                                 z3="0.846955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.528787"
                                 y3="1.009897"
                                 z3="-0.557159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.723374"
                                 y3="1.361959"
                                 z3="-1.212156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.881905"
                                 y3="0.380723"
                                 z3="-1.353548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.334986"
                                 y3="3.298957"
                                 z3="-0.850491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.708394"
                                 y3="2.69293"
                                 z3="0.555544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.268841"
                                 y3="-1.286733"
                                 z3="-0.686084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.936153"
                                 y3="1.299388"
                                 z3="2.087124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.875248"
                                 y3="2.685875"
                                 z3="-1.722736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.034379"
                                 y3="-1.153598"
                                 z3="1.661475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.870568"
                                 y3="3.631174"
                                 z3="-1.549028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.699486"
                                 y3="-1.850042"
                                 z3="-0.577862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.348132"
                                 y3="4.295706"
                                 z3="-0.664462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.511397"
                                 y3="4.005772"
                                 z3="0.032529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.13936"
                                 y3="-2.134726"
                                 z3="0.492038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.974139"
                                 y3="-1.397296"
                                 z3="0.136663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.904963"
                                 y3="-3.516523"
                                 z3="0.69502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.520892"
                                 y3="-1.683594"
                                 z3="-0.7959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.899441"
                                 y3="-0.590183"
                                 z3="1.29903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.243556"
                                 y3="-1.818148"
                                 z3="-0.328682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.060441"
                                 y3="-4.437362"
                                 z3="-0.366939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.671998"
                                 y3="-2.60023"
                                 z3="-1.859459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.074619"
                                 y3="-0.216582"
                                 z3="1.987101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.421565"
                                 y3="-1.449859"
                                 z3="0.361666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.445864"
                                 y3="-3.981382"
                                 z3="-1.648611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.340226"
                                 y3="-0.647882"
                                 z3="1.52312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.453308"
                                 y3="-0.074013"
                                 z3="1.672025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.981018"
                                 y3="-0.481827"
                                 z3="0.032191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.81122"
                                 y3="0.859076"
                                 z3="-0.992653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.047239"
                                 y3="0.135014"
                                 z3="-2.435653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.113533"
                                 y3="-2.22675"
                                 z3="-0.134661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.941039"
                                 y3="-1.404942"
                                 z3="-1.749133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.246998"
                                 y3="1.470473"
                                 z3="2.952138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.972939"
                                 y3="1.195649"
                                 z3="2.442776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.806327"
                                 y3="2.950587"
                                 z3="-2.23834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.394063"
                                 y3="-1.612268"
                                 z3="2.456081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.041718"
                                 y3="-1.020485"
                                 z3="2.106927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.990778"
                                 y3="4.650156"
                                 z3="-1.933393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.302489"
                                 y3="-2.752461"
                                 z3="-0.069462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.962748"
                                 y3="-2.161877"
                                 z3="-1.61954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.180894"
                                 y3="5.299032"
                                 z3="-1.071978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.290559"
                                 y3="4.753029"
                                 z3="0.208649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.598442"
                                 y3="-3.874566"
                                 z3="1.686548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.682387"
                                 y3="-0.609949"
                                 z3="-0.94517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.91295"
                                 y3="-0.255259"
                                 z3="1.639713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.312874"
                                 y3="-2.433728"
                                 z3="-1.234986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.876959"
                                 y3="-5.504475"
                                 z3="-0.19629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.966217"
                                 y3="-2.239301"
                                 z3="-2.851776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.00511"
                                 y3="0.410315"
                                 z3="2.883484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-8.398222"
                                 y3="-1.781621"
                                 z3="-0.008846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="4.564719"
                                 y3="-4.692592"
                                 z3="-2.473998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-8.252042"
                                 y3="-0.357535"
                                 z3="2.057163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                        </bondArray>
                        <formula concise="C28H26N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">396.31179999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H26N2O2/c1-3-7-21(8-4-1)15-29-17-24-12-11-23-13-14-26-25(27(23)28(24)32-20-29)18-30(19-31-26)16-22-9-5-2-6-10-22/h1-14H,15-20H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,31,29,30,27,28,25,26,23,24,17,15,19,20,18,16,10,7,14,13,22,21,11,9,6,12,5,8,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:58OONNC3C3CC3C3CC3C3CCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s1s5;s8;s4s9;s5;s2s6;s1s4;s2s3;s9;s3;s11s15;s4;s11;s12s19;s16;s18;s21;s21;s22;s22;s23;s24;s25;s26;s27s28;s29s30;s7;s7;s10;s10;s13;s13;s14;s14;s15;s16;s16;s17;s18;s18;s19;s20;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">0.1804909 0.0750437 0.0600808</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= 29890 NPrTT= 153378 LenC2= 23482 LenP2D= 69969.</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= 372 RedAO= T EigKep= 2.85D-04 NBF= 372</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</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= 351 351 351 351 351 MxSgAt= 58 MxSgA2= 58.</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">-1340.34491017975</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.47650437559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131594195846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.66572880435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.189224428757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.27404898262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.391679821729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.67130871133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.397259728705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.71699315864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045684447312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.71738408930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000390930663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.71744117039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057081088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.71744384845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002678056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.71756812342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124274979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.71759675883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028635409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.71759463723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002121606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.71759708111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002443887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.71759710827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.71759711018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.71759711031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1340.71759711040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</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">-1340.71759711</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">1.333924847379e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.059650985744e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.414915561120e+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=      438898 IEndB=      438898 NGot=   402653184 MDV=   402369683</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402369683 LenY=   402230858</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=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 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=11111111</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= 402652228 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 640000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 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 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 2.91D-14 1.00D-09 XBig12= 7.49D+02 1.33D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 2.91D-14 1.00D-09 XBig12= 2.40D+02 3.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 2.91D-14 1.00D-09 XBig12= 1.06D+00 5.43D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 2.91D-14 1.00D-09 XBig12= 5.81D-04 1.13D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 4 Test12= 2.91D-14 1.00D-09 XBig12= 1.03D-07 2.35D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 2.91D-14 1.00D-09 XBig12= 1.06D-11 2.21D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.91D-14 1.00D-09 XBig12= 4.81D-15 3.81D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 831 with 177 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 322.43 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">376.390 22.845 335.914 29.848 8.397 254.971</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">662.681 65.631 635.536 94.325 15.157 509.637</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">PT17603.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T11:05:01.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-18.78519 -18.77905 -14.00557 -13.99644 -9.98063 -9.97245 -9.95894 -9.95353 -9.94034 -9.93379 -9.93330 -9.91827 -9.91816 -9.91616 -9.91189 -9.91138 -9.91049 -9.90852 -9.90824 -9.90711 -9.90669 -9.90627 -9.90467 -9.90305 -9.90292 -9.90236 -9.90098 -9.89958 -9.89930 -9.89749 -9.89627 -9.89489 -0.96952 -0.96396 -0.85638 -0.84715 -0.78899 -0.77676 -0.77224 -0.74839 -0.70969 -0.70434 -0.69622 -0.68043 -0.67396 -0.66984 -0.66905 -0.63953 -0.63272 -0.62357 -0.60799 -0.58417 -0.57192 -0.54866 -0.54681 -0.54199 -0.53137 -0.52339 -0.51348 -0.50000 -0.47625 -0.47340 -0.46420 -0.45836 -0.45452 -0.44704 -0.44408 -0.43629 -0.42223 -0.41553 -0.40958 -0.40539 -0.40476 -0.39978 -0.39434 -0.39153 -0.38420 -0.37678 -0.37409 -0.37008 -0.36984 -0.36640 -0.36426 -0.36259 -0.36008 -0.35767 -0.35462 -0.34682 -0.33876 -0.32943 -0.31823 -0.31381 -0.31160 -0.30973 -0.30650 -0.30179 -0.29890 -0.29759 -0.29438 -0.28559 -0.28182 -0.26506 -0.24754 -0.22672 -0.22467 -0.22253 -0.22170 -0.21650 -0.19525 -0.18077 -0.17434 -0.16466</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="260">-0.05491 -0.03990 -0.03922 -0.03548 -0.03493 -0.03291 0.00370 0.04541 0.05445 0.06534 0.07285 0.07907 0.08791 0.08948 0.09564 0.09697 0.10201 0.10425 0.10838 0.11344 0.11630 0.12006 0.12296 0.12989 0.13351 0.13379 0.13477 0.13891 0.14090 0.14417 0.14509 0.15129 0.15173 0.15557 0.15858 0.16089 0.16480 0.16808 0.16931 0.17392 0.17537 0.17647 0.17969 0.18587 0.19847 0.20210 0.20441 0.20949 0.21450 0.21841 0.22149 0.22353 0.22810 0.23403 0.23703 0.23802 0.24430 0.25198 0.25767 0.26450 0.26493 0.26619 0.27165 0.27736 0.28019 0.28333 0.28470 0.28693 0.28920 0.29794 0.30085 0.30374 0.30758 0.31049 0.31816 0.32190 0.32594 0.33051 0.33556 0.34042 0.34367 0.34530 0.34769 0.35441 0.35558 0.35834 0.36150 0.36402 0.36615 0.37056 0.37266 0.37469 0.37514 0.37989 0.38389 0.38880 0.39270 0.39416 0.39577 0.39832 0.40183 0.40432 0.40716 0.40894 0.41123 0.41211 0.41475 0.41895 0.42324 0.42600 0.42917 0.43556 0.43740 0.44099 0.44647 0.44785 0.45497 0.45553 0.46304 0.46892 0.47508 0.49130 0.49329 0.49888 0.50370 0.51566 0.51863 0.52422 0.53283 0.53872 0.54536 0.55334 0.56175 0.57984 0.58816 0.58892 0.60914 0.61140 0.61750 0.62015 0.63007 0.63073 0.63477 0.64703 0.65213 0.65493 0.66914 0.67386 0.68474 0.69129 0.70619 0.71465 0.71971 0.72828 0.73790 0.74075 0.74972 0.77007 0.77957 0.79770 0.80662 0.82607 0.84211 0.85244 0.86309 0.87174 0.87952 0.90177 0.90548 0.90819 0.91193 0.92097 0.92271 0.92971 0.93202 0.94060 0.95438 0.95894 0.96987 0.97902 0.98540 0.99203 0.99623 0.99876 1.00591 1.01281 1.02353 1.03794 1.04801 1.05019 1.06302 1.06763 1.07018 1.08020 1.10197 1.11066 1.12694 1.13287 1.13629 1.14126 1.15252 1.15996 1.16992 1.18342 1.19022 1.20275 1.22041 1.22692 1.23963 1.26195 1.26479 1.27053 1.27160 1.31150 1.33023 1.33428 1.35335 1.37694 1.42220 1.45524 1.47849 1.49057 1.49492 1.52920 1.53809 1.57469 1.80752 1.83199 22.29769 22.32163 22.33527 22.49941 22.50825 22.52478 22.53539 22.54021 22.55660 22.56083 22.58964 22.59512 22.61011 22.61747 22.62524 22.65022 22.65283 22.66444 22.67204 22.68639 22.68878 22.70716 22.73527 22.76913 22.77690 22.78096 22.79367 22.81580 31.52513 31.54786 41.57602 41.58176</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="58">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">O O N N C C C C C C C C C C C C C C C C C C C C C C C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.269691 -0.246096 -0.133352 -0.117692 0.072127 0.148940 -0.418042 -0.012076 0.320226 -0.487950 0.498359 0.137221 -0.292895 -0.304693 -0.414172 -0.498956 -0.502261 -0.492950 -0.461196 -0.393705 0.457347 0.455967 -0.445895 -0.368041 -0.370920 -0.446221 -0.221747 -0.231734 -0.229686 -0.219056 -0.246024 -0.243866 0.222375 0.273082 0.255595 0.206245 0.225685 0.201901 0.196784 0.224133 0.232145 0.200861 0.219820 0.239014 0.220575 0.200970 0.242363 0.252364 0.229962 0.273724 0.272780 0.230716 0.223595 0.226171 0.227378 0.225379 0.226675 0.228440</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">O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.269691 -0.246096 -0.133352 -0.117692 0.072127 0.148940 0.077415 -0.012076 0.320226 -0.026111 0.498359 0.137221 0.134690 0.116224 -0.182027 -0.078275 -0.263248 -0.071405 -0.218832 -0.141341 0.457347 0.455967 -0.215932 -0.094318 -0.098140 -0.215505 0.001848 -0.005563 -0.002308 0.006323 -0.019350 -0.015427</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">-9.19298777e-01 -1.04800680e+00 -1.03507046e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.76390006e+02 2.28448875e+01 3.35914125e+02 2.98479182e+01 8.39707043e+00 2.54971294e+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">-4.8772 -2.1381 -0.0005 -0.0003 0.0004 6.3688 10.6288 12.6386 23.3705</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="168">10.3247 12.4876 23.3555 30.9915 35.0235 39.5857 60.9603 77.7229 97.0318 109.3931 132.1420 144.2568 162.5532 192.8979 194.4073 196.5930 240.3414 254.6003 278.4997 282.0234 285.6350 311.1872 323.3360 334.6804 350.6921 376.2915 392.5406 406.8970 407.0891 423.7266 447.9775 467.9717 473.5697 486.1042 499.0345 511.6055 539.3068 555.5563 581.2850 587.5910 595.7139 611.7509 615.7859 617.3595 635.2366 677.9805 681.0676 705.9024 706.3626 719.3281 746.8231 747.4386 771.8570 786.0585 793.2531 800.5402 801.4295 809.0804 845.9152 860.7296 862.1527 871.1387 879.8291 912.1221 914.4279 915.3190 943.5985 946.8000 966.9828 969.4618 975.4434 981.9252 983.8057 984.8555 989.7349 990.0365 992.6709 1001.5667 1005.0701 1012.4690 1024.2882 1024.5245 1034.0786 1056.0928 1071.5125 1079.6663 1082.1956 1116.3379 1142.2957 1148.0011 1161.2227 1169.6932 1169.8177 1170.5442 1179.7468 1179.7964 1196.0993 1196.7182 1197.9581 1202.3327 1209.9263 1213.1280 1222.4559 1226.8661 1243.7810 1256.4326 1268.0878 1292.4947 1295.5619 1302.2426 1307.3343 1328.1228 1342.1908 1350.8976 1363.5051 1370.9809 1379.5538 1381.1392 1393.0150 1395.4025 1399.9569 1403.3158 1429.3276 1441.6091 1441.7517 1450.4403 1457.7534 1458.7943 1459.4374 1469.6649 1477.8800 1479.9692 1482.8004 1483.1397 1525.0811 1574.7487 1595.5236 1595.8098 1614.3076 1614.3778 1616.4490 1626.9211 2827.4105 2854.8316 2858.8531 2865.8616 2871.0573 2879.7341 2986.5558 2987.8013 3019.6467 3074.6893 3087.9320 3090.9476 3110.0842 3111.6610 3117.9100 3123.1174 3124.2383 3133.1246 3135.3228 3136.0554 3144.8982 3146.8569 3146.9049 3161.1101 3162.4133 3169.6073</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="168">5.4548 5.4745 4.9024 5.2567 4.0730 3.7254 5.3767 5.7427 4.5245 4.1853 2.9787 3.4673 4.3853 4.2805 3.8323 3.7566 3.9430 4.1507 3.4044 3.6036 2.9946 3.6633 2.3923 2.5727 3.9902 2.9598 4.1349 2.8958 2.8637 4.5198 3.7646 3.2471 3.6313 4.5134 4.9475 6.4447 6.0347 4.7186 4.7433 4.7422 4.4373 5.3696 6.3486 6.2927 5.3617 4.5415 5.3192 2.2694 2.1678 4.5051 1.5469 1.5575 2.6965 4.5130 1.6906 4.0242 4.3008 4.9339 1.6342 1.2530 1.2610 4.1361 4.4980 2.1814 1.4970 2.0199 1.5989 3.5216 1.6672 1.7254 1.9114 1.6668 1.4654 1.3989 4.8349 5.8539 1.7890 1.5460 1.3848 2.6104 2.1911 2.1754 2.4180 2.0032 2.3967 1.5792 1.8258 2.9660 2.0551 2.1028 1.3824 1.0645 1.2780 1.1881 1.1279 1.1240 1.5026 1.8546 1.2514 1.3861 2.4400 1.7852 1.7821 2.0422 2.3631 1.6234 1.8463 1.5413 1.5600 1.5240 1.5008 1.8134 1.3469 1.8650 1.8503 1.9747 2.3354 2.5809 2.8993 2.1032 3.1121 3.5392 2.3354 2.0584 2.0759 2.5360 1.1848 1.1353 1.1988 1.1568 1.2484 1.3182 1.8373 1.7392 4.4614 8.3936 6.1609 6.1539 6.1065 6.0841 6.6711 7.4786 1.0715 1.0695 1.0696 1.0715 1.0708 1.0716 1.0870 1.0872 1.0856 1.0861 1.0924 1.0924 1.0871 1.0874 1.0867 1.0862 1.0860 1.0890 1.0913 1.0911 1.0974 1.0954 1.0958 1.1014 1.1014 1.0965</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="168">0.0003 0.0005 0.0016 0.0030 0.0029 0.0034 0.0118 0.0204 0.0251 0.0295 0.0306 0.0425 0.0683 0.0938 0.0853 0.0855 0.1342 0.1585 0.1556 0.1689 0.1439 0.2090 0.1474 0.1698 0.2891 0.2469 0.3754 0.2825 0.2796 0.4781 0.4451 0.4190 0.4798 0.6284 0.7259 0.9939 1.0341 0.8581 0.9443 0.9647 0.9278 1.1840 1.4184 1.4131 1.2747 1.2299 1.4537 0.6663 0.6373 1.3734 0.5083 0.5126 0.9465 1.6430 0.6268 1.5195 1.6275 1.9029 0.6890 0.5469 0.5522 1.8493 2.0515 1.0693 0.7375 0.9971 0.8388 1.8600 0.9185 0.9555 1.0715 0.9469 0.8356 0.7995 2.7904 3.3806 1.0387 0.9137 0.8242 1.5766 1.3544 1.3453 1.5234 1.3164 1.6213 1.0846 1.2598 2.1778 1.5799 1.6328 1.0983 0.8581 1.0305 0.9591 0.9249 0.9218 1.2665 1.5649 1.0581 1.1806 2.1045 1.5479 1.5691 1.8111 2.1539 1.5099 1.7493 1.5170 1.5427 1.5228 1.5113 1.8846 1.4296 2.0053 2.0267 2.1868 2.6187 2.9006 3.3148 2.4129 3.5936 4.1065 2.8111 2.5204 2.5424 3.1433 1.4835 1.4234 1.5044 1.4721 1.6065 1.7012 2.3801 2.2540 6.1138 12.2636 9.2406 9.2334 9.3759 9.3424 10.2701 11.6628 5.0470 5.1354 5.1505 5.1849 5.2006 5.2358 5.7124 5.7182 5.8324 6.0494 6.1374 6.1493 6.1955 6.2031 6.2241 6.2419 6.2457 6.2985 6.3208 6.3224 6.3949 6.3914 6.3936 6.4842 6.4900 6.4905</array>
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      </module>
   </module>
</module>
