<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250793</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-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">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.34046"
                        y3="2.34806"
                        z3="1.00778"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.03451"
                        y3="0.17835"
                        z3="0.79746"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.94028"
                        y3="-0.95131"
                        z3="1.07152"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.65018"
                        y3="0.27727"
                        z3="-0.20775"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.7246"
                        y3="-0.79175"
                        z3="0.4170"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.46155"
                        y3="-0.37812"
                        z3="-1.33385"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.15977"
                        y3="0.07506"
                        z3="-0.06519"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.27076"
                        y3="-0.60615"
                        z3="-0.11664"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.77236"
                        y3="0.85148"
                        z3="0.08376"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.15167"
                        y3="1.70783"
                        z3="-0.26694"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.28942"
                        y3="-2.1511"
                        z3="-0.11525"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.08416"
                        y3="-1.85131"
                        z3="-1.40549"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.6717"
                        y3="0.93699"
                        z3="-0.43231"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.68005"
                        y3="1.82506"
                        z3="-0.68349"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.61338"
                        y3="-0.02001"
                        z3="0.36536"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.30968"
                        y3="-1.64221"
                        z3="0.50698"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.79958"
                        y3="-0.71414"
                        z3="1.94593"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.15962"
                        y3="-1.46294"
                        z3="0.09206"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.00069"
                        y3="0.41518"
                        z3="-0.22074"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.39126"
                        y3="2.29812"
                        z3="-0.38641"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.89584"
                        y3="1.94922"
                        z3="-0.39334"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.62924"
                        y3="0.24384"
                        z3="1.87702"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.47918"
                        y3="-0.33532"
                        z3="-1.48691"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.76615"
                        y3="-1.06199"
                        z3="-1.09558"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.03623"
                        y3="-0.65932"
                        z3="0.33646"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.66616"
                        y3="0.1172"
                        z3="-2.27846"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.54691"
                        y3="-0.65752"
                        z3="0.63726"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.80456"
                        y3="0.95116"
                        z3="-0.08903"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.30481"
                        y3="-0.79601"
                        z3="-1.21975"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.79822"
                        y3="1.11149"
                        z3="1.16746"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.79398"
                        y3="2.33774"
                        z3="-0.92889"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.4861"
                        y3="-2.88217"
                        z3="-0.29922"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.94874"
                        y3="-2.61322"
                        z3="0.63875"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.9778"
                        y3="-2.49282"
                        z3="-1.48622"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.4707"
                        y3="-2.04772"
                        z3="-2.30193"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.66331"
                        y3="0.60302"
                        z3="-1.50195"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.59378"
                        y3="1.65765"
                        z3="-1.77327"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.34667"
                        y3="2.86698"
                        z3="-0.50323"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.37921"
                        y3="-1.59469"
                        z3="1.61397"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.6455"
                        y3="-2.66108"
                        z3="0.22863"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.12487"
                        y3="-1.43126"
                        z3="2.42682"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.81383"
                        y3="-0.91865"
                        z3="2.3087"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.5286"
                        y3="0.29071"
                        z3="2.30323"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.28718"
                        y3="-1.71472"
                        z3="-0.97937"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.79485"
                        y3="-2.17668"
                        z3="0.64978"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.1172"
                        y3="2.93315"
                        z3="-1.24289"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.12013"
                        y3="2.86604"
                        z3="0.52024"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.42648"
                        y3="2.44649"
                        z3="0.44198"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.3903"
                        y3="2.29708"
                        z3="-1.31268"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.42299"
                        y3="-0.3423"
                        z3="2.3627"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.67845"
                        y3="-0.02035"
                        z3="2.34995"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.83643"
                        y3="1.29448"
                        z3="2.10845"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.98483"
                        y3="1.78129"
                        z3="1.73185"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.7073"
                        y3="-1.04236"
                        z3="-1.84878"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-3.65186"
                        y3="0.36597"
                        z3="-2.32269"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.67388"
                        y3="-2.1622"
                        z3="-1.17354"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.62277"
                        y3="-0.78767"
                        z3="-1.74062"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a53" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a24 a56" order="S"/>
               </bondArray>
               <formula concise="C22H32O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</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/C22H32O3/c1-19-8-4-16-14(15(19)5-9-21(19)10-6-18(24)25-21)11-17(23)22-12-13(22)3-7-20(16,22)2/h13-17,23H,3-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,12,16,20,24,11,18,21,23,14,7,6,9,13,8,10,25,15,5,19,4,1,3,2/CRV:18.3,24.1/rA:57OOO1CCCCCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4s6;s5;s8;s1s4;s5;s6s11;s9;s9s10;s13;s8;s5;s15s16;s2s15;s13;s19s20;s15;s19;s23;s2s3s24;s6;s7;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s20;s20;s21;s21;s22;s22;s22;s1;s23;s23;s24;s24;/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-24215.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=000250793.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000250793</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">10 53 19 25 25 5 6 7 10 8 11 17 7 12 26 27 28 9 16 29 13 14 30 14 31 12 32 33 34 35 15 20 36 37 38 18 19 22 18 39 40 41 42 43 44 45 21 23 21 46 47 48 49 50 51 52 24 54 55 25 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.4389 0.9859 1.4702 1.3848 1.2012 1.5459 1.5349 1.5297 1.5161 1.5598 1.5653 1.5327 1.5174 1.5224 1.086 1.0863 1.0881 1.5535 1.5447 1.1198 1.5359 1.5364 1.1148 1.5339 1.1169 1.5447 1.1017 1.1031 1.103 1.1039 1.5617 1.5403 1.1206 1.1059 1.1087 1.5371 1.5677 1.5346 1.5372 1.1102 1.1083 1.0958 1.0964 1.1004 1.108 1.1064 1.5473 1.5477 1.5445 1.1009 1.1037 1.1075 1.1003 1.0998 1.0943 1.0956 1.5289 1.1076 1.1046 1.5119 1.1068 1.1069</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="128">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 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">10 19 5 5 5 6 7 4 4 4 8 8 11 4 4 7 7 12 4 4 6 6 27 5 5 5 9 9 16 8 8 8 13 13 14 1 1 1 4 4 14 5 5 5 12 12 32 6 6 6 11 11 34 9 9 9 15 15 20 9 9 9 10 10 37 13 13 13 18 18 19 8 8 8 18 18 39 5 5 5 41 41 42 15 15 15 16 16 44 2 2 2 15 15 21 13 13 13 21 21 46 19 19 19 20 20 48 15 15 15 50 50 51 19 19 19 24 24 54 23 23 23 25 25 56 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 2 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">53 25 6 7 10 10 10 8 11 17 11 17 17 12 26 12 26 26 27 28 27 28 28 9 16 29 16 29 29 13 14 30 14 30 30 4 14 31 14 31 31 12 32 33 32 33 33 11 34 35 34 35 35 15 20 36 20 36 36 10 37 38 37 38 38 18 19 22 19 22 22 18 39 40 39 40 40 41 42 43 42 43 43 16 44 45 44 45 45 15 21 23 21 23 23 21 46 47 46 47 47 20 48 49 48 49 49 50 51 52 51 52 52 24 54 55 54 55 55 25 56 57 56 57 57 3 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="128">110.3353 112.058 108.5249 117.5016 118.1265 123.2349 116.9267 109.7256 104.3045 109.8054 108.8649 112.3865 111.4388 108.4617 122.8856 116.258 120.2855 116.5567 120.0738 118.446 120.215 119.6603 110.2419 111.5034 111.2231 106.7682 112.1887 107.2123 107.6314 108.0918 109.9152 109.6836 110.6343 109.6009 108.903 110.0055 109.4174 101.4576 113.4639 111.4818 110.3448 107.5249 111.7133 110.3082 111.3743 110.1651 105.7826 106.0224 111.4319 110.3737 111.4128 110.9683 106.6985 111.1737 118.5815 107.2834 104.1584 108.0251 107.1754 112.505 110.4924 109.6742 109.321 108.4301 106.2013 107.8445 99.9357 113.8293 117.0892 109.8522 108.1437 114.0479 109.5654 109.0679 108.9054 109.21 105.711 111.9938 111.4604 110.9832 107.5966 107.6675 106.9002 110.0991 110.5651 110.2726 110.1539 109.7241 105.9484 108.5808 106.5353 105.727 104.8905 116.4131 114.2336 104.7926 111.7316 111.3733 111.674 111.0533 106.3278 106.8262 109.1813 112.0983 111.2184 111.7212 105.8378 110.5392 112.0388 112.0193 107.913 106.3386 107.7301 106.3394 111.1861 111.0676 111.5223 111.3354 105.4871 105.4395 112.5978 112.6133 110.2643 110.3481 105.654 119.1929 110.3165 130.4906</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="224">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 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="224">53 53 53 25 25 25 19 19 6 6 6 7 7 7 10 10 10 5 5 10 10 5 5 10 10 5 5 5 6 6 6 7 7 7 4 4 4 11 11 11 17 17 17 4 4 4 8 8 8 17 17 17 4 4 4 8 8 8 11 11 11 12 12 26 26 4 4 4 7 7 7 26 26 26 5 5 5 16 16 16 29 29 29 5 5 5 9 9 9 29 29 29 8 8 8 14 14 14 30 30 30 8 8 8 13 13 13 30 30 30 1 1 1 4 4 4 31 31 31 5 5 5 32 32 32 33 33 33 9 9 9 20 20 20 36 36 36 9 9 9 15 15 15 36 36 36 13 13 13 19 19 19 22 22 22 13 13 13 18 18 18 22 22 22 13 13 13 18 18 18 19 19 19 8 8 8 39 39 39 40 40 40 2 2 2 15 15 15 23 23 23 2 2 2 15 15 15 21 21 21 13 13 13 46 46 46 47 47 47 19 19 19 54 54 54 55 55 55 23 23 56 56 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="224">1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="224">10 10 10 19 19 19 25 25 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="224">4 14 31 15 21 23 3 24 8 11 17 8 11 17 8 11 17 12 26 12 26 27 28 27 28 1 14 31 1 14 31 1 14 31 9 16 29 9 16 29 9 16 29 12 32 33 12 32 33 12 32 33 41 42 43 41 42 43 41 42 43 27 28 27 28 11 34 35 11 34 35 11 34 35 13 14 30 13 14 30 13 14 30 18 39 40 18 39 40 18 39 40 15 20 36 15 20 36 15 20 36 10 37 38 10 37 38 10 37 38 9 37 38 9 37 38 9 37 38 6 34 35 6 34 35 6 34 35 18 19 22 18 19 22 18 19 22 21 46 47 21 46 47 21 46 47 16 44 45 16 44 45 16 44 45 2 21 23 2 21 23 2 21 23 50 51 52 50 51 52 50 51 52 15 44 45 15 44 45 15 44 45 20 48 49 20 48 49 20 48 49 24 54 55 24 54 55 24 54 55 19 48 49 19 48 49 19 48 49 25 56 57 25 56 57 25 56 57 2 3 2 3 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="224">-49.5704 75.7137 -167.698 -122.8882 124.6169 2.7184 179.1494 -0.813 -101.981 14.5004 134.0214 -166.4105 -49.9291 69.5919 44.5866 161.0681 -79.411 -1.31 139.6896 -145.7956 -4.7959 -13.7121 -153.9231 135.6637 -4.5473 80.7607 -42.1766 -167.4953 -137.8896 99.1732 -26.1456 -68.4192 168.6436 43.3248 -52.8945 -178.9409 63.9059 -166.4659 67.4876 -49.6655 69.5834 -56.4631 -173.6162 -22.4179 -144.9067 97.7362 94.6607 -27.8282 -145.1853 -140.8283 96.6829 -20.6743 177.6954 -61.7002 57.3331 55.2626 175.867 -65.0997 -67.2461 53.3583 172.3916 12.5532 154.9624 -137.3778 5.0315 -12.7279 -134.1125 107.5244 52.4141 -68.9705 172.6664 -156.513 82.1024 -36.2608 -178.5475 60.6106 -59.0961 -53.0344 -173.8764 66.4169 64.9223 -55.9197 -175.6264 176.4034 54.0502 -61.2213 50.7371 -71.616 173.1125 -66.9705 170.6764 55.4049 61.1415 -178.2119 -56.7662 -178.4654 -57.8188 63.6269 -58.362 62.2846 -176.2697 -56.8597 65.6317 -177.6275 -176.1582 -53.6669 63.0739 63.3214 -174.1872 -57.4464 -76.0409 160.81 45.4385 47.2196 -75.9294 168.6991 173.1447 49.9957 -65.3758 21.9664 143.3633 -97.8982 144.6646 -93.9385 24.8 -98.2783 23.1187 141.8571 -64.5979 172.5776 57.5553 166.5854 43.7609 -71.2614 52.8599 -69.9646 175.0131 -157.1984 81.7061 -37.0435 -33.029 -154.1245 87.1259 81.3012 -39.7943 -158.5439 58.1052 -63.8427 179.3217 169.7134 47.7655 -69.0701 -66.4694 171.5827 54.7471 -151.622 -38.039 89.2831 92.3359 -154.0811 -26.7591 -32.3452 81.2377 -151.4402 170.8161 -68.7854 52.4197 -68.145 52.2536 173.4587 60.7427 -178.8587 -57.6536 -53.1577 69.0338 -174.7015 69.5565 -168.2521 -51.9873 -175.4552 -53.2637 63.0011 133.8667 13.4996 -103.4439 18.8502 -101.5169 141.5397 -109.7929 129.84 12.8966 -3.4817 -125.0589 117.799 117.1478 -4.4294 -121.5716 -120.2895 118.1333 0.9912 8.6048 127.6584 -114.3199 129.7384 -111.2081 6.8136 -111.7629 7.2907 125.3124 3.0165 -117.2586 123.4026 124.3789 4.1038 -115.235 -118.0926 121.6323 2.2935 -1.4724 178.5708 120.325 -59.6318 -123.3349 56.7083</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="224">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">342</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">342</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">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 23005 NPrTT= 115102 LenC2= 20358 LenP2D= 64047.</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= 314 RedAO= T EigKep= 7.10D-04 NBF= 314</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314</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 342</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="165">0.00156 0.00278 0.00344 0.00367 0.00402 0.00471 0.00522 0.00598 0.00731 0.00782 0.00815 0.00941 0.01387 0.01469 0.01635 0.01707 0.02083 0.02328 0.02415 0.02597 0.02662 0.02916 0.02973 0.03343 0.03450 0.03509 0.03614 0.03682 0.03924 0.04122 0.04217 0.04281 0.04325 0.04548 0.04663 0.04702 0.04719 0.04754 0.04843 0.04871 0.04986 0.05133 0.05193 0.05248 0.05297 0.05323 0.05352 0.05367 0.05498 0.05515 0.05558 0.05581 0.05600 0.05698 0.05804 0.05931 0.06112 0.06530 0.06853 0.06905 0.06954 0.07024 0.07059 0.07290 0.07317 0.07377 0.07554 0.07985 0.08037 0.08319 0.08426 0.08491 0.08593 0.08835 0.09260 0.09816 0.09854 0.10082 0.10284 0.10882 0.11194 0.11527 0.11880 0.12850 0.13128 0.13749 0.14512 0.14767 0.15807 0.15871 0.15990 0.16004 0.16021 0.16058 0.16105 0.16253 0.16440 0.17548 0.18305 0.18492 0.19560 0.20520 0.20799 0.21844 0.22168 0.22856 0.24034 0.24766 0.25300 0.25343 0.26105 0.26532 0.26833 0.27118 0.27224 0.27474 0.27997 0.28129 0.28296 0.28441 0.28735 0.28822 0.28847 0.29109 0.29256 0.29481 0.29845 0.29973 0.30826 0.31527 0.31619 0.31877 0.32124 0.32610 0.32730 0.32759 0.32831 0.32872 0.32909 0.32978 0.33020 0.33027 0.33091 0.33150 0.33235 0.33269 0.33339 0.33364 0.33422 0.33561 0.33615 0.33681 0.33708 0.33932 0.34098 0.34196 0.34306 0.34436 0.35032 0.35259 0.35260 0.39241 0.46063 0.50196 0.97712</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.84972924D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00086077 0.00000148 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000276 0.00000236 0.00000236</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="414">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 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 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 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 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="414">2.81113 1.87092 2.85330 2.66462 2.34721 2.94653 2.92106 2.90260 2.87581 2.98130 2.97191 2.93325 2.90064 2.89170 2.06994 2.06884 2.06839 2.95683 2.93952 2.10768 2.91663 2.92066 2.10006 2.91298 2.08987 2.94095 2.08642 2.09038 2.09036 2.09250 2.95137 2.93266 2.10842 2.09952 2.08897 2.92709 2.97805 2.93951 2.93384 2.08913 2.09198 2.08865 2.08856 2.09423 2.09608 2.09453 2.94824 2.94905 2.95728 2.08534 2.08997 2.08532 2.08620 2.08467 2.08404 2.08443 2.91352 2.08238 2.08724 2.89642 2.08842 2.08160 1.89957 1.93887 1.88813 2.04368 2.08511 2.10451 2.05007 1.90100 1.79299 1.96395 1.92295 1.95363 1.92284 1.88870 2.10554 2.03750 2.06525 2.07728 2.09513 2.02567 2.07435 2.05336 1.98632 1.97313 1.96896 1.85330 1.94528 1.84186 1.87107 1.89977 1.93334 1.91168 1.93362 1.89560 1.88939 1.96493 1.93828 1.78470 1.94939 1.91076 1.90824 1.86270 1.95542 1.90829 1.96015 1.91908 1.85838 1.82155 1.97079 1.91258 1.95139 1.93480 1.87342 1.98760 2.07714 1.84389 1.81597 1.85944 1.86697 1.97171 1.90162 1.92937 1.89474 1.88784 1.87590 1.89512 1.73841 1.96720 2.05449 1.91508 1.88951 1.97757 1.91677 1.91548 1.90445 1.89449 1.85064 1.94613 1.92431 1.96623 1.87692 1.86098 1.88548 1.93378 1.92103 1.93432 1.89153 1.90810 1.87360 1.93625 1.89563 1.79800 1.80973 2.02711 1.99714 1.81873 1.95679 1.92981 1.95309 1.93906 1.86782 1.86078 1.89795 1.93470 1.94991 1.95434 1.86641 1.91801 1.95139 1.95929 1.88816 1.86637 1.87716 1.82989 1.96118 1.90241 1.97822 1.91348 1.87767 1.81692 1.96645 1.99659 1.88919 1.91525 1.87649 2.13044 1.90564 2.24711 -0.80036 1.40032 -2.84904 -1.84387 2.46110 0.33672 3.08413 -0.05776 -1.71246 0.32649 2.39385 -2.84133 -0.80238 1.26497 0.78666 2.82561 -1.39022 -0.00733 2.47177 -2.49798 -0.01889 -0.21064 -2.71198 2.45448 -0.04687 1.39761 -0.79707 -2.91311 -2.46643 1.62208 -0.49396 -1.25584 2.83268 0.71663 -0.85735 -3.08455 1.15409 -2.81161 1.24438 -0.80016 1.32558 -0.90162 -2.94616 -0.52895 -2.68119 1.54606 1.49429 -0.65796 -2.71390 -2.62497 1.50597 -0.54997 -2.84196 -0.75832 1.34945 1.29353 -2.90601 -0.79824 -0.85254 1.23111 -2.94430 0.23985 2.75292 -2.42553 0.08754 -0.32080 -2.44387 1.75202 0.80885 -1.31422 2.88167 -2.81237 1.34775 -0.73955 3.11981 0.98972 -1.09318 -0.92383 -3.05392 1.14636 1.10154 -1.02855 -3.11146 -3.10625 1.04240 -0.98552 0.93516 -1.19937 3.05590 -1.07224 3.07641 1.04849 1.00457 -3.12656 -1.02996 3.13449 -0.99665 1.09996 -1.07569 1.07636 -3.11022 -0.97896 1.12832 -3.09716 -3.08912 -0.98183 1.07587 1.11731 -3.05860 -1.00089 -1.34623 2.82577 0.79529 0.86305 -1.24814 3.00456 2.98055 0.86936 -1.16112 0.53279 2.66863 -1.52485 2.68209 -1.46526 0.62445 -1.53518 0.60066 2.69037 -1.03281 3.09184 1.09273 2.96205 0.80352 -1.19559 0.99264 -1.16589 3.11819 -2.80245 1.36514 -0.71768 -0.56805 -2.68365 1.51672 1.39594 -0.71966 -2.80248 0.96759 -1.12423 3.08905 2.92323 0.83140 -1.23849 -1.18950 3.00186 0.93197 -2.75995 -0.72808 1.47839 1.48124 -2.77007 -0.56360 -0.70192 1.32995 -2.74676 3.11207 -1.07413 1.03739 -1.05690 1.04008 -3.13158 1.20651 -2.97970 -0.86817 -0.96004 1.14935 -3.09684 1.18134 -2.99246 -0.95547 -3.09250 -0.98311 1.05388 2.45665 0.35169 -1.69535 0.39639 -1.70856 2.52759 -1.82889 2.34934 0.30230 -0.47598 -2.63195 1.57159 1.64411 -0.51186 -2.59150 -2.53016 1.59705 -0.48259 0.10075 2.17204 -2.01799 2.21881 -1.99309 0.10007 -1.97773 0.09355 2.18670 0.44686 -1.59600 2.53693 2.59185 0.54900 -1.60126 -1.59313 2.64720 0.49695 -0.25104 2.89023 1.84477 -1.29715 -2.39535 0.74592</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000059 0.000011 0.009214 0.000861</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">-6.419912e-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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">10 53 19 25 25 5 6 7 10 8 11 17 7 12 26 27 28 9 16 29 13 14 30 14 31 12 32 33 34 35 15 20 36 37 38 18 19 22 18 39 40 41 42 43 44 45 21 23 21 46 47 48 49 50 51 52 24 54 55 25 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.4876 0.9901 1.5098 1.41 1.2421 1.5593 1.5458 1.5359 1.5218 1.5777 1.5727 1.5522 1.5349 1.5302 1.0954 1.0948 1.0945 1.5647 1.5556 1.1153 1.5434 1.5455 1.1113 1.5415 1.1059 1.5563 1.1041 1.1062 1.1062 1.1073 1.5617 1.5519 1.1157 1.111 1.1054 1.549 1.576 1.5555 1.5525 1.1055 1.107 1.1053 1.1052 1.1082 1.1092 1.1084 1.5601 1.5606 1.5649 1.1035 1.106 1.1035 1.104 1.1032 1.1028 1.103 1.5417 1.1019 1.1045 1.5327 1.1051 1.1015</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="128">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 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">10 19 5 5 5 6 7 4 4 4 8 8 11 4 4 7 7 12 4 4 6 6 27 5 5 5 9 9 16 8 8 8 13 13 14 1 1 1 4 4 14 5 5 5 12 12 32 6 6 6 11 11 34 9 9 9 15 15 20 9 9 9 10 10 37 13 13 13 18 18 19 8 8 8 18 18 39 5 5 5 41 41 42 15 15 15 16 16 44 2 2 2 15 15 21 13 13 13 21 21 46 19 19 19 20 20 48 15 15 15 50 50 51 19 19 19 24 24 54 23 23 23 25 25 56 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 2 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">53 25 6 7 10 10 10 8 11 17 11 17 17 12 26 12 26 26 27 28 27 28 28 9 16 29 16 29 29 13 14 30 14 30 30 4 14 31 14 31 31 12 32 33 32 33 33 11 34 35 34 35 35 15 20 36 20 36 36 10 37 38 37 38 38 18 19 22 19 22 22 18 39 40 39 40 40 41 42 43 42 43 43 16 44 45 44 45 45 15 21 23 21 23 23 21 46 47 46 47 47 20 48 49 48 49 49 50 51 52 51 52 52 24 54 55 54 55 55 25 56 57 56 57 57 3 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="128">108.8339 111.0895 108.1779 117.0939 119.4648 120.5898 117.4609 108.9204 102.7338 112.5185 110.177 111.9381 110.1701 108.2203 120.6418 116.739 118.3272 119.0184 120.0507 116.0613 118.8634 117.6409 113.7993 113.0534 112.8146 106.1907 111.4537 105.5256 107.2049 108.8514 110.7724 109.5274 110.785 108.6028 108.2656 112.5825 111.0651 102.2358 111.6911 109.4822 109.3392 106.7304 112.0407 109.3362 112.31 109.9484 106.4743 104.3689 112.9187 109.5833 111.8099 110.8511 107.3377 113.872 119.0116 105.6498 104.0487 106.5432 106.9705 112.971 108.9502 110.5426 108.5612 108.172 107.4802 108.5873 99.5929 112.7107 117.7071 109.7397 108.2576 113.3189 109.8218 109.7479 109.1173 108.5397 106.0284 111.5046 110.2559 112.6597 107.5435 106.6268 108.0217 110.8096 110.0627 110.8295 108.37 109.3264 107.3458 110.9454 108.6175 103.0141 103.681 116.1404 114.4334 104.2063 112.108 110.5775 111.9064 111.0973 107.0181 106.6096 108.7404 110.8578 111.7169 111.9804 106.9383 109.8923 111.8073 112.255 108.1877 106.9397 107.5505 104.8391 112.3673 109.0001 113.347 109.6362 107.583 104.0991 112.6752 114.3947 108.2439 109.7324 107.516 122.0679 109.182 128.7501</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="223">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 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="223">53 53 53 25 25 25 19 19 6 6 6 7 7 7 10 10 10 5 5 10 10 5 5 10 10 5 5 5 6 6 6 7 7 7 4 4 4 11 11 11 17 17 17 4 4 4 8 8 8 17 17 17 4 4 4 8 8 8 11 11 11 12 12 26 26 4 4 4 7 7 7 26 26 26 5 5 5 16 16 16 29 29 29 5 5 5 9 9 9 29 29 29 8 8 8 14 14 14 30 30 30 8 8 8 13 13 13 30 30 30 1 1 1 4 4 4 31 31 31 5 5 5 32 32 32 33 33 33 9 9 9 20 20 20 36 36 36 9 9 9 15 15 15 36 36 36 13 13 13 19 19 19 22 22 22 13 13 13 18 18 18 22 22 22 13 13 13 18 18 18 19 19 19 8 8 8 39 39 39 40 40 40 2 2 2 15 15 15 23 23 23 2 2 2 15 15 15 21 21 21 13 13 13 46 46 46 47 47 47 19 19 19 54 54 54 55 55 55 23 23 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="223">1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="223">10 10 10 19 19 19 25 25 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="223">4 14 31 15 21 23 3 24 8 11 17 8 11 17 8 11 17 12 26 12 26 27 28 27 28 1 14 31 1 14 31 1 14 31 9 16 29 9 16 29 9 16 29 12 32 33 12 32 33 12 32 33 41 42 43 41 42 43 41 42 43 27 28 27 28 11 34 35 11 34 35 11 34 35 13 14 30 13 14 30 13 14 30 18 39 40 18 39 40 18 39 40 15 20 36 15 20 36 15 20 36 10 37 38 10 37 38 10 37 38 9 37 38 9 37 38 9 37 38 6 34 35 6 34 35 6 34 35 18 19 22 18 19 22 18 19 22 21 46 47 21 46 47 21 46 47 16 44 45 16 44 45 16 44 45 2 21 23 2 21 23 2 21 23 50 51 52 50 51 52 50 51 52 15 44 45 15 44 45 15 44 45 20 48 49 20 48 49 20 48 49 24 54 55 24 54 55 24 54 55 19 48 49 19 48 49 19 48 49 25 56 57 25 56 57 25 56 57 2 3 2 3 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="223">-46.1989 79.898 -163.5729 -105.6069 141.0534 19.3283 176.7022 -3.337 -98.1259 18.6997 137.1482 -162.8044 -45.9789 72.4697 45.071 161.8966 -79.6549 -0.4263 141.6264 -143.1323 -1.0797 -12.0858 -155.3979 140.6065 -2.7055 80.0841 -45.6746 -166.9237 -141.3061 92.9351 -28.3139 -71.9401 162.3011 41.0521 -49.1164 -176.7242 66.128 -161.0916 71.3006 -45.8472 75.9495 -51.6582 -168.806 -30.2904 -153.6126 88.5931 85.6353 -37.6869 -155.4812 -150.3765 86.3013 -31.493 -162.82 -43.4306 77.3281 74.1278 -166.4829 -45.7242 -48.835 70.5544 -168.6869 13.7417 157.7203 -138.9618 5.0168 -18.3635 -140.0121 100.3957 46.3596 -75.289 165.1189 -161.1327 77.2187 -42.3735 178.7441 56.7012 -62.6522 -52.9386 -174.9815 65.6651 63.1026 -58.9403 -178.2937 -178.0048 59.6871 -56.496 53.5504 -68.7577 175.0591 -61.4581 176.2338 60.0507 57.5844 -179.119 -58.9888 179.6196 -57.0838 63.0464 -61.5983 61.6983 -178.1716 -56.0929 64.6433 -177.4636 -176.9974 -56.2612 61.6318 64.0168 -175.247 -57.354 -77.1318 161.9109 45.57 49.4579 -71.4994 172.1597 170.7899 49.8325 -66.5083 30.5053 152.8836 -87.3878 153.66 -83.9617 35.7669 -87.9789 34.3994 154.128 -59.1808 177.1546 62.6243 169.7135 46.0488 -68.4814 56.8711 -66.7936 178.6762 -160.532 78.2537 -41.0827 -32.5219 -153.7362 86.9275 80.0128 -41.2015 -160.5379 55.4123 -64.4373 176.9727 167.4488 47.5992 -70.9908 -68.19 171.9603 53.3703 -158.1841 -41.7611 84.6577 84.822 -158.755 -32.3362 -40.2753 76.1477 -157.4335 178.1962 -61.6513 59.3237 -60.6528 59.4996 -179.5253 69.0305 -170.817 -49.842 -54.9602 65.8971 -177.3998 67.7388 -171.404 -54.7008 -177.1441 -56.2868 60.4163 140.823 20.229 -97.0611 22.7733 -97.8207 144.8893 -104.7175 134.6885 17.3985 -27.3009 -150.8293 90.0153 94.1748 -29.3537 -148.509 -145.0048 91.4668 -27.6886 5.7175 124.3828 -115.6871 127.0659 -114.2688 5.6613 -113.379 5.2863 125.2164 25.6165 -91.4332 145.3619 148.5141 31.4645 -91.7405 -91.2639 151.6864 28.4815 -14.3765 165.5809 105.7102 -74.3324 -137.2308</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="223">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.340464"
                                 y3="2.348056"
                                 z3="1.007776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.034512"
                                 y3="0.178351"
                                 z3="0.797458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.940275"
                                 y3="-0.951307"
                                 z3="1.071524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.650175"
                                 y3="0.277272"
                                 z3="-0.207748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.724601"
                                 y3="-0.79175"
                                 z3="0.417002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.461549"
                                 y3="-0.378121"
                                 z3="-1.333845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.159766"
                                 y3="0.075062"
                                 z3="-0.065188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.270755"
                                 y3="-0.606149"
                                 z3="-0.116643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.772363"
                                 y3="0.851476"
                                 z3="0.083757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.151669"
                                 y3="1.70783"
                                 z3="-0.26694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.289424"
                                 y3="-2.151103"
                                 z3="-0.115247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.084164"
                                 y3="-1.851314"
                                 z3="-1.405494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.6717"
                                 y3="0.936986"
                                 z3="-0.432311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.680054"
                                 y3="1.825057"
                                 z3="-0.683488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.613376"
                                 y3="-0.020007"
                                 z3="0.365355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.309676"
                                 y3="-1.642208"
                                 z3="0.506976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.799582"
                                 y3="-0.714141"
                                 z3="1.945931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.159615"
                                 y3="-1.462936"
                                 z3="0.092061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.000687"
                                 y3="0.415184"
                                 z3="-0.220738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.391259"
                                 y3="2.298119"
                                 z3="-0.38641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.895844"
                                 y3="1.94922"
                                 z3="-0.393336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.62924"
                                 y3="0.243839"
                                 z3="1.877015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.479182"
                                 y3="-0.335321"
                                 z3="-1.486905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.766146"
                                 y3="-1.061991"
                                 z3="-1.095578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.036226"
                                 y3="-0.659318"
                                 z3="0.336462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.666157"
                                 y3="0.117195"
                                 z3="-2.278459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.546908"
                                 y3="-0.657516"
                                 z3="0.637257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.804561"
                                 y3="0.951159"
                                 z3="-0.089027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.304806"
                                 y3="-0.796009"
                                 z3="-1.219752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.798219"
                                 y3="1.111491"
                                 z3="1.167464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.793975"
                                 y3="2.337742"
                                 z3="-0.928889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.486103"
                                 y3="-2.882172"
                                 z3="-0.299223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.948741"
                                 y3="-2.613222"
                                 z3="0.638754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.977798"
                                 y3="-2.492818"
                                 z3="-1.486224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.470699"
                                 y3="-2.047716"
                                 z3="-2.301933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.663312"
                                 y3="0.603024"
                                 z3="-1.501948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.593784"
                                 y3="1.657645"
                                 z3="-1.773273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.346672"
                                 y3="2.866978"
                                 z3="-0.503226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.379213"
                                 y3="-1.594693"
                                 z3="1.613969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.645498"
                                 y3="-2.661084"
                                 z3="0.228632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.124874"
                                 y3="-1.431261"
                                 z3="2.42682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.813828"
                                 y3="-0.91865"
                                 z3="2.308701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.5286"
                                 y3="0.290707"
                                 z3="2.303231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.287176"
                                 y3="-1.714719"
                                 z3="-0.979368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.79485"
                                 y3="-2.176685"
                                 z3="0.649784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.1172"
                                 y3="2.933148"
                                 z3="-1.24289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.12013"
                                 y3="2.866043"
                                 z3="0.520239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.426481"
                                 y3="2.446494"
                                 z3="0.441978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.390303"
                                 y3="2.297082"
                                 z3="-1.312682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.422994"
                                 y3="-0.342302"
                                 z3="2.362696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.678446"
                                 y3="-0.020345"
                                 z3="2.349949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.836433"
                                 y3="1.294476"
                                 z3="2.108453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.98483"
                                 y3="1.781287"
                                 z3="1.731846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.707299"
                                 y3="-1.042363"
                                 z3="-1.848784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.651864"
                                 y3="0.365965"
                                 z3="-2.32269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.673881"
                                 y3="-2.162202"
                                 z3="-1.173537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.622774"
                                 y3="-0.787667"
                                 z3="-1.740615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a53" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a23 a55" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a57" order="S"/>
                           <bond atomRefs2="a24 a56" order="S"/>
                        </bondArray>
                        <formula concise="C22H32O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H32O3/c1-19-8-4-16-14(15(19)5-9-21(19)10-6-18(24)25-21)11-17(23)22-12-13(22)3-7-20(16,22)2/h13-17,23H,3-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,12,16,20,24,11,18,21,23,14,7,6,9,13,8,10,25,15,5,19,4,1,3,2/CRV:18.3,24.1/rA:57OOO1CCCCCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4s6;s5;s8;s1s4;s5;s6s11;s9;s9s10;s13;s8;s5;s15s16;s2s15;s13;s19s20;s15;s19;s23;s2s3s24;s6;s7;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s20;s20;s21;s21;s22;s22;s22;s1;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5449827 0.1234923 0.1152345</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11330.4598 -1910.3773 -1079.5446 -324.0593 677.7495 -74.9300 -29.2152 114.8928 0.8118 -2028.7099 -1858.9332 -483.4292 3.0976 -1.9131 -5.9559</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="3.462858"
                                 y3="2.384765"
                                 z3="1.042535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.220385"
                                 y3="0.200735"
                                 z3="0.603806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.908315"
                                 y3="-1.391239"
                                 z3="0.688624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.631395"
                                 y3="0.22971"
                                 z3="-0.220285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.725507"
                                 y3="-0.838583"
                                 z3="0.464916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.276112"
                                 y3="-0.41406"
                                 z3="-1.469026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.141068"
                                 y3="-0.051066"
                                 z3="-0.254058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.230681"
                                 y3="-0.604323"
                                 z3="0.018037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.774616"
                                 y3="0.885533"
                                 z3="0.161446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.187654"
                                 y3="1.685249"
                                 z3="-0.24111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.266029"
                                 y3="-2.187958"
                                 z3="-0.135404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.794341"
                                 y3="-1.863431"
                                 z3="-1.56283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.683431"
                                 y3="1.010188"
                                 z3="-0.329217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.705255"
                                 y3="1.823279"
                                 z3="-0.640572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.686666"
                                 y3="0.083744"
                                 z3="0.428531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.233793"
                                 y3="-1.574073"
                                 z3="0.714852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.875125"
                                 y3="-0.842199"
                                 z3="2.00989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.234624"
                                 y3="-1.386647"
                                 z3="0.246876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.030058"
                                 y3="0.528366"
                                 z3="-0.265195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.367879"
                                 y3="2.402885"
                                 z3="-0.309085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.898053"
                                 y3="2.079646"
                                 z3="-0.364806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.786595"
                                 y3="0.419238"
                                 z3="1.944145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.374197"
                                 y3="-0.1781"
                                 z3="-1.613497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.286071"
                                 y3="-1.357318"
                                 z3="-1.219899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.927366"
                                 y3="-0.909597"
                                 z3="0.098271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.406057"
                                 y3="0.163388"
                                 z3="-2.390699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.562437"
                                 y3="-0.857615"
                                 z3="0.354583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.79144"
                                 y3="0.825352"
                                 z3="-0.337387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.194825"
                                 y3="-0.823627"
                                 z3="-1.074932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.815667"
                                 y3="1.185293"
                                 z3="1.230791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.813719"
                                 y3="2.251522"
                                 z3="-0.955532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.493438"
                                 y3="-2.976634"
                                 z3="-0.1437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.092263"
                                 y3="-2.564848"
                                 z3="0.496169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.592213"
                                 y3="-2.563261"
                                 z3="-1.874704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.980667"
                                 y3="-1.93643"
                                 z3="-2.310283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.674077"
                                 y3="0.667241"
                                 z3="-1.390892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.607291"
                                 y3="1.589921"
                                 z3="-1.722374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.407184"
                                 y3="2.878479"
                                 z3="-0.500184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.284397"
                                 y3="-1.439776"
                                 z3="1.811004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.533959"
                                 y3="-2.621851"
                                 z3="0.521096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.480936"
                                 y3="-1.774894"
                                 z3="2.452938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.941068"
                                 y3="-0.76426"
                                 z3="2.291274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.330886"
                                 y3="-0.006692"
                                 z3="2.493497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.300471"
                                 y3="-1.675689"
                                 z3="-0.821952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.891656"
                                 y3="-2.074174"
                                 z3="0.816208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.049385"
                                 y3="3.034451"
                                 z3="-1.156098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.109925"
                                 y3="2.94943"
                                 z3="0.617144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.442938"
                                 y3="2.53674"
                                 z3="0.478951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.366256"
                                 y3="2.455288"
                                 z3="-1.291315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.529019"
                                 y3="-0.239104"
                                 z3="2.426156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.820578"
                                 y3="0.283171"
                                 z3="2.45842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.114494"
                                 y3="1.457384"
                                 z3="2.121476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.167461"
                                 y3="1.807612"
                                 z3="1.790772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.472885"
                                 y3="-0.488604"
                                 z3="-2.166212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.933516"
                                 y3="0.525391"
                                 z3="-2.255564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.721121"
                                 y3="-2.288212"
                                 z3="-1.031166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.072081"
                                 y3="-1.589936"
                                 z3="-1.955733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a53" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a55" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a56" order="S"/>
                           <bond atomRefs2="a24 a57" order="S"/>
                        </bondArray>
                        <formula concise="C22H32O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H32O3/c1-19-8-4-16-14(15(19)5-9-21(19)10-6-18(24)25-21)11-17(23)22-12-13(22)3-7-20(16,22)2/h13-17,23H,3-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,12,16,20,24,11,18,21,23,14,7,6,9,13,8,10,25,15,5,19,4,1,3,2/CRV:18.3,24.1/rA:57OOO1CCCCCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4s6;s5;s8;s1s4;s5;s6s11;s9;s9s10;s13;s8;s5;s15s16;s2s15;s13;s19s20;s15;s19;s23;s2s3s24;s6;s7;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s20;s20;s21;s21;s22;s22;s22;s1;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5059733 0.1257107 0.1162421</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= 300 301 301 302 302 MxSgAt= 57 MxSgA2= 57.</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 23005 NPrTT= 115102 LenC2= 20382 LenP2D= 64039.</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= 314 RedAO= T EigKep= 6.74D-04 NBF= 314</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314</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= 302 302 302 303 304 MxSgAt= 57 MxSgA2= 57.</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">-1081.16152492846</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.23813128772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076606359258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.59860379459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.360472506876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.32318460011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.275419194486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.59080371211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.267619112001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.73644248995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145638777846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.73736079312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000918303163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.73789564700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000534853880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.73795451564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058868643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.73881092130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000856405664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.73882380858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012887273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.73881985669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003951885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.73882448089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004624196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.73882465144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000170554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.73882465432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.73882465468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.73882465471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.73882465473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-1081.73882465</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.077225679864e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.445914288707e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.823146057075e+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=      318220 IEndB=      318220 NGot=   939524096 MDV=   939321427</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939321427 LenY=   939222390</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">9.60339620e-01 -6.67043431e-01 -1.57993830e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006365471 0.019777046 0.024524015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000893582 0.002752451 0.002027918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057328925 -0.022914421 0.035281829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000818134 0.001345334 -0.009334189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005634304 -0.003815085 -0.003907539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001822216 -0.005480203 -0.004576035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004460953 0.000775192 0.005884624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000770205 0.000279670 0.000898384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000869789 -0.000238231 -0.008376184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003018602 0.002395817 -0.014685974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003370766 -0.003817019 0.005164982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001907000 -0.003211214 -0.005760006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000186620 -0.001007833 0.006638804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000889536 0.005930512 -0.003961746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000389068 0.001327774 -0.012740132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001114197 -0.006631803 0.003444222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001471786 -0.002081201 0.004495577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005505834 -0.004124525 0.001035327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005014824 0.004936022 0.001841442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005657753 0.007526903 -0.001944643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002448152 0.009115007 0.002450602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000169750 0.001534957 0.005885392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008333953 -0.001117166 -0.016074862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003769105 -0.008180172 -0.012276852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030669255 0.010782480 -0.022710154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001760018 0.006367781 -0.003387421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000090072 -0.008300175 0.002466741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001117879 0.006756901 -0.002898137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000212028 0.002161568 0.003092360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001881689 -0.000160989 -0.003945098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004153976 -0.007525093 -0.000746797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000077310 -0.000874537 -0.000097174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001702892 0.000126846 0.001897615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001511699 -0.002276724 -0.000760277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001430075 0.001107870 -0.001795569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000165008 -0.000754251 0.004104999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001246401 -0.003433710 -0.002411480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002523851 -0.000844920 0.000251032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001694287 -0.000913720 -0.004144601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002200780 0.000656102 0.000933635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001459305 -0.002997275 0.004268876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004904418 -0.000101418 0.000260760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003950408 0.000124567 0.005706894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004470280 0.000048649 0.000236600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000461978 -0.002031623 0.001700736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001204985 0.001620895 -0.001522111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001218878 -0.000328902 0.001903603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001117931 -0.002360720 -0.000740699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001220666 -0.001007246 -0.002877431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000484390 -0.001613204 -0.000028584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004367851 -0.000341226 0.002137642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000949921 0.005357119 0.001336579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000088412 0.000670725 0.001199865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004027764 0.002770703 0.001158367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000632980 0.000796684 0.002287337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001129619 0.001249409 0.003318636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000137163 0.000189619 0.003868300</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057328925</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007736309</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.76014284697</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.76018210914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039262175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.76017881244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003296701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.76018616147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007349033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.76102973102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000843569542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.76103995737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010226351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.76103705232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002905046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.76104033830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003285984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.76104046472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.76104046804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.76104046841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.76104046849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.76104046852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-1081.76104047</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.076229045870e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.412258654049e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.806824187952e+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=      318220 IEndB=      318220 NGot=   939524096 MDV=   939321427</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939321427 LenY=   939222390</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="314">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="314">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T04:54:01.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            size="314">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S</array>
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                  </module>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="314">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="314">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">-0.441417 -0.253532 -0.198918 0.382880 0.290013 -0.239726 -0.658010 -0.076578 -0.172980 -0.276335 -0.585559 -0.451490 -0.147455 -0.495991 0.365111 -0.537170 -0.862069 -0.518213 0.328580 -0.545436 -0.538161 -0.801208 -0.558455 -0.546207 0.148659 0.244149 0.222014 0.253189 0.201544 0.238687 0.213014 0.218388 0.230493 0.215724 0.205367 0.208008 0.205238 0.240075 0.234101 0.204973 0.237439 0.240629 0.195275 0.201423 0.212290 0.222506 0.236149 0.254517 0.218860 0.249052 0.214024 0.235768 0.337178 0.234781 0.238628 0.262786 0.263399</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">1.31883792e+00 -4.89187079e-01 -1.36812463e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9875</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.0362 13.9773 -1.1733</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-27.1006 9.0484 18.0522 -16.0362 13.9773 -1.1733</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">181.4196 -20.5636 -1.5424 -33.9266 17.9021 -95.9810 -9.4249 4.4905 -14.1235 -28.6497</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11341.4716 -2047.4207 -1136.4199 -499.7730 489.0012 -142.3423 -46.2289 68.5301 -10.2327 -2080.8365 -1774.7590 -512.9309 -1.5731 -11.8065 -1.0138</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1081.7610405</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.301E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.468E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-20.1486015,6.7272679,13.4213335,-11.9225214,10.3918043,-0.8723118</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H32O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3188379 -0.4891871 -1.3681246</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="3.46285841"
                        y3="2.38476548"
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                        z3="0.60380601"/>
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                        id="a3"
                        x3="-5.90831536"
                        y3="-1.39123912"
                        z3="0.68862365"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.63139493"
                        y3="0.22970959"
                        z3="-0.22028498"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.72550676"
                        y3="-0.83858305"
                        z3="0.46491612"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.27611175"
                        y3="-0.41405951"
                        z3="-1.46902572"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.14106837"
                        y3="-0.05106647"
                        z3="-0.25405786"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.23068066"
                        y3="-0.60432252"
                        z3="0.01803696"/>
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                        id="a9"
                        x3="0.77461556"
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                        id="a10"
                        x3="3.18765366"
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                        z3="-0.24111042"/>
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                        x3="3.26602944"
                        y3="-2.18795821"
                        z3="-0.13540353"/>
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                        x3="3.79434121"
                        y3="-1.86343114"
                        z3="-1.56283041"/>
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                        id="a13"
                        x3="-0.68343061"
                        y3="1.01018831"
                        z3="-0.3292167"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.70525487"
                        y3="1.82327913"
                        z3="-0.64057171"/>
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                        id="a15"
                        x3="-1.68666551"
                        y3="0.08374381"
                        z3="0.42853135"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.23379324"
                        y3="-1.57407327"
                        z3="0.71485219"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.87512489"
                        y3="-0.84219909"
                        z3="2.00988969"/>
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                        x3="-1.23462359"
                        y3="-1.38664734"
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                        x3="-3.03005762"
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                        z3="-0.2651946"/>
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                        id="a20"
                        x3="-1.36787923"
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                        z3="-0.30908486"/>
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                        id="a21"
                        x3="-2.89805272"
                        y3="2.0796458"
                        z3="-0.36480559"/>
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                        id="a22"
                        x3="-1.78659512"
                        y3="0.41923839"
                        z3="1.94414468"/>
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                        id="a23"
                        x3="-3.37419735"
                        y3="-0.17809973"
                        z3="-1.61349689"/>
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                        id="a24"
                        x3="-4.28607118"
                        y3="-1.3573178"
                        z3="-1.21989905"/>
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                        id="a25"
                        x3="-4.9273664"
                        y3="-0.90959673"
                        z3="0.09827093"/>
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                        id="a26"
                        x3="4.40605707"
                        y3="0.16338768"
                        z3="-2.39069916"/>
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                        id="a27"
                        x3="5.56243707"
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                        z3="-0.33738728"/>
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                        z3="-0.95553189"/>
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                        y3="-2.56484797"
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                        y3="-2.56326082"
                        z3="-1.87470429"/>
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                        y3="-1.93642976"
                        z3="-2.31028303"/>
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                        x3="-0.67407732"
                        y3="0.6672408"
                        z3="-1.39089173"/>
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                        z3="-0.5001843"/>
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                        x3="-3.36625562"
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                        z3="-1.2913149"/>
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                        x3="-2.52901868"
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                        id="a51"
                        x3="-0.82057834"
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                        z3="2.45842046"/>
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                        id="a52"
                        x3="-2.11449352"
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                        z3="2.12147636"/>
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                        id="a53"
                        x3="3.16746109"
                        y3="1.80761219"
                        z3="1.79077158"/>
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                        id="a54"
                        x3="-2.47288505"
                        y3="-0.4886042"
                        z3="-2.16621197"/>
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                        id="a55"
                        x3="-3.93351558"
                        y3="0.52539094"
                        z3="-2.25556357"/>
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                        id="a56"
                        x3="-3.72112108"
                        y3="-2.28821166"
                        z3="-1.03116572"/>
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                        id="a57"
                        x3="-5.0720809"
                        y3="-1.58993629"
                        z3="-1.95573305"/>
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               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a53" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a56" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H32O3/c1-19-8-4-16-14(15(19)5-9-21(19)10-6-18(24)25-21)11-17(23)22-12-13(22)3-7-20(16,22)2/h13-17,23H,3-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,12,16,20,24,11,18,21,23,14,7,6,9,13,8,10,25,15,5,19,4,1,3,2/CRV:18.3,24.1/rA:57OOO1CCCCCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4s6;s5;s8;s1s4;s5;s6s11;s9;s9s10;s13;s8;s5;s15s16;s2s15;s13;s19s20;s15;s19;s23;s2s3s24;s6;s7;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s20;s20;s21;s21;s22;s22;s22;s1;s23;s23;s24;s24;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250793</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-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">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H32O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.46286"
                        y3="2.38477"
                        z3="1.04253"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.22039"
                        y3="0.20074"
                        z3="0.60381"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.90831"
                        y3="-1.39124"
                        z3="0.68862"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.6314"
                        y3="0.22971"
                        z3="-0.22029"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.72551"
                        y3="-0.83858"
                        z3="0.46492"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.27611"
                        y3="-0.41406"
                        z3="-1.46903"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.14107"
                        y3="-0.05107"
                        z3="-0.25406"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.23068"
                        y3="-0.60432"
                        z3="0.01804"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.77462"
                        y3="0.88553"
                        z3="0.16145"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.18765"
                        y3="1.68525"
                        z3="-0.24111"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.26603"
                        y3="-2.18796"
                        z3="-0.1354"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.79434"
                        y3="-1.86343"
                        z3="-1.56283"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.68343"
                        y3="1.01019"
                        z3="-0.32922"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.70526"
                        y3="1.82328"
                        z3="-0.64057"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.68667"
                        y3="0.08374"
                        z3="0.42853"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.23379"
                        y3="-1.57407"
                        z3="0.71485"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.87513"
                        y3="-0.8422"
                        z3="2.00989"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.23462"
                        y3="-1.38665"
                        z3="0.24688"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.03006"
                        y3="0.52837"
                        z3="-0.2652"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.36788"
                        y3="2.40289"
                        z3="-0.30909"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.89805"
                        y3="2.07965"
                        z3="-0.36481"/>
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                        id="a22"
                        x3="-1.7866"
                        y3="0.41924"
                        z3="1.94415"/>
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                        id="a23"
                        x3="-3.3742"
                        y3="-0.1781"
                        z3="-1.6135"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.28607"
                        y3="-1.35732"
                        z3="-1.2199"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.92737"
                        y3="-0.9096"
                        z3="0.09827"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.40606"
                        y3="0.16339"
                        z3="-2.3907"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.56244"
                        y3="-0.85762"
                        z3="0.35458"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.79144"
                        y3="0.82535"
                        z3="-0.33739"/>
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                        id="a29"
                        x3="1.19483"
                        y3="-0.82363"
                        z3="-1.07493"/>
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                        id="a30"
                        x3="0.81567"
                        y3="1.18529"
                        z3="1.23079"/>
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                        id="a31"
                        x3="3.81372"
                        y3="2.25152"
                        z3="-0.95553"/>
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                        id="a32"
                        x3="2.49344"
                        y3="-2.97663"
                        z3="-0.1437"/>
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                        id="a33"
                        x3="4.09226"
                        y3="-2.56485"
                        z3="0.49617"/>
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                        id="a34"
                        x3="4.59221"
                        y3="-2.56326"
                        z3="-1.8747"/>
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                        id="a35"
                        x3="2.98067"
                        y3="-1.93643"
                        z3="-2.31028"/>
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                        id="a36"
                        x3="-0.67408"
                        y3="0.66724"
                        z3="-1.39089"/>
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                        id="a37"
                        x3="1.60729"
                        y3="1.58992"
                        z3="-1.72237"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.40718"
                        y3="2.87848"
                        z3="-0.50018"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.2844"
                        y3="-1.43978"
                        z3="1.8110"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.53396"
                        y3="-2.62185"
                        z3="0.5211"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.48094"
                        y3="-1.77489"
                        z3="2.45294"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.94107"
                        y3="-0.76426"
                        z3="2.29127"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.33089"
                        y3="-0.00669"
                        z3="2.4935"/>
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                        id="a44"
                        x3="-1.30047"
                        y3="-1.67569"
                        z3="-0.82195"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.89166"
                        y3="-2.07417"
                        z3="0.81621"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.04939"
                        y3="3.03445"
                        z3="-1.1561"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.10993"
                        y3="2.94943"
                        z3="0.61714"/>
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                        id="a48"
                        x3="-3.44294"
                        y3="2.53674"
                        z3="0.47895"/>
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                        id="a49"
                        x3="-3.36626"
                        y3="2.45529"
                        z3="-1.29131"/>
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                        id="a50"
                        x3="-2.52902"
                        y3="-0.2391"
                        z3="2.42616"/>
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                        id="a51"
                        x3="-0.82058"
                        y3="0.28317"
                        z3="2.45842"/>
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                        id="a52"
                        x3="-2.11449"
                        y3="1.45738"
                        z3="2.12148"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.16746"
                        y3="1.80761"
                        z3="1.79077"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.47289"
                        y3="-0.4886"
                        z3="-2.16621"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-3.93352"
                        y3="0.52539"
                        z3="-2.25556"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.72112"
                        y3="-2.28821"
                        z3="-1.03117"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.07208"
                        y3="-1.58994"
                        z3="-1.95573"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a53" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a56" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
               </bondArray>
               <formula concise="C22H32O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</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/C22H32O3/c1-19-8-4-16-14(15(19)5-9-21(19)10-6-18(24)25-21)11-17(23)22-12-13(22)3-7-20(16,22)2/h13-17,23H,3-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,12,16,20,24,11,18,21,23,14,7,6,9,13,8,10,25,15,5,19,4,1,3,2/CRV:18.3,24.1/rA:57OOO1CCCCCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4s6;s5;s8;s1s4;s5;s6s11;s9;s9s10;s13;s8;s5;s15s16;s2s15;s13;s19s20;s15;s19;s23;s2s3s24;s6;s7;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s20;s20;s21;s21;s22;s22;s22;s1;s23;s23;s24;s24;/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-25205.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=000250793-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000250793</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000294 0.000077 0.064324 0.022903</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.098579e-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">2447.4444019136</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">314</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">728</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">314</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">94</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">C22H32O3</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="3.437214"
                                 y3="2.385281"
                                 z3="0.915418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.275393"
                                 y3="0.29568"
                                 z3="0.53601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.98894"
                                 y3="-1.262214"
                                 z3="0.701557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.582835"
                                 y3="0.154522"
                                 z3="-0.211476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.654173"
                                 y3="-0.855823"
                                 z3="0.528909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.228305"
                                 y3="-0.574358"
                                 z3="-1.412125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.088125"
                                 y3="-0.150747"
                                 z3="-0.213241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.167237"
                                 y3="-0.62668"
                                 z3="0.053936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.733512"
                                 y3="0.875937"
                                 z3="0.101456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.162341"
                                 y3="1.612631"
                                 z3="-0.325655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.178594"
                                 y3="-2.247546"
                                 z3="0.017587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.724548"
                                 y3="-2.019251"
                                 z3="-1.421785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.717995"
                                 y3="0.992449"
                                 z3="-0.410152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.685892"
                                 y3="1.748456"
                                 z3="-0.747293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.742389"
                                 y3="0.1296"
                                 z3="0.39301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.149043"
                                 y3="-1.536582"
                                 z3="0.798993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.790068"
                                 y3="-0.766962"
                                 z3="2.072599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.312041"
                                 y3="-1.355874"
                                 z3="0.306087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.072413"
                                 y3="0.551242"
                                 z3="-0.339725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.380511"
                                 y3="2.394018"
                                 z3="-0.481961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.915048"
                                 y3="2.091303"
                                 z3="-0.532764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.850385"
                                 y3="0.558893"
                                 z3="1.884209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.415749"
                                 y3="-0.23126"
                                 z3="-1.645579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.349575"
                                 y3="-1.370101"
                                 z3="-1.189508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.995332"
                                 y3="-0.832673"
                                 z3="0.092464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.375487"
                                 y3="-0.056565"
                                 z3="-2.366086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.491312"
                                 y3="-0.924773"
                                 z3="0.447699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.752969"
                                 y3="0.708908"
                                 z3="-0.34367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.137573"
                                 y3="-0.912028"
                                 z3="-1.023867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.769849"
                                 y3="1.240052"
                                 z3="1.150808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.803555"
                                 y3="2.124428"
                                 z3="-1.067227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.393746"
                                 y3="-3.023393"
                                 z3="0.050003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.993163"
                                 y3="-2.59753"
                                 z3="0.679086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.51399"
                                 y3="-2.748955"
                                 z3="-1.682439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.916454"
                                 y3="-2.125555"
                                 z3="-2.171294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.704685"
                                 y3="0.584936"
                                 z3="-1.448713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.59381"
                                 y3="1.450712"
                                 z3="-1.813697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.403296"
                                 y3="2.814694"
                                 z3="-0.674649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.192081"
                                 y3="-1.3361"
                                 z3="1.885318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.434321"
                                 y3="-2.598718"
                                 z3="0.672651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.3773"
                                 y3="-1.664621"
                                 z3="2.568005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.854583"
                                 y3="-0.68815"
                                 z3="2.359099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.254844"
                                 y3="0.104819"
                                 z3="2.498836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.373006"
                                 y3="-1.708884"
                                 z3="-0.743647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.984852"
                                 y3="-1.99711"
                                 z3="0.909964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.044616"
                                 y3="2.967529"
                                 z3="-1.362872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.122145"
                                 y3="2.992346"
                                 z3="0.411572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.460074"
                                 y3="2.607524"
                                 z3="0.276076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.369061"
                                 y3="2.416503"
                                 z3="-1.485055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.607341"
                                 y3="-0.05727"
                                 z3="2.398311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.891216"
                                 y3="0.43993"
                                 z3="2.415269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.163399"
                                 y3="1.610832"
                                 z3="1.994476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.126143"
                                 y3="1.859666"
                                 z3="1.69464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.514609"
                                 y3="-0.588762"
                                 z3="-2.169419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.958196"
                                 y3="0.439964"
                                 z3="-2.334924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.801087"
                                 y3="-2.296161"
                                 z3="-0.938658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.132633"
                                 y3="-1.635414"
                                 z3="-1.917384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a53" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a55" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a56" order="S"/>
                           <bond atomRefs2="a24 a57" order="S"/>
                        </bondArray>
                        <formula concise="C22H32O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H32O3/c1-19-8-4-16-14(15(19)5-9-21(19)10-6-18(24)25-21)11-17(23)22-12-13(22)3-7-20(16,22)2/h13-17,23H,3-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,12,16,20,24,11,18,21,23,14,7,6,9,13,8,10,25,15,5,19,4,1,3,2/CRV:18.3,24.1/rA:57OOO1CCCCCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4s6;s5;s8;s1s4;s5;s6s11;s9;s9s10;s13;s8;s5;s15s16;s2s15;s13;s19s20;s15;s19;s23;s2s3s24;s6;s7;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s20;s20;s21;s21;s22;s22;s22;s1;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5059734 0.1257107 0.1162421</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= 23005 NPrTT= 115102 LenC2= 20382 LenP2D= 64039.</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= 314 RedAO= T EigKep= 6.74D-04 NBF= 314</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314</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= 301 302 302 302 302 MxSgAt= 57 MxSgA2= 57.</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">-1081.20200289493</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.39549497344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193492078503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.55030896467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154813991237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.15536244843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.394946516248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.61208480139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.456722352966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.75391291465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141828113263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.75861494966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004702035004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.76032925550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001714305844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.76048112056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151865056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.76049042447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009303912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.76102983539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000539410918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.76104312239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013287004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.76104056124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002561147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.76104343348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002872232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.76104355110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.76104355262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.76104355291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.76104355294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.76104355290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000044</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">-1081.76104355</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.076229036106e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.412258970013e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.806824488441e+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=      318748 IEndB=      318748 NGot=   939524096 MDV=   939320899</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939320899 LenY=   939221862</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=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 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=1111111</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= 939523208 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= 790000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 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 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 2.38D+02 2.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 4.82D+01 1.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 2.04D-01 4.37D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 1.13D-04 6.75D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 6.67D-09 5.84D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 5.23D-13 6.38D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 9.98D-16 1.62D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 772 with 174 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 227.30 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">273.640 6.271 212.839 -5.083 -0.741 195.434</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">393.602 21.851 368.840 -14.554 5.110 365.374</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">PT14615.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T05:55:18.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="94">-18.79708 -18.75445 -18.74875 -10.02347 -9.97212 -9.94728 -9.92231 -9.92095 -9.91880 -9.91824 -9.90968 -9.90844 -9.90636 -9.90587 -9.90522 -9.90149 -9.90131 -9.90014 -9.89855 -9.89763 -9.89686 -9.89562 -9.89190 -9.89179 -9.88199 -0.99846 -0.93347 -0.91550 -0.81476 -0.79311 -0.74822 -0.72919 -0.71654 -0.70771 -0.67592 -0.66335 -0.65645 -0.63338 -0.61873 -0.59946 -0.57623 -0.57444 -0.55948 -0.53897 -0.52799 -0.51879 -0.50098 -0.49425 -0.48188 -0.47632 -0.45614 -0.45332 -0.43800 -0.42712 -0.42426 -0.41362 -0.40478 -0.40159 -0.39867 -0.39755 -0.38572 -0.38354 -0.37481 -0.37237 -0.36339 -0.36113 -0.35632 -0.35211 -0.35023 -0.34375 -0.34024 -0.33036 -0.32976 -0.32879 -0.32183 -0.31957 -0.31603 -0.30610 -0.30467 -0.30156 -0.29659 -0.29359 -0.28776 -0.28194 -0.27895 -0.27640 -0.27027 -0.26768 -0.24640 -0.24363 -0.23866 -0.22913 -0.21947 -0.20985</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="220">-0.04143 0.02733 0.03616 0.05860 0.06006 0.06704 0.06944 0.07770 0.08370 0.08478 0.09064 0.09224 0.09979 0.10328 0.10616 0.10703 0.11105 0.11315 0.11389 0.11734 0.12058 0.12350 0.12723 0.13198 0.13791 0.14018 0.14335 0.14607 0.14930 0.15109 0.15584 0.15749 0.16433 0.16782 0.17437 0.17788 0.18175 0.18373 0.18791 0.19111 0.19566 0.20094 0.20397 0.20872 0.21012 0.21522 0.22013 0.22138 0.22533 0.22901 0.23344 0.23579 0.24147 0.24732 0.25142 0.25367 0.26644 0.27405 0.27549 0.27900 0.28520 0.29155 0.29499 0.30264 0.30611 0.31235 0.31500 0.32414 0.32614 0.32928 0.33424 0.33551 0.34340 0.34905 0.35534 0.35701 0.36068 0.36812 0.37464 0.38127 0.38395 0.38587 0.40171 0.40424 0.40871 0.41273 0.42040 0.42721 0.42909 0.44251 0.44602 0.44768 0.45389 0.45742 0.46138 0.47110 0.47678 0.48284 0.48731 0.49465 0.49591 0.50066 0.50763 0.51547 0.52410 0.53362 0.53519 0.53583 0.55256 0.55755 0.57594 0.57947 0.59024 0.59465 0.61089 0.62938 0.63806 0.65020 0.66592 0.67627 0.68666 0.70310 0.71604 0.74876 0.77151 0.77614 0.78778 0.79972 0.80763 0.82421 0.82487 0.84326 0.86376 0.86657 0.87093 0.88599 0.90015 0.91280 0.91791 0.93283 0.93413 0.94783 0.95061 0.96119 0.97311 0.97986 0.98594 0.99516 1.01053 1.02902 1.03171 1.05040 1.05610 1.07129 1.07521 1.08936 1.09656 1.10167 1.10852 1.12279 1.12747 1.13545 1.14746 1.15339 1.16548 1.17472 1.17998 1.20277 1.20286 1.20900 1.22234 1.22606 1.23734 1.24486 1.25243 1.25598 1.26407 1.27055 1.29453 1.30980 1.33834 1.35109 1.37841 1.39936 1.41367 1.42292 1.44766 1.47809 1.49980 1.55205 1.59507 1.66603 1.67302 1.79584 1.84072 22.39463 22.42989 22.48814 22.54481 22.57055 22.59529 22.60907 22.62232 22.62408 22.63966 22.64631 22.65376 22.66832 22.67224 22.69265 22.69943 22.70743 22.71653 22.73081 22.75808 22.77421 22.78874 41.53248 41.54901 41.58897</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="57">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="57">-0.441432 -0.253575 -0.198924 0.382823 0.290529 -0.239732 -0.658082 -0.076455 -0.172899 -0.276375 -0.585653 -0.451507 -0.147542 -0.496164 0.364704 -0.537626 -0.862233 -0.517776 0.328733 -0.545391 -0.538222 -0.801129 -0.558486 -0.546248 0.148763 0.244132 0.222017 0.253208 0.201533 0.238659 0.213025 0.218370 0.230500 0.215726 0.205379 0.208014 0.205309 0.240122 0.234232 0.205008 0.237435 0.240628 0.195276 0.201428 0.212287 0.222497 0.236147 0.254502 0.218850 0.249054 0.214058 0.235735 0.337173 0.234787 0.238628 0.262780 0.263397</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O 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="25">-0.104259 -0.253575 -0.198924 0.382823 0.290529 0.004401 -0.182857 0.125078 0.065760 -0.063351 -0.136782 -0.030402 0.060472 -0.050732 0.364704 -0.098385 -0.188894 -0.104061 0.328733 -0.086747 -0.064870 -0.102282 -0.085070 -0.020071 0.148763</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">1.32305187e+00 -5.92278482e-01 -1.32270025e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.73639987e+02 6.27089609e+00 2.12839089e+02 -5.08323241e+00 -7.40548940e-01 1.95433875e+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">-19.1515 -6.1994 -0.0009 -0.0008 0.0006 7.1878 35.8724 45.8184 56.9137</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="165">35.0643 45.5314 56.8649 85.3032 106.2109 114.5611 130.2487 132.6341 146.8248 160.0372 196.2999 207.0161 223.7699 232.5002 255.4201 261.5937 269.4926 292.7629 300.1736 303.2353 307.1128 332.6902 341.2230 357.9706 380.1152 392.8511 408.2751 411.7818 430.3590 450.0445 469.8323 489.7717 503.1060 511.1199 523.8070 553.6614 570.5087 595.3681 630.3113 638.8437 657.2516 683.3417 704.7288 726.3361 771.5882 790.9896 796.5484 804.1570 818.8117 822.9925 835.0879 858.3085 865.5167 866.2422 886.6615 903.1568 913.4214 919.3840 939.2783 940.1318 951.4205 967.1081 969.2745 979.7747 990.1733 1000.4531 1011.3617 1014.1283 1022.6263 1032.2697 1039.4964 1044.7191 1055.1655 1064.4659 1067.1622 1073.3336 1084.8399 1087.5573 1106.5328 1110.9487 1123.3300 1130.0473 1135.8404 1140.2576 1142.0267 1160.6382 1173.3503 1189.0249 1193.2849 1203.2783 1206.6196 1209.8887 1219.4588 1228.2091 1239.4880 1242.5796 1250.3443 1265.1323 1269.6882 1275.5200 1284.0732 1292.4527 1295.2045 1299.7389 1303.0597 1310.6978 1314.0787 1319.2330 1325.6263 1329.0294 1331.2961 1346.2231 1350.2315 1360.1855 1366.1123 1386.4470 1388.2945 1405.3266 1441.3875 1447.7599 1457.7024 1461.2149 1466.7519 1469.3352 1472.0622 1476.4638 1477.3280 1481.3913 1486.0372 1492.0752 1493.2745 1498.2633 1698.3710 2903.9356 2916.0974 2953.8430 2959.5793 2961.3991 2966.2480 2986.9192 2990.7533 3000.0998 3001.8994 3004.9593 3016.3376 3018.4799 3019.9553 3021.7390 3022.2904 3040.4050 3044.1817 3045.2484 3045.6313 3057.1724 3067.0417 3069.4905 3079.0683 3082.4184 3089.3964 3092.5263 3095.1287 3096.0960 3124.7961 3186.0864 3572.7369</array>
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                     <scalar cmlx:templateRef="molmass"
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                             dictRef="cc:molmass">344.23515</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rotconst"
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                             units="nonsi:hartree">-1081.314520</scalar>
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               </property>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.937</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.190</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.923</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.921</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.907</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.906</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.713</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.891</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.549</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.636</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.845</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.830</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.653</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.791</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.860</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.666</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.754</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.693</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.743</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.458</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.673</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.416</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.668</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.697</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.660</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.378</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.610</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.721</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.206</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.733</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.559</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.452</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.933</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.776</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.445</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.920</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.684</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.858</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.650</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.132</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">37</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.458</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.341112</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.004037</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.127391</scalar>
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               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.3629 -1.5054 -3.3620</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9878</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.5234 14.6100 -0.9440</array>
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</module>
