<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000194889</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="5.59684"
                        y3="-0.19054"
                        z3="1.01558"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.35176"
                        y3="-2.77032"
                        z3="1.05727"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.75874"
                        y3="-0.93204"
                        z3="0.44396"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.58474"
                        y3="-0.14061"
                        z3="-0.42997"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.92082"
                        y3="0.9666"
                        z3="0.44669"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.39872"
                        y3="0.90836"
                        z3="0.30465"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.89093"
                        y3="-0.45324"
                        z3="0.86486"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.10552"
                        y3="0.24323"
                        z3="-0.27223"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.17801"
                        y3="-1.49595"
                        z3="0.15317"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.66567"
                        y3="2.25259"
                        z3="0.04889"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.64102"
                        y3="-1.63723"
                        z3="0.19952"/>
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                        id="a12"
                        x3="5.12448"
                        y3="1.79487"
                        z3="-0.16748"/>
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                        x3="0.69154"
                        y3="2.04294"
                        z3="1.05858"/>
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                        x3="3.2068"
                        y3="-0.0608"
                        z3="-1.91468"/>
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                        x3="-0.61631"
                        y3="-0.53125"
                        z3="0.72798"/>
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                        x3="-0.80628"
                        y3="2.02143"
                        z3="0.73846"/>
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                        id="a17"
                        x3="-1.39913"
                        y3="0.63695"
                        z3="0.68869"/>
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                        id="a18"
                        x3="5.97578"
                        y3="-0.28824"
                        z3="-1.30941"/>
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                        id="a19"
                        x3="-1.26715"
                        y3="-1.78099"
                        z3="0.71057"/>
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                        z3="0.58502"/>
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                        x3="-2.64715"
                        y3="-1.88591"
                        z3="0.60999"/>
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                        y3="-0.70102"
                        z3="0.54307"/>
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                        y3="-0.7283"
                        z3="-2.15475"/>
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                        z3="0.40002"/>
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                        x3="-7.04956"
                        y3="-0.47095"
                        z3="0.62615"/>
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                        x3="-5.69032"
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                        z3="-0.99957"/>
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                        y3="0.05199"
                        z3="-0.48119"/>
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                        x3="-7.06327"
                        y3="0.5353"
                        z3="-1.62374"/>
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                        x3="3.18153"
                        y3="0.75664"
                        z3="1.51915"/>
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                        x3="1.1226"
                        y3="0.97644"
                        z3="-0.77746"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.11933"
                        y3="-0.50736"
                        z3="1.96402"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.57615"
                        y3="-1.59932"
                        z3="1.18536"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.61654"
                        y3="-2.3237"
                        z3="-0.43025"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.59829"
                        y3="3.02181"
                        z3="0.83451"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.24545"
                        y3="2.69918"
                        z3="-0.86728"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.22747"
                        y3="-1.85854"
                        z3="-0.80765"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.56904"
                        y3="2.2541"
                        z3="-1.06328"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.76446"
                        y3="2.08202"
                        z3="0.69022"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.12188"
                        y3="3.02253"
                        z3="0.7808"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.8523"
                        y3="1.93926"
                        z3="2.14908"/>
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                        id="a41"
                        x3="2.1188"
                        y3="-0.08298"
                        z3="-2.05573"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.56857"
                        y3="0.86456"
                        z3="-2.37803"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.63026"
                        y3="-0.89663"
                        z3="-2.48217"/>
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                        id="a44"
                        x3="-0.9866"
                        y3="2.51646"
                        z3="-0.24007"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.35158"
                        y3="2.63322"
                        z3="1.48703"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.80018"
                        y3="-1.14646"
                        z3="1.01401"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.81462"
                        y3="-3.56822"
                        z3="0.74667"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.67317"
                        y3="-2.69953"
                        z3="0.79401"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.39103"
                        y3="1.46303"
                        z3="0.54406"/>
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                        id="a50"
                        x3="-3.14888"
                        y3="-2.84877"
                        z3="0.59098"/>
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                        id="a51"
                        x3="7.34516"
                        y3="-1.10363"
                        z3="-2.88083"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.40621"
                        y3="0.90816"
                        z3="1.20285"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.44481"
                        y3="-0.26675"
                        z3="1.63274"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.92826"
                        y3="-1.57265"
                        z3="0.55834"/>
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                        id="a55"
                        x3="-4.87197"
                        y3="0.4214"
                        z3="-1.61485"/>
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                        id="a56"
                        x3="-5.51221"
                        y3="1.9253"
                        z3="-0.93905"/>
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                        id="a57"
                        x3="-8.6006"
                        y3="0.88168"
                        z3="-0.10506"/>
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                        id="a58"
                        x3="-8.67278"
                        y3="-0.73008"
                        z3="-0.82591"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.96659"
                        y3="-0.2496"
                        z3="-2.39537"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-7.48317"
                        y3="1.42004"
                        z3="-2.12809"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a46" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a47" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a28 a60" order="S"/>
               </bondArray>
               <formula concise="C 25 H 32 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.26569999999975</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/C25H32O3/c1-3-25(27)13-12-21-20-10-8-16-14-18(28-17-6-4-5-7-17)9-11-19(16)23(20)22(26)15-24(21,25)2/h1,9,11,14,17,20-23,26-27H,4-8,10,12-13,15H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,14,18,27,28,25,26,16,21,13,19,10,12,20,9,17,24,22,15,6,5,11,7,4,8,2,1,3/E:(4,5)(6,7)/CRV:1.2,3.2,9.3,11.3,14.3,16.3,18.3,19.3/rA:60OOOCCCCCCCCCCCC3CC3C2C3C3C3C3C2CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s2s7s9;s8s10;s6;s4;s7;s13;s15s16;s8;s15;s17;s19;s3s20s21;s18;s3;s24;s24;s25;s26s27;s5;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s2;s19;s20;s21;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;/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-12113.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=000194889.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">000194889</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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 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="60">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 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="60">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="64">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 19 19 20 20 21 21 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">8 46 11 47 22 24 5 8 9 14 6 10 29 7 13 30 11 15 31 12 18 11 32 33 12 34 35 36 37 38 16 39 40 41 42 43 17 19 17 44 45 20 23 21 48 22 49 22 50 51 25 26 52 27 53 54 28 55 56 28 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.445 0.9773 1.4503 0.9733 1.3742 1.4641 1.5605 1.5764 1.5305 1.5341 1.5298 1.5384 1.1235 1.5574 1.5349 1.1189 1.5515 1.5155 1.1239 1.5553 1.4545 1.5442 1.1111 1.1036 1.5442 1.1016 1.1025 1.111 1.1004 1.108 1.5318 1.1054 1.1071 1.0973 1.0963 1.0954 1.4068 1.4092 1.5069 1.1113 1.11 1.4079 1.2045 1.3876 1.097 1.3959 1.0835 1.4096 1.0859 1.0337 1.5375 1.5384 1.1058 1.536 1.1005 1.1104 1.5385 1.1059 1.1021 1.5406 1.1041 1.1023 1.1049 1.1016</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="123">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">8 11 22 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 13 6 6 6 11 11 15 1 1 1 4 4 12 4 4 4 11 11 32 5 5 5 12 12 34 2 2 2 7 7 9 8 8 8 10 10 37 6 6 6 16 16 39 4 4 4 41 41 42 7 7 17 13 13 13 17 17 44 15 15 16 15 15 21 17 17 22 19 19 22 3 3 20 3 3 3 25 25 26 24 24 24 27 27 53 24 24 24 28 28 55 25 25 25 28 28 57 26 26 26 27 27 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 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 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">46 47 24 8 9 14 9 14 14 6 10 29 10 29 29 7 13 30 13 30 30 11 15 31 15 31 31 4 12 18 12 18 18 11 32 33 32 33 33 12 34 35 34 35 35 7 9 36 9 36 36 10 37 38 37 38 38 16 39 40 39 40 40 41 42 43 42 43 43 17 19 19 17 44 45 44 45 45 16 20 20 21 48 48 22 49 49 22 50 50 20 21 21 25 26 52 26 52 52 27 53 54 53 54 54 28 55 56 55 56 56 28 57 58 57 58 58 27 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="123">111.2802 110.9097 119.6169 100.455 107.5305 113.7001 115.7138 108.7735 110.4473 110.1282 103.9955 107.754 119.3099 108.2037 106.8996 108.9219 112.6228 109.4523 108.6235 108.701 108.4446 110.8107 109.681 109.1238 113.7548 106.5228 106.7362 110.1272 103.6099 108.8077 105.1545 114.639 113.9082 110.9141 109.9443 110.9279 108.6785 110.0455 106.1975 104.2319 111.696 111.6504 111.3899 111.3295 106.6485 104.2505 106.7239 107.835 115.1043 111.1495 111.1933 107.0764 111.4961 108.5254 111.8398 111.1235 106.7771 109.7238 110.6255 110.3464 109.9128 110.2741 105.901 111.5676 111.8178 111.4954 106.8534 107.5341 107.3092 120.8784 120.4066 118.6268 113.8595 109.6586 109.3723 108.4409 109.5968 105.5806 122.8951 120.5241 116.5776 121.8219 119.4425 118.7288 119.1661 119.7713 121.0619 118.458 121.8576 119.6821 125.5193 113.1168 121.3629 102.652 110.5217 108.2689 108.1949 113.3677 113.3194 106.3102 111.8488 109.1228 112.2991 111.0814 106.2107 106.8579 110.294 111.0081 111.0963 111.1767 106.4623 106.4744 110.5683 111.4128 110.6056 111.4119 106.431 106.872 110.2217 111.5409 110.301 111.4393 106.5083</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A124 A125 A126 A127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">8 18 8 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">18 23 18 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">23 51 23 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">43 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.9506</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.045</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.2976</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8481</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="209">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="209">46 46 46 47 47 47 24 24 22 22 22 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 29 29 29 4 4 4 6 6 6 29 29 29 5 5 5 13 13 13 30 30 30 5 5 5 7 7 7 30 30 30 6 6 6 15 15 15 31 31 31 6 6 11 11 31 31 1 1 1 4 4 4 18 18 18 4 4 4 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 6 6 6 39 39 39 40 40 40 7 7 19 19 7 7 17 17 13 13 44 44 45 45 15 15 16 16 15 15 48 48 17 17 49 49 19 19 50 50 3 3 3 26 26 26 52 52 52 3 3 3 25 25 25 52 52 52 24 24 24 53 53 53 54 54 54 24 24 24 55 55 55 56 56 56 25 25 25 57 57 57 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="209">1 1 1 2 2 2 3 3 3 3 3 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 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="209">8 8 8 11 11 11 22 22 24 24 24 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="209">4 12 18 7 9 36 20 21 25 26 52 6 10 29 6 10 29 6 10 29 1 12 18 1 12 18 1 12 18 11 32 33 11 32 33 11 32 33 41 42 43 41 42 43 41 42 43 7 13 30 7 13 30 7 13 30 12 34 35 12 34 35 12 34 35 11 15 31 11 15 31 11 15 31 16 39 40 16 39 40 16 39 40 2 9 36 2 9 36 2 9 36 17 19 17 19 17 19 10 37 38 10 37 38 10 37 38 2 7 36 2 7 36 2 7 36 8 37 38 8 37 38 8 37 38 17 44 45 17 44 45 17 44 45 16 20 16 20 21 48 21 48 15 20 15 20 15 20 22 49 22 49 22 50 22 50 3 21 3 21 3 20 3 20 27 53 54 27 53 54 27 53 54 28 55 56 28 55 56 28 55 56 28 57 58 28 57 58 28 57 58 27 59 60 27 59 60 27 59 60 26 59 60 26 59 60 26 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="209">79.2969 -168.6665 -47.1357 -177.4317 -55.1975 64.3543 -1.208 178.4309 -167.155 77.648 -47.0105 172.7592 43.8066 -69.4203 -65.8429 165.2045 51.9776 56.757 -72.1956 174.5775 77.1429 -33.89 -159.7745 -38.2502 -149.283 84.8324 -163.2252 85.7419 -40.1426 57.168 -63.0564 179.7836 168.4733 48.2488 -68.9111 -67.4181 172.3575 55.1975 -55.442 64.1648 -175.6963 -166.4517 -46.8448 73.2941 65.5381 -174.855 -54.7161 63.8741 -175.5561 -54.8463 -176.0497 -55.4799 65.2299 -53.6681 66.9016 -172.3885 -37.0737 -157.4621 83.2184 -160.2107 79.4009 -39.9186 76.7653 -43.6231 -162.9426 -53.3879 -179.8021 63.6004 -176.3872 57.1985 -59.3989 65.8021 -60.6121 -177.2096 173.3192 51.8837 -64.9753 -65.9399 172.6246 55.7657 52.0335 -69.402 173.7391 164.5748 48.0323 -79.5077 -71.3062 172.1513 44.6114 45.999 -70.5435 161.9166 -25.8192 157.6419 -150.5462 32.9148 92.2723 -84.2666 -103.4578 133.9101 16.5779 12.1606 -110.4715 132.1962 138.4969 15.8648 -101.4674 -165.8617 -50.7348 76.7831 -44.8871 70.2398 -162.2423 71.0126 -173.8606 -46.3427 15.091 137.509 -103.2684 135.6847 -101.8973 17.3253 -105.4164 17.0016 136.2241 40.9073 -80.781 163.8818 162.7698 41.0815 -74.2557 -80.8416 157.4701 42.1329 1.7896 -178.877 178.389 -2.2777 178.8583 -0.1819 2.2424 -176.7979 -9.225 171.4171 113.1355 -66.2223 -132.0768 48.5653 1.0149 -179.2863 -179.611 0.0877 -0.9029 179.6548 178.144 -1.2983 179.9773 0.3662 0.2826 -179.3286 179.9171 -0.4271 -0.6282 179.0276 -130.286 106.8072 -10.4101 -13.4153 -136.3221 106.4606 113.1641 -9.7427 -126.96 111.0732 -9.7936 -127.5468 -0.5938 -121.4606 120.7862 -127.2013 111.9318 -5.8214 22.2301 -97.9657 143.8914 144.8532 24.6574 -93.4855 -96.365 143.4392 25.2963 14.3755 -105.4983 136.405 134.7301 14.8563 -103.2405 -106.8976 133.2286 15.1318 -22.7709 97.0519 -144.8643 97.4009 -142.7764 -24.6925 -144.4327 -24.6099 93.4739</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                     </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">360</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</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">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 27028 NPrTT= 136144 LenC2= 21479 LenP2D= 65486.</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= 344 RedAO= T EigKep= 3.53D-04 NBF= 344</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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 19 out of a maximum of 360</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="174">0.00032 0.00240 0.00310 0.00313 0.00494 0.00515 0.00636 0.00845 0.00981 0.01068 0.01104 0.01207 0.01399 0.01547 0.01610 0.01690 0.01930 0.01975 0.02047 0.02053 0.02075 0.02094 0.02131 0.02182 0.02344 0.02483 0.02627 0.03074 0.03291 0.03316 0.03564 0.03705 0.03834 0.03891 0.04023 0.04183 0.04328 0.04409 0.04518 0.04627 0.04738 0.04868 0.04916 0.05028 0.05043 0.05072 0.05140 0.05211 0.05281 0.05324 0.05387 0.05433 0.05552 0.05586 0.05630 0.05691 0.05861 0.05929 0.05955 0.06411 0.06631 0.06702 0.06892 0.06918 0.06947 0.07021 0.07246 0.07260 0.07305 0.07434 0.07542 0.07911 0.08215 0.08238 0.08274 0.08562 0.08851 0.09350 0.09464 0.09566 0.09697 0.10084 0.11076 0.11565 0.11965 0.13086 0.13976 0.14169 0.15084 0.15298 0.15900 0.15997 0.15999 0.16004 0.16017 0.16032 0.16062 0.16543 0.17701 0.18444 0.18553 0.19475 0.19606 0.20634 0.21132 0.21477 0.22518 0.23182 0.23928 0.24451 0.24742 0.25645 0.26073 0.26173 0.26580 0.26639 0.27085 0.27480 0.27607 0.27729 0.27966 0.28152 0.28570 0.28720 0.28941 0.29076 0.29384 0.29595 0.31026 0.31161 0.31246 0.31741 0.32040 0.32457 0.32497 0.32502 0.32605 0.32652 0.32836 0.32907 0.33048 0.33086 0.33195 0.33243 0.33275 0.33312 0.33414 0.33425 0.33485 0.33505 0.33622 0.33647 0.33722 0.33823 0.34082 0.34160 0.34198 0.35224 0.35585 0.37182 0.37605 0.38072 0.38526 0.40421 0.42063 0.43091 0.43850 0.44673 0.45703 0.47255 0.50437 0.51746 0.52593 1.01750</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.68258165D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00046694 0.00000016</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000032 0.00000031</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="400">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 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 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</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="400">2.82246 1.87463 2.81262 1.87378 2.65804 2.81266 2.94422 2.99249 2.90958 2.93169 2.90172 2.92468 2.10087 2.96226 2.91925 2.10033 2.93756 2.91595 2.10521 2.96313 2.78130 2.93515 2.09305 2.10040 2.95673 2.08520 2.09214 2.10002 2.08423 2.08402 2.91216 2.09073 2.09569 2.08429 2.08629 2.08775 2.69229 2.69121 2.88785 2.09871 2.09323 2.68283 2.32945 2.65398 2.06518 2.66931 2.07041 2.67527 2.06828 2.03006 2.93778 2.93433 2.09255 2.94539 2.08606 2.08617 2.92466 2.08480 2.09553 2.93010 2.09271 2.08642 2.09076 2.08694 1.89230 1.88779 2.07308 1.74308 1.87979 1.98458 2.01826 1.90214 1.93111 1.95661 1.81368 1.84932 2.08452 1.88104 1.86393 1.92827 1.97404 1.90415 1.88670 1.89786 1.87069 1.95942 1.91588 1.86059 2.00179 1.82762 1.88986 1.93088 1.82765 1.89388 1.80520 1.99626 2.00206 1.96065 1.91326 1.94141 1.86087 1.89783 1.88671 1.81888 1.96043 1.93272 1.94463 1.93490 1.87343 1.86994 1.87197 1.89801 1.98475 1.91142 1.92489 1.86210 1.93258 1.87158 1.95782 1.95835 1.88009 1.92415 1.92889 1.90189 1.91233 1.92666 1.86923 1.94897 1.95834 1.91987 1.87845 1.87964 1.87523 2.10799 2.12206 2.05285 1.97972 1.89943 1.92533 1.89317 1.91214 1.84914 2.13729 2.10007 2.04558 2.13134 2.06652 2.08497 2.11141 2.06273 2.10904 2.09158 2.11729 2.07415 2.18843 2.01557 2.07907 1.84731 1.94208 1.88709 1.84794 1.96667 1.96960 1.85835 1.95116 1.87560 1.96053 1.94054 1.87670 1.81721 1.95520 1.90404 1.98632 1.91689 1.88285 1.81836 1.92656 1.95937 1.91265 1.97144 1.87564 1.79559 1.91328 1.97235 1.92204 1.97425 1.88520 3.16176 3.14606 3.18562 3.11835 1.39277 -2.95618 -0.81052 -3.04307 -0.90593 1.17564 -0.01724 3.10750 -2.91890 1.36479 -0.80751 3.08742 0.81287 -1.14824 -1.08214 2.92649 0.96538 1.06432 -1.21024 3.11183 1.24016 -0.70855 -2.89814 -0.77057 -2.71928 1.37431 -2.95847 1.37600 -0.81359 0.99663 -1.06887 3.12868 2.92799 0.86249 -1.22315 -1.18224 3.03544 0.94980 -1.05418 1.05659 -3.14013 -2.98156 -0.87079 1.21567 1.06389 -3.10853 -1.02206 1.02608 -3.13957 -1.05940 -3.13096 -1.01342 1.06674 -1.00237 1.11517 -3.08786 -0.59934 -2.70677 1.48206 -2.79497 1.38078 -0.71357 1.35118 -0.75626 -2.85061 -0.87107 -3.11944 1.12055 -3.03960 0.99522 -1.04798 1.21821 -1.03016 -3.07336 2.97148 0.85478 -1.19469 -1.17087 2.99561 0.94614 0.87213 -1.24458 2.98913 2.88349 0.81824 -1.34397 -1.19710 3.02084 0.85863 0.87176 -1.19349 2.92749 -0.45173 2.71645 -2.67667 0.49151 1.57305 -1.54196 -1.66600 2.48215 0.43545 0.35735 -1.77768 2.45880 2.54321 0.40818 -1.63852 -2.96482 -0.90074 1.25414 -0.86867 1.19542 -2.93289 1.16178 -3.05732 -0.90244 0.14138 2.26046 -1.90344 2.25935 -1.90475 0.21453 -1.93854 0.18055 2.29983 0.74492 -1.36407 2.89742 2.87146 0.76247 -1.25923 -1.35726 2.81693 0.79523 0.04387 -3.12214 -3.12328 -0.00611 3.12671 0.01384 0.01090 -3.10197 -0.18585 2.97944 1.92666 -1.19124 -2.34556 0.81973 0.00156 -3.13476 3.11999 -0.01634 -0.01093 -3.13298 3.10164 -0.02040 3.12284 -0.00134 -0.02416 3.13485 -3.11998 0.00588 0.00255 3.12841 -2.01297 2.12308 0.06774 0.05032 -2.09682 2.13103 2.21122 0.06408 -1.99125 1.53800 -0.61607 -2.69952 -0.46111 -2.61518 1.58455 -2.62017 1.50895 -0.57451 0.37820 -1.67373 2.51724 2.51946 0.46752 -1.62468 -1.65965 2.57160 0.47939 0.69579 -1.34877 2.83066 2.82948 0.78492 -1.31883 -1.34094 2.89769 0.79393 -0.66160 1.37674 -2.79518 1.39992 -2.84493 -0.73366 -2.79270 -0.75436 1.35691</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">0.000020 0.000003 0.003126 0.000467</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.226180e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 19 19 20 20 21 21 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">8 46 11 47 22 24 5 8 9 14 6 10 29 7 13 30 11 15 31 12 18 11 32 33 12 34 35 36 37 38 16 39 40 41 42 43 17 19 17 44 45 20 23 21 48 22 49 22 50 51 25 26 52 27 53 54 28 55 56 28 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.4936 0.992 1.4884 0.9916 1.4066 1.4884 1.558 1.5835 1.5397 1.5514 1.5355 1.5477 1.1117 1.5676 1.5448 1.1114 1.5545 1.5431 1.114 1.568 1.4718 1.5532 1.1076 1.1115 1.5646 1.1034 1.1071 1.1113 1.1029 1.1028 1.541 1.1064 1.109 1.103 1.104 1.1048 1.4247 1.4241 1.5282 1.1106 1.1077 1.4197 1.2327 1.4044 1.0928 1.4125 1.0956 1.4157 1.0945 1.0743 1.5546 1.5528 1.1073 1.5586 1.1039 1.104 1.5477 1.1032 1.1089 1.5506 1.1074 1.1041 1.1064 1.1044</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="123">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">8 11 22 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 13 6 6 6 11 11 15 1 1 1 4 4 12 4 4 4 11 11 32 5 5 5 12 12 34 2 2 2 7 7 9 8 8 8 10 10 37 6 6 6 16 16 39 4 4 4 41 41 42 7 7 17 13 13 13 17 17 44 15 15 16 15 15 21 17 17 22 19 19 22 3 3 20 3 3 3 25 25 26 24 24 24 27 27 53 24 24 24 28 28 55 25 25 25 28 28 57 26 26 26 27 27 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 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 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">46 47 24 8 9 14 9 14 14 6 10 29 10 29 29 7 13 30 13 30 30 11 15 31 15 31 31 4 12 18 12 18 18 11 32 33 32 33 33 12 34 35 34 35 35 7 9 36 9 36 36 10 37 38 37 38 38 16 39 40 39 40 40 41 42 43 42 43 43 17 19 19 17 44 45 44 45 45 16 20 20 21 48 48 22 49 49 22 50 50 20 21 21 25 26 52 26 52 52 27 53 54 53 54 54 28 55 56 55 56 56 28 57 58 57 58 58 27 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="123">108.4213 108.1625 118.7768 99.8716 107.7039 113.7097 115.6384 108.9828 110.6434 112.1069 103.9151 105.9584 119.4345 107.7744 106.7959 110.4809 113.1061 109.1007 108.1014 108.738 107.1803 112.2644 109.7726 106.6052 114.6958 104.7148 108.2799 110.6314 104.7163 108.5121 103.4315 114.3764 114.7095 112.3361 109.6222 111.2346 106.6204 108.738 108.1 104.2134 112.3243 110.7363 111.4185 110.8635 107.339 107.1393 107.2541 108.749 113.7177 109.517 110.2881 106.6909 110.7306 107.2323 112.1761 112.2031 107.7207 110.2423 110.5163 108.9719 109.5689 110.3914 107.0993 111.6697 112.2046 110.0004 107.6263 107.6949 107.4423 120.7798 121.5845 117.6189 113.4285 108.8278 110.3146 108.4715 109.5587 105.9473 122.457 120.3255 117.2035 122.1173 118.403 119.4595 120.9747 118.1856 120.839 119.8387 121.3122 118.8399 125.3881 115.4831 119.122 105.8443 111.2725 108.1188 105.884 112.68 112.8495 106.4771 111.7926 107.4634 112.3347 111.1776 107.529 104.1234 112.0235 109.0932 113.803 109.8308 107.8798 104.1829 110.3852 112.2638 109.587 112.9555 107.4656 102.885 109.6214 113.0053 110.1218 113.1191 108.0131</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A124 A125 A126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">8 18 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">18 23 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">23 51 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.1522</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.2407</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">182.5212</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="208">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="208">46 46 46 47 47 47 24 24 22 22 22 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 29 29 29 4 4 4 6 6 6 29 29 29 5 5 5 13 13 13 30 30 30 5 5 5 7 7 7 30 30 30 6 6 6 15 15 15 31 31 31 6 6 11 11 31 31 1 1 1 4 4 4 18 18 18 4 4 4 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 6 6 6 39 39 39 40 40 40 7 7 19 19 7 7 17 17 13 13 44 44 45 45 15 15 16 16 15 15 48 48 17 17 49 49 19 19 50 50 3 3 3 26 26 26 52 52 52 3 3 3 25 25 25 52 52 52 24 24 24 53 53 53 54 54 54 24 24 24 55 55 55 56 56 56 25 25 25 57 57 57 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="208">1 1 1 2 2 2 3 3 3 3 3 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 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="208">8 8 8 11 11 11 22 22 24 24 24 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="208">4 12 18 7 9 36 20 21 25 26 52 6 10 29 6 10 29 6 10 29 1 12 18 1 12 18 1 12 18 11 32 33 11 32 33 11 32 33 41 42 43 41 42 43 41 42 43 7 13 30 7 13 30 7 13 30 12 34 35 12 34 35 12 34 35 11 15 31 11 15 31 11 15 31 16 39 40 16 39 40 16 39 40 2 9 36 2 9 36 2 9 36 17 19 17 19 17 19 10 37 38 10 37 38 10 37 38 2 7 36 2 7 36 2 7 36 8 37 38 8 37 38 8 37 38 17 44 45 17 44 45 17 44 45 16 20 16 20 21 48 21 48 15 20 15 20 15 20 22 49 22 49 22 50 22 50 3 21 3 21 3 20 3 20 27 53 54 27 53 54 27 53 54 28 55 56 28 55 56 28 55 56 28 57 58 28 57 58 28 57 58 27 59 60 27 59 60 27 59 60 26 59 60 26 59 60 26 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="208">79.8092 -169.3663 -46.4288 -174.3685 -51.92 67.345 -0.9955 178.042 -167.2247 78.2059 -46.2547 176.8977 46.5746 -65.7889 -61.9995 167.6773 55.3139 60.983 -69.3401 178.2964 71.0617 -40.5916 -166.0455 -44.1457 -155.799 78.7471 -169.5005 78.8462 -46.6077 57.1023 -61.2427 179.2596 167.7623 49.4174 -70.0804 -67.7397 173.9154 54.4176 -60.396 60.5427 -179.9125 -170.8273 -49.8887 69.6562 60.9613 -178.1 -58.5552 58.7895 -179.8815 -60.6984 -179.3912 -58.0623 61.1208 -57.4323 63.8967 -176.9202 -34.3457 -155.0921 84.9114 -160.1472 79.1065 -40.89 77.4103 -43.336 -163.3325 -49.9115 -178.7345 64.1994 -174.1624 57.0146 -60.0514 69.7952 -59.0278 -176.0938 170.2477 48.9718 -68.4553 -67.09 171.6341 54.2069 49.963 -71.3129 171.26 165.2153 46.8874 -76.9984 -68.5845 173.0876 49.2017 49.9514 -68.3765 167.7377 -25.8754 155.6521 -153.3537 28.1738 90.1371 -88.3354 -95.4643 142.204 24.9371 20.4658 -101.8659 140.8673 145.7053 23.3736 -93.8933 -169.8752 -51.6133 71.8535 -49.7739 68.4879 -168.0452 66.5616 -175.1765 -51.7097 8.11 129.5282 -109.0468 129.4603 -109.1215 12.3035 -111.0607 10.3575 131.7824 42.696 -78.1393 166.0267 164.5347 43.6994 -72.1346 -77.7516 161.413 45.579 2.5192 -178.8816 -178.9494 -0.3501 179.1433 0.7875 0.6245 -177.7314 -10.6658 170.6937 110.3703 -68.2703 -134.41 46.9495 0.0906 -179.6108 178.7617 -0.9397 -0.6269 -179.5071 177.712 -1.1681 178.9268 -0.0786 -1.3797 179.6149 -178.7629 0.3388 0.1449 179.2466 -115.3733 121.5986 3.8349 2.8469 -120.1812 122.0551 126.6595 3.6314 -114.1322 88.1636 -35.2522 -154.6247 -26.3811 -149.7969 90.8306 -150.0873 86.4969 -32.8756 21.6897 -95.8776 144.2473 144.3777 26.8103 -93.0647 -95.0671 147.3655 27.4905 39.8402 -77.3027 162.1646 162.0903 44.9474 -75.5853 -76.8589 165.9982 45.4655 -37.9036 78.8838 -160.1513 80.2135 -162.9991 -42.0343 -160.006 -43.2186</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="208">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.596842"
                                 y3="-0.190537"
                                 z3="1.015579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.351759"
                                 y3="-2.770323"
                                 z3="1.057269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.758741"
                                 y3="-0.932035"
                                 z3="0.443959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.584736"
                                 y3="-0.140613"
                                 z3="-0.429967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.920822"
                                 y3="0.966604"
                                 z3="0.446688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.398715"
                                 y3="0.908356"
                                 z3="0.304648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.890933"
                                 y3="-0.453242"
                                 z3="0.864864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.105522"
                                 y3="0.243227"
                                 z3="-0.272234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.178013"
                                 y3="-1.495948"
                                 z3="0.153172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.665673"
                                 y3="2.252593"
                                 z3="0.04889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.641023"
                                 y3="-1.637227"
                                 z3="0.199517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.124482"
                                 y3="1.794868"
                                 z3="-0.167484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.691542"
                                 y3="2.042938"
                                 z3="1.058584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.206801"
                                 y3="-0.060796"
                                 z3="-1.914683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.616309"
                                 y3="-0.531254"
                                 z3="0.727979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.80628"
                                 y3="2.021433"
                                 z3="0.738457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.399125"
                                 y3="0.636947"
                                 z3="0.688685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.975781"
                                 y3="-0.288237"
                                 z3="-1.30941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.267152"
                                 y3="-1.780986"
                                 z3="0.710566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.80078"
                                 y3="0.55529"
                                 z3="0.58502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.64715"
                                 y3="-1.885911"
                                 z3="0.609992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.407776"
                                 y3="-0.701021"
                                 z3="0.543065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.712385"
                                 y3="-0.728299"
                                 z3="-2.154746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.685236"
                                 y3="0.200838"
                                 z3="0.400016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.049559"
                                 y3="-0.470948"
                                 z3="0.626151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.690316"
                                 y3="0.839393"
                                 z3="-0.999569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.9767"
                                 y3="0.051993"
                                 z3="-0.481187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.063266"
                                 y3="0.535304"
                                 z3="-1.623742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.181531"
                                 y3="0.75664"
                                 z3="1.519147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.122597"
                                 y3="0.976443"
                                 z3="-0.777459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.11933"
                                 y3="-0.507358"
                                 z3="1.964017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.576147"
                                 y3="-1.599317"
                                 z3="1.18536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.616539"
                                 y3="-2.323697"
                                 z3="-0.430254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.598292"
                                 y3="3.021813"
                                 z3="0.834514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.245448"
                                 y3="2.699178"
                                 z3="-0.867284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.227465"
                                 y3="-1.858538"
                                 z3="-0.807654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.569041"
                                 y3="2.254103"
                                 z3="-1.063282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.764462"
                                 y3="2.082015"
                                 z3="0.690217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.121883"
                                 y3="3.022526"
                                 z3="0.780797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.852302"
                                 y3="1.939257"
                                 z3="2.149076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.118797"
                                 y3="-0.082976"
                                 z3="-2.05573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.56857"
                                 y3="0.864558"
                                 z3="-2.378031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.630264"
                                 y3="-0.896632"
                                 z3="-2.482168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.986601"
                                 y3="2.516455"
                                 z3="-0.240069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.351584"
                                 y3="2.633217"
                                 z3="1.487028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.800183"
                                 y3="-1.146462"
                                 z3="1.014012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.814616"
                                 y3="-3.568222"
                                 z3="0.74667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.673169"
                                 y3="-2.699529"
                                 z3="0.794011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.391032"
                                 y3="1.463026"
                                 z3="0.544057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.14888"
                                 y3="-2.848774"
                                 z3="0.590981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.345157"
                                 y3="-1.10363"
                                 z3="-2.880827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.406214"
                                 y3="0.908161"
                                 z3="1.202845">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.444808"
                                 y3="-0.266752"
                                 z3="1.632739">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.928262"
                                 y3="-1.572654"
                                 z3="0.558343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.871965"
                                 y3="0.421399"
                                 z3="-1.614848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.512208"
                                 y3="1.925302"
                                 z3="-0.939052">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-8.600597"
                                 y3="0.881681"
                                 z3="-0.10506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-8.672781"
                                 y3="-0.730081"
                                 z3="-0.825914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.966595"
                                 y3="-0.249596"
                                 z3="-2.395372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-7.483166"
                                 y3="1.420037"
                                 z3="-2.128088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a46" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a47" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a57" order="S"/>
                           <bond atomRefs2="a27 a58" order="S"/>
                           <bond atomRefs2="a28 a59" order="S"/>
                           <bond atomRefs2="a28 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 32 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.26569999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H32O3/c1-3-25(27)13-12-21-20-10-8-16-14-18(28-17-6-4-5-7-17)9-11-19(16)23(20)22(26)15-24(21,25)2/h1,9,11,14,17,20-23,26-27H,4-8,10,12-13,15H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,14,18,27,28,25,26,16,21,13,19,10,12,20,9,17,24,22,15,6,5,11,7,4,8,2,1,3/E:(4,5)(6,7)/CRV:1.2,3.2,9.3,11.3,14.3,16.3,18.3,19.3/rA:60OOOCCCCCCCCCCCC3CC3C2C3C3C3C3C2CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s2s7s9;s8s10;s6;s4;s7;s13;s15s16;s8;s15;s17;s19;s3s20s21;s18;s3;s24;s24;s25;s26s27;s5;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s2;s19;s20;s21;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5124496 0.0683832 0.0655220</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-9.94476 -9.93887 -9.91128 -9.90763 -9.90007 -9.89615 -9.89445 -9.89355 -9.89304 -9.89154 -9.89092 -9.88829 -9.88669 -9.88633 -9.88539 -9.88473 -9.88448 -9.88413 -9.88272 -9.88026 -9.87969 -9.87490 -9.87213 -0.96114 -0.94865 -0.93687 -0.79028 -0.77402 -0.75514 -0.73207 -0.71303 -0.69969 -0.68924 -0.67093 -0.65291 -0.64516 -0.64307 -0.63278 -0.61962 -0.60545 -0.56839 -0.55346 -0.54390 -0.53466 -0.51833 -0.51212 -0.50079 -0.49337 -0.48582 -0.48403 -0.46597 -0.46041 -0.45361 -0.44055 -0.43555 -0.42562 -0.41612 -0.41425 -0.40021 -0.39932 -0.38739 -0.37838 -0.37669 -0.36956 -0.36657 -0.35714 -0.35503 -0.35349 -0.34448 -0.34067 -0.33872 -0.32679 -0.32128 -0.31965 -0.31655 -0.31333 -0.30593 -0.30193 -0.29680 -0.29623 -0.29489 -0.29331 -0.29106 -0.28995 -0.28434 -0.27152 -0.26629 -0.26499 -0.26125 -0.25569 -0.25068 -0.24714 -0.24385 -0.24026 -0.22247 -0.21045 -0.20238 -0.16881</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="241">-0.01880 -0.00814 -0.00176 0.00678 0.04417 0.05266 0.06008 0.07750 0.08365 0.08764 0.08995 0.09398 0.09916 0.10643 0.10886 0.11324 0.11525 0.11663 0.11742 0.12044 0.12309 0.13086 0.13328 0.13583 0.13966 0.14113 0.14538 0.14921 0.14996 0.15132 0.15808 0.16249 0.16714 0.16965 0.17246 0.17685 0.18007 0.18805 0.18920 0.19274 0.19614 0.19859 0.20190 0.20644 0.21068 0.21520 0.22136 0.22757 0.23182 0.24057 0.24077 0.24294 0.24325 0.24911 0.25032 0.25577 0.25901 0.25970 0.26187 0.26584 0.27299 0.27774 0.28472 0.28767 0.29072 0.29283 0.29819 0.30377 0.30569 0.30625 0.30918 0.31156 0.31708 0.31972 0.32467 0.33290 0.34352 0.34725 0.35280 0.35661 0.36214 0.36722 0.37814 0.37992 0.38545 0.38751 0.39038 0.39582 0.40385 0.40724 0.40832 0.41258 0.41715 0.42022 0.42749 0.43295 0.43373 0.43896 0.44335 0.44517 0.45425 0.45589 0.45901 0.46094 0.46493 0.46884 0.47602 0.47807 0.49044 0.49422 0.50004 0.51284 0.51424 0.53082 0.53295 0.53983 0.54527 0.55027 0.55731 0.56774 0.57115 0.57970 0.59148 0.59531 0.60624 0.61412 0.61740 0.62454 0.63276 0.63898 0.64106 0.64916 0.67316 0.68258 0.69031 0.69710 0.72101 0.73373 0.75064 0.76717 0.78465 0.80662 0.82690 0.83990 0.85487 0.85636 0.88002 0.88237 0.89233 0.89596 0.90396 0.91222 0.92405 0.92785 0.93657 0.94222 0.95125 0.95458 0.95625 0.96227 0.97314 0.98060 0.98543 0.99459 0.99767 1.01029 1.01614 1.02013 1.02877 1.04393 1.05265 1.06258 1.06778 1.08082 1.09766 1.10446 1.11253 1.12190 1.12669 1.12971 1.13435 1.14839 1.15880 1.17039 1.18219 1.19560 1.20028 1.21129 1.21420 1.22452 1.25362 1.26290 1.26926 1.27709 1.28635 1.30333 1.32264 1.36727 1.38094 1.39001 1.40141 1.41573 1.41847 1.46051 1.47424 1.49176 1.51541 1.56919 1.65564 1.69172 1.79483 1.82782 1.87121 22.34863 22.43867 22.46335 22.54070 22.57505 22.58665 22.59969 22.60801 22.61742 22.62547 22.63790 22.66059 22.68013 22.68217 22.69032 22.69640 22.70490 22.72354 22.73683 22.75228 22.75859 22.78407 22.79601 22.79611 22.85677 41.54633 41.58151 41.60914</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="344">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344</array>
                     <array dataType="xsd:string"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                                 z3="0.676302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.82023"
                                 y3="1.995363"
                                 z3="0.822588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.427861"
                                 y3="0.597248"
                                 z3="0.715866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.091801"
                                 y3="-0.352036"
                                 z3="-1.164276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.303093"
                                 y3="-1.831112"
                                 z3="0.552752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.841983"
                                 y3="0.509292"
                                 z3="0.626135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.701566"
                                 y3="-1.919287"
                                 z3="0.458351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.485923"
                                 y3="-0.741418"
                                 z3="0.498354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.894538"
                                 y3="-0.930427"
                                 z3="-1.899532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.772996"
                                 y3="0.247957"
                                 z3="0.504005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.20466"
                                 y3="-0.316365"
                                 z3="0.724372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.820298"
                                 y3="1.010877"
                                 z3="-0.84761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-8.031236"
                                 y3="0.069303"
                                 z3="-0.53947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.960095"
                                 y3="0.318111"
                                 z3="-1.632612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.227485"
                                 y3="0.791029"
                                 z3="1.446041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.08997"
                                 y3="1.041392"
                                 z3="-0.750311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.175153"
                                 y3="-0.573743"
                                 z3="1.877347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.553879"
                                 y3="-1.56393"
                                 z3="1.159978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.673839"
                                 y3="-2.31253"
                                 z3="-0.468611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.596654"
                                 y3="3.073313"
                                 z3="0.750049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.182829"
                                 y3="2.716859"
                                 z3="-0.944986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.295866"
                                 y3="-1.811758"
                                 z3="-0.91461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.485129"
                                 y3="2.209215"
                                 z3="-1.288477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.819336"
                                 y3="2.231053"
                                 z3="0.461071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.116869"
                                 y3="2.983433"
                                 z3="0.933533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.852412"
                                 y3="1.778286"
                                 z3="2.219268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.227555"
                                 y3="-0.140194"
                                 z3="-2.166952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.627393"
                                 y3="0.932297"
                                 z3="-2.418038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.831424"
                                 y3="-0.833669"
                                 z3="-2.519823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.978525"
                                 y3="2.522402"
                                 z3="-0.142083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.371037"
                                 y3="2.581961"
                                 z3="1.583833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.774416"
                                 y3="-0.987081"
                                 z3="1.221416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.941692"
                                 y3="-3.636241"
                                 z3="0.544129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.706047"
                                 y3="-2.746433"
                                 z3="0.559055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.421081"
                                 y3="1.438945"
                                 z3="0.653666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.205951"
                                 y3="-2.886762"
                                 z3="0.371805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.600228"
                                 y3="-1.415311"
                                 z3="-2.548322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.430195"
                                 y3="0.882563"
                                 z3="1.344197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.657639"
                                 y3="0.067317"
                                 z3="1.655043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.117009"
                                 y3="-1.412294"
                                 z3="0.824459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.847145"
                                 y3="0.993038"
                                 z3="-1.367007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.085021"
                                 y3="2.070685"
                                 z3="-0.656851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-8.600431"
                                 y3="1.001838"
                                 z3="-0.35836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-8.757942"
                                 y3="-0.713501"
                                 z3="-0.818932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.599243"
                                 y3="-0.645886"
                                 z3="-2.038317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-7.334129"
                                 y3="0.925012"
                                 z3="-2.476042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a46" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a47" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a57" order="S"/>
                           <bond atomRefs2="a27 a58" order="S"/>
                           <bond atomRefs2="a28 a59" order="S"/>
                           <bond atomRefs2="a28 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 32 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.26569999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H32O3/c1-3-25(27)13-12-21-20-10-8-16-14-18(28-17-6-4-5-7-17)9-11-19(16)23(20)22(26)15-24(21,25)2/h1,9,11,14,17,20-23,26-27H,4-8,10,12-13,15H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,14,18,27,28,25,26,16,21,13,19,10,12,20,9,17,24,22,15,6,5,11,7,4,8,2,1,3/E:(4,5)(6,7)/CRV:1.2,3.2,9.3,11.3,14.3,16.3,18.3,19.3/rA:60OOOCCCCCCCCCCCC3CC3C2C3C3C3C3C2CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s2s7s9;s8s10;s6;s4;s7;s13;s15s16;s8;s15;s17;s19;s3s20s21;s18;s3;s24;s24;s25;s26s27;s5;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s2;s19;s20;s21;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5085115 0.0670256 0.0640113</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= 318 318 318 319 319 MxSgAt= 60 MxSgA2= 60.</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 27028 NPrTT= 136144 LenC2= 21348 LenP2D= 64989.</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= 344 RedAO= T EigKep= 3.75D-04 NBF= 344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 318 318 318 319 319 MxSgAt= 60 MxSgA2= 60.</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">-1195.27819399863</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.43905487026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160860871640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.81185337457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.372798504302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.82612591638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014272541813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.84130293186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015177015484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.84315013193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001847200069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.84327546649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125334557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.84329838537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022918879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.84351145845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000213073079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.84354917796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037719508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.84353608624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013091714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.84355069619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014609949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.84355132171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000625513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.84355132805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.84355132845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.84355132857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.84355132852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000048</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">-1195.84355133</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.190900273200e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.091411069148e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.051739887236e+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=      377806 IEndB=      377806 NGot=   939524096 MDV=   939281611</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939281611 LenY=   939162834</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.00836031e-01 2.71949994e-01 -8.45874516e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">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 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">0.008012144 0.002874207 0.026718046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009829495 -0.010712511 0.018744120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009457867 -0.008060381 0.002453330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004730624 0.003959910 0.002605192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000717769 -0.001999106 -0.000591867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002745241 0.001776662 0.006438921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007788830 0.004435552 -0.003057534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004522649 0.002674578 -0.002262741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005429755 0.004294731 0.001444176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004694464 0.004687421 0.003463080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001509227 0.000033382 0.003331232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004097053 0.010199057 -0.003717101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000579728 0.004149916 -0.001514658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005465749 0.004076707 -0.003135675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003001301 -0.002181730 0.002145383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000589364 0.012421461 0.000953795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002031039 0.005228993 0.000285812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026628310 0.016338872 0.026498181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002559143 -0.015555456 -0.001151190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002012497 -0.004029729 0.000820595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001734059 0.004076136 -0.000217332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000117167 -0.009283064 -0.001190579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013469120 -0.009168472 -0.014681153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001755639 -0.009862961 0.003587889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007187313 -0.001886774 0.004320524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004322483 0.008234073 -0.004839039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011563149 0.001363880 0.000761905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003384719 -0.001597103 -0.010586046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000823791 -0.000517633 -0.007605725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000248291 0.001961529 0.006632711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004451547 0.000709879 -0.007837011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004869895 0.002221319 -0.000814825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000621850 -0.004724660 -0.004325717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000037373 0.001645893 0.001040206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001921176 -0.000472297 -0.002943487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000604705 0.005577067 -0.001705129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000864015 0.000212288 -0.001962639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001015337 -0.004348482 -0.002233870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000116138 0.000784177 -0.001160893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000821288 -0.002919953 0.000802845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002846979 -0.001513500 -0.001808355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002125808 0.004679402 -0.002698865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003180433 -0.004531051 -0.001483093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001167703 0.000316420 0.000290345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000719976 -0.000543727 -0.001294631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001664914 -0.011808981 -0.001549356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008471355 -0.012001959 -0.005763029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000452474 0.004687862 -0.000099985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003389493 0.006959714 -0.000754336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003630689 -0.003766162 0.000059426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020753372 -0.012152538 -0.023635884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001639152 0.001864378 0.000600905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001172428 0.000853993 0.002332683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003250592 0.005115885 -0.001358877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000317908 0.000616412 0.002379966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000265450 0.002871476 0.000794349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000195809 0.002134963 0.000341137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001906326 -0.000586955 -0.000197124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000203661 -0.000933377 0.000165300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001232338 0.001120370 -0.001834310</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.026718046</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006466058</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.86452554065</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.86454534040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019799754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.86454524448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000095929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.86454539899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.86454540512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.86454540665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.86454540690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.86454540692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1195.86454541</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.189679401390e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.038147935392e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.025742340904e+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=      377806 IEndB=      377806 NGot=   939524096 MDV=   939281611</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939281611 LenY=   939162834</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                     <array dataType="xsd:string" dictRef="x:label" size="344">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.189679401390D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17402.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  2 10:21:00 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">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 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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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">60  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="344">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="344">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  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|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="344">1.13240 0.85933 0.94908 0.92850 1.31320 1.06503 1.04389 0.50848 0.28823 0.35830 1.13237 0.85942 0.94370 0.93625 1.24633 0.98035 1.20418 0.46247 0.23988 0.45422 1.13235 0.85931 0.94446 0.91556 0.98586 1.13436 1.30399 0.20848 0.33495 0.47334 1.17439 0.81379 0.71913 0.55398 0.83158 0.87014 0.86390 -0.04974 -0.02082 -0.10242 1.17430 0.81391 0.71530 0.62620 0.87511 0.84694 0.90571 0.02201 0.01920 0.11473 1.17430 0.81396 0.71613 0.61631 0.87188 0.85415 0.89607 0.04006 0.04048 0.10674 1.17430 0.81390 0.71937 0.60858 0.86564 0.86024 0.90175 0.03201 0.06101 0.14477 1.17450 0.81371 0.73995 0.57925 0.88386 0.90538 0.71861 0.04929 0.09590 -0.01141 1.17428 0.81402 0.71802 0.68562 0.86224 0.88243 0.92513 0.14016 0.17139 0.24104 1.17428 0.81417 0.72059 0.64733 0.84896 0.89553 0.91667 0.12272 0.17276 0.25092 1.17448 0.81394 0.73838 0.59086 0.88752 0.75814 0.87745 0.08768 0.06937 0.16997 1.17431 0.81411 0.72382 0.65219 0.88902 0.82319 0.94193 0.13998 0.08796 0.25518 1.17427 0.81413 0.71847 0.67212 0.86547 0.90020 0.89924 0.08067 0.20239 0.18975 1.17421 0.81423 0.71879 0.74491 0.92611 0.92726 0.86617 0.24008 0.26146 0.15733 1.17435 0.81379 0.74494 0.47997 0.88618 0.91386 0.79208 -0.06377 -0.14455 0.21832 1.17425 0.81413 0.72070 0.66520 0.87961 0.88032 0.91728 0.14065 0.16214 0.22701 1.17439 0.81375 0.74859 0.45830 0.91497 0.90052 0.76255 -0.17197 -0.10748 0.21185 1.17454 0.81369 0.76669 0.20308 0.86644 0.82500 0.85787 0.04899 0.13777 0.08088 1.17437 0.81396 0.75169 0.57245 0.92883 0.94808 0.74304 -0.01313 0.18038 0.24359 1.17426 0.81395 0.73873 0.57258 0.92064 0.91342 0.81905 0.10928 0.19437 0.29986 1.17432 0.81405 0.74412 0.57412 0.92431 0.91975 0.79134 0.09436 0.15725 0.26331 1.17445 0.81396 0.77408 0.31128 0.76502 0.96456 0.80611 -0.04826 -0.11931 0.19166 1.17451 0.81402 0.74342 0.57239 0.87346 0.83172 0.85307 0.22193 0.23975 0.22901 1.17451 0.81400 0.74809 0.57285 0.82845 0.77130 0.92177 0.03242 0.05592 0.11223 1.17430 0.81419 0.72485 0.64623 0.84507 0.92471 0.89229 0.09480 0.22505 0.15233 1.17431 0.81421 0.72655 0.62899 0.91010 0.89506 0.85490 0.19909 0.16833 0.07770 1.17433 0.81428 0.72630 0.61213 0.89075 0.91482 0.84229 0.14319 0.21709 0.08222 1.17432 0.81425 0.72582 0.62299 0.85102 0.91031 0.88986 0.08900 0.20218 0.14936 0.51290 0.23363 0.51704 0.24288 0.50884 0.25687 0.50963 0.25697 0.51323 0.28191 0.51613 0.26463 0.51588 0.25303 0.51776 0.25773 0.51379 0.24584 0.50980 0.24615 0.51658 0.26262 0.51427 0.26350 0.51343 0.25751 0.51288 0.25243 0.50986 0.25500 0.51209 0.27006 0.51356 0.26115 0.48674 0.17053 0.48968 0.17332 0.51067 0.20114 0.51754 0.23533 0.51321 0.24331 0.49922 0.21395 0.52015 0.25100 0.51531 0.27061 0.50922 0.24187 0.51332 0.23037 0.51219 0.28944 0.51522 0.28228 0.51533 0.26610 0.51268 0.26895 0.51525 0.26401</matrix>
                  </module>
               </property>
               <property>
                  <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="60">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">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 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="60">-0.446444 -0.459167 -0.292664 0.346059 -0.113418 -0.130091 -0.181573 0.050974 -0.614327 -0.563921 -0.167805 -0.501680 -0.516708 -0.830554 0.184826 -0.581282 0.294526 0.225061 -0.343275 -0.556144 -0.456930 0.366446 -0.553285 -0.031550 -0.493817 -0.449242 -0.417389 -0.429098 0.253474 0.240077 0.234289 0.233393 0.204861 0.219235 0.231092 0.224514 0.240367 0.244050 0.220798 0.222238 0.229058 0.234685 0.235142 0.217854 0.225290 0.342723 0.336995 0.288192 0.247130 0.243473 0.286831 0.228853 0.214088 0.248906 0.256306 0.198372 0.202504 0.218566 0.218375 0.220741</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.22829325e-01 4.11960318e-01 -8.41855916e-01</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">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5664 1.0471 -2.1398</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4486</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-156.9492 -157.3859 -170.5509</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-18.2041 -7.2947 4.5811</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.6795 4.2428 -8.9222 -18.2041 -7.2947 4.5811</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-72.7120 -18.4883 -30.3838 39.9632 -26.1014 -57.2702 19.1478 6.8450 -14.9574 -1.3307</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18668.5922 -1842.8078 -1113.9217 -729.6241 -162.8378 -159.1161 33.0443 243.5268 35.8564 -3349.0561 -3311.3190 -524.6170 81.9488 85.2028 -98.3871</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">-1195.8645454</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.309E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.027E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.4790623,3.1543999,-6.6334622,-13.5342701,-5.4234319,3.4059459</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C25H32O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2228293 0.4119603 -0.8418559</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.57279112"
                        y3="-0.01759857"
                        z3="1.16201029">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000707 0.000001248 0.000004686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000005200 0.000002746 -0.000001836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000020070 0.000014790 0.000004126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003569 0.000000950 -0.000001148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001082 -0.000001116 -0.000001990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000188 -0.000007413 0.000000122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000333 0.000004981 -0.000003598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000005539 0.000001304 0.000002701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000006129 -0.000002140 0.000002669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000004631 0.000007115 0.000004496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000006019 -0.000004347 0.000007563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004048 0.000000703 0.000004324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000006881 0.000001708 -0.000001123</array>
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               <formula convention="iupac:inchi"
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      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               </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">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H32O3)]</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="5.57279"
                        y3="-0.0176"
                        z3="1.16201"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.38715"
                        y3="-2.89926"
                        z3="0.90816"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.87673"
                        y3="-0.93768"
                        z3="0.42379"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.63311"
                        y3="-0.11164"
                        z3="-0.46091"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.9345"
                        y3="0.98917"
                        z3="0.39208"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.40384"
                        y3="0.9018"
                        z3="0.30671"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.90624"
                        y3="-0.5009"
                        z3="0.79872"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.14795"
                        y3="0.29131"
                        z3="-0.23614"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.21621"
                        y3="-1.48008"
                        z3="0.10845"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.64652"
                        y3="2.2963"
                        z3="-0.03184"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.67466"
                        y3="-1.66961"
                        z3="0.12041"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.12275"
                        y3="1.85748"
                        z3="-0.30797"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.68722"
                        y3="1.98552"
                        z3="1.14241"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.30789"
                        y3="-0.02735"
                        z3="-1.97548"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.62981"
                        y3="-0.58229"
                        z3="0.6763"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.82023"
                        y3="1.99536"
                        z3="0.82259"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.42786"
                        y3="0.59725"
                        z3="0.71587"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.0918"
                        y3="-0.35204"
                        z3="-1.16428"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.30309"
                        y3="-1.83111"
                        z3="0.55275"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.84198"
                        y3="0.50929"
                        z3="0.62614"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.70157"
                        y3="-1.91929"
                        z3="0.45835"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.48592"
                        y3="-0.74142"
                        z3="0.49835"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.89454"
                        y3="-0.93043"
                        z3="-1.89953"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.7730"
                        y3="0.24796"
                        z3="0.50401"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.20466"
                        y3="-0.31637"
                        z3="0.72437"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.8203"
                        y3="1.01088"
                        z3="-0.84761"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-8.03124"
                        y3="0.0693"
                        z3="-0.53947"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.9601"
                        y3="0.31811"
                        z3="-1.63261"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.22749"
                        y3="0.79103"
                        z3="1.44604"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.08997"
                        y3="1.04139"
                        z3="-0.75031"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.17515"
                        y3="-0.57374"
                        z3="1.87735"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.55388"
                        y3="-1.56393"
                        z3="1.15998"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.67384"
                        y3="-2.31253"
                        z3="-0.46861"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.59665"
                        y3="3.07331"
                        z3="0.75005"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.18283"
                        y3="2.71686"
                        z3="-0.94499"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.29587"
                        y3="-1.81176"
                        z3="-0.91461"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.48513"
                        y3="2.20921"
                        z3="-1.28848"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.81934"
                        y3="2.23105"
                        z3="0.46107"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.11687"
                        y3="2.98343"
                        z3="0.93353"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.85241"
                        y3="1.77829"
                        z3="2.21927"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.22756"
                        y3="-0.14019"
                        z3="-2.16695"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.62739"
                        y3="0.9323"
                        z3="-2.41804"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.83142"
                        y3="-0.83367"
                        z3="-2.51982"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.97853"
                        y3="2.5224"
                        z3="-0.14208"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.37104"
                        y3="2.58196"
                        z3="1.58383"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.77442"
                        y3="-0.98708"
                        z3="1.22142"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.94169"
                        y3="-3.63624"
                        z3="0.54413"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.70605"
                        y3="-2.74643"
                        z3="0.55906"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.42108"
                        y3="1.43895"
                        z3="0.65367"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.20595"
                        y3="-2.88676"
                        z3="0.37181"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.60023"
                        y3="-1.41531"
                        z3="-2.54832"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.4302"
                        y3="0.88256"
                        z3="1.3442"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.65764"
                        y3="0.06732"
                        z3="1.65504"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.11701"
                        y3="-1.41229"
                        z3="0.82446"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.84715"
                        y3="0.99304"
                        z3="-1.36701"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.08502"
                        y3="2.07069"
                        z3="-0.65685"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-8.60043"
                        y3="1.00184"
                        z3="-0.35836"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-8.75794"
                        y3="-0.7135"
                        z3="-0.81893"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.59924"
                        y3="-0.64589"
                        z3="-2.03832"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-7.33413"
                        y3="0.92501"
                        z3="-2.47604"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a46" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a47" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a28 a60" order="S"/>
               </bondArray>
               <formula concise="C 25 H 32 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.26569999999975</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/C25H32O3/c1-3-25(27)13-12-21-20-10-8-16-14-18(28-17-6-4-5-7-17)9-11-19(16)23(20)22(26)15-24(21,25)2/h1,9,11,14,17,20-23,26-27H,4-8,10,12-13,15H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,14,18,27,28,25,26,16,21,13,19,10,12,20,9,17,24,22,15,6,5,11,7,4,8,2,1,3/E:(4,5)(6,7)/CRV:1.2,3.2,9.3,11.3,14.3,16.3,18.3,19.3/rA:60OOOCCCCCCCCCCCC3CC3C2C3C3C3C3C2CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s2s7s9;s8s10;s6;s4;s7;s13;s15s16;s8;s15;s17;s19;s3s20s21;s18;s3;s24;s24;s25;s26s27;s5;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s2;s19;s20;s21;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;/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-1432.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=000194889-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">000194889</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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 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="60">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 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="60">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000389 0.000067 0.055663 0.015504</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.815656e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2626.8616450255</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">800</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">103</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">103</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">C25H32O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.592097"
                                 y3="0.09024"
                                 z3="-1.24924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.383682"
                                 y3="2.911932"
                                 z3="-0.785226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.84383"
                                 y3="0.861264"
                                 z3="-0.209551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.694674"
                                 y3="0.104262"
                                 z3="0.425479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.98589"
                                 y3="-0.973889"
                                 z3="-0.447819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.457136"
                                 y3="-0.907519"
                                 z3="-0.319958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.931713"
                                 y3="0.505741"
                                 z3="-0.748779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.207368"
                                 y3="-0.272738"
                                 z3="0.14753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.24827"
                                 y3="1.48695"
                                 z3="-0.08392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.722828"
                                 y3="-2.286726"
                                 z3="-0.089148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.704975"
                                 y3="1.658717"
                                 z3="-0.049374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.20096"
                                 y3="-1.840662"
                                 z3="0.164244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.730613"
                                 y3="-1.969412"
                                 z3="-1.174906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.410157"
                                 y3="-0.037199"
                                 z3="1.94397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.601386"
                                 y3="0.564762"
                                 z3="-0.583972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.767748"
                                 y3="-2.00818"
                                 z3="-0.816869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.387429"
                                 y3="-0.621911"
                                 z3="-0.644863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.168206"
                                 y3="0.348482"
                                 z3="1.073309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.284645"
                                 y3="1.80048"
                                 z3="-0.398771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.799583"
                                 y3="-0.553743"
                                 z3="-0.515624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.681037"
                                 y3="1.868886"
                                 z3="-0.265262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.453416"
                                 y3="0.684054"
                                 z3="-0.326886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.983633"
                                 y3="0.909945"
                                 z3="1.807723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.729042"
                                 y3="-0.331225"
                                 z3="-0.308736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.171992"
                                 y3="0.223711"
                                 z3="-0.471904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.732699"
                                 y3="-1.14184"
                                 z3="1.015664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.96098"
                                 y3="-0.215945"
                                 z3="0.798319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.858958"
                                 y3="-0.490588"
                                 z3="1.853936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.249021"
                                 y3="-0.735281"
                                 z3="-1.501273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.172579"
                                 y3="-1.087967"
                                 z3="0.739177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.17149"
                                 y3="0.619722"
                                 z3="-1.830707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.557361"
                                 y3="1.611785"
                                 z3="-1.14016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.71184"
                                 y3="2.303836"
                                 z3="0.510384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.660896"
                                 y3="-3.036211"
                                 z3="-0.896632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.287777"
                                 y3="-2.74463"
                                 z3="0.820114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.351904"
                                 y3="1.759829"
                                 z3="0.999467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.59267"
                                 y3="-2.222486"
                                 z3="1.121956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.881165"
                                 y3="-2.178692"
                                 z3="-0.635299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.176331"
                                 y3="-2.968966"
                                 z3="-1.012795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.865307"
                                 y3="-1.722404"
                                 z3="-2.247614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.334052"
                                 y3="0.056165"
                                 z3="2.167133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.751478"
                                 y3="-1.008045"
                                 z3="2.34374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.939035"
                                 y3="0.755501"
                                 z3="2.502964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.895031"
                                 y3="-2.57073"
                                 z3="0.132212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.331938"
                                 y3="-2.573976"
                                 z3="-1.584035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.781623"
                                 y3="1.063509"
                                 z3="-1.279313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.939584"
                                 y3="3.642063"
                                 z3="-0.409639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.697882"
                                 y3="2.722384"
                                 z3="-0.387915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.369137"
                                 y3="-1.488565"
                                 z3="-0.561254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.193394"
                                 y3="2.826733"
                                 z3="-0.131389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.700796"
                                 y3="1.379878"
                                 z3="2.454931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.401531"
                                 y3="-0.931746"
                                 z3="-1.179524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.64502"
                                 y3="-0.132189"
                                 z3="-1.40364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.098824"
                                 y3="1.323439"
                                 z3="-0.535183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.746527"
                                 y3="-1.130934"
                                 z3="1.510099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.990874"
                                 y3="-2.197289"
                                 z3="0.794229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-8.524625"
                                 y3="-1.148115"
                                 z3="0.5989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-8.688524"
                                 y3="0.547951"
                                 z3="1.124088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.49803"
                                 y3="0.462661"
                                 z3="2.284224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-7.204207"
                                 y3="-1.131196"
                                 z3="2.684616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a46" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a47" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a57" order="S"/>
                           <bond atomRefs2="a27 a58" order="S"/>
                           <bond atomRefs2="a28 a59" order="S"/>
                           <bond atomRefs2="a28 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 32 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.26569999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H32O3/c1-3-25(27)13-12-21-20-10-8-16-14-18(28-17-6-4-5-7-17)9-11-19(16)23(20)22(26)15-24(21,25)2/h1,9,11,14,17,20-23,26-27H,4-8,10,12-13,15H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,14,18,27,28,25,26,16,21,13,19,10,12,20,9,17,24,22,15,6,5,11,7,4,8,2,1,3/E:(4,5)(6,7)/CRV:1.2,3.2,9.3,11.3,14.3,16.3,18.3,19.3/rA:60OOOCCCCCCCCCCCC3CC3C2C3C3C3C3C2CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s2s7s9;s8s10;s6;s4;s7;s13;s15s16;s8;s15;s17;s19;s3s20s21;s18;s3;s24;s24;s25;s26s27;s5;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s2;s19;s20;s21;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5085114 0.0670256 0.0640113</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= 27028 NPrTT= 136144 LenC2= 21348 LenP2D= 64989.</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= 344 RedAO= T EigKep= 3.75D-04 NBF= 344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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= 316 319 319 319 319 MxSgAt= 60 MxSgA2= 60.</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">-1195.33054656124</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.47589165051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145345089263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.83044359985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.354551949344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.84823916886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017795569011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.86247484150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014235672632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.86431153139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001836689891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.86446974582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000158214434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.86449603765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026291829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.86451080491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014767258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.86449452279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016282117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.86453530005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040777260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.86453294707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002352982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.86453560668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002659615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.86453568729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.86453569011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.86453569026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.86453569028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.86453569031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-1195.86453569</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">1.189679382160e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.038147938821e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.025742375945e+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=      378382 IEndB=      378382 NGot=   939524096 MDV=   939281035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939281035 LenY=   939162258</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=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 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=1111111111</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= 939523148 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= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</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= 920000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</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= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 4.31D+02 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 1.36D+02 2.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 5.62D-01 9.10D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 1.82D-04 1.31D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">107 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 2.63D-08 1.10D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 2.16D-12 1.69D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 2.15D-15 2.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 860 with 183 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 275.59 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">377.839 10.183 249.951 11.363 9.478 198.986</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">526.860 23.376 471.478 18.082 28.704 363.372</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">PT11290.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  2 11:08:37 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-18.77215 -18.76663 -18.75787 -9.98190 -9.95063 -9.94820 -9.94515 -9.91823 -9.91736 -9.91188 -9.90180 -9.90072 -9.89826 -9.89799 -9.89795 -9.89312 -9.89257 -9.89254 -9.89218 -9.89052 -9.88849 -9.88845 -9.88747 -9.88692 -9.88650 -9.88589 -9.88202 -9.87936 -0.94643 -0.93482 -0.92420 -0.78835 -0.76998 -0.75305 -0.73082 -0.71112 -0.69721 -0.68544 -0.66774 -0.65058 -0.64247 -0.63811 -0.63061 -0.61948 -0.60715 -0.56776 -0.55079 -0.54242 -0.53353 -0.51594 -0.51334 -0.49966 -0.48702 -0.48507 -0.48191 -0.46043 -0.45587 -0.44888 -0.43763 -0.43311 -0.42552 -0.41540 -0.41361 -0.40097 -0.39969 -0.38833 -0.37737 -0.37462 -0.37113 -0.36560 -0.35784 -0.35191 -0.34460 -0.34345 -0.34003 -0.33667 -0.32809 -0.32115 -0.31960 -0.31797 -0.31357 -0.30920 -0.30480 -0.30111 -0.29805 -0.29515 -0.29274 -0.29140 -0.28941 -0.28675 -0.27758 -0.26872 -0.26624 -0.26542 -0.25759 -0.25207 -0.24893 -0.24517 -0.24051 -0.22541 -0.21418 -0.20263 -0.17262</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="241">-0.02240 -0.01837 -0.00846 -0.00333 0.03796 0.04535 0.06463 0.07359 0.08444 0.08540 0.08801 0.09006 0.09314 0.09676 0.10172 0.10828 0.11113 0.11243 0.11467 0.11506 0.11895 0.12794 0.12887 0.13094 0.13320 0.13981 0.14346 0.14728 0.14833 0.14909 0.15376 0.15780 0.16339 0.16603 0.16856 0.17104 0.17312 0.17946 0.18473 0.18784 0.19273 0.19433 0.19819 0.20168 0.20576 0.20914 0.21197 0.21481 0.21594 0.22153 0.22572 0.23026 0.23284 0.23741 0.23926 0.24337 0.24778 0.25315 0.25695 0.26183 0.26936 0.27591 0.27737 0.28053 0.28491 0.28738 0.28816 0.29911 0.30104 0.30383 0.30733 0.31012 0.31405 0.31987 0.32486 0.32987 0.33475 0.33975 0.34415 0.34773 0.35496 0.35614 0.36582 0.37330 0.37563 0.38054 0.38881 0.39117 0.39708 0.39949 0.40427 0.40753 0.41146 0.42064 0.42253 0.42552 0.42990 0.43302 0.43945 0.44235 0.44504 0.45000 0.45276 0.45656 0.46089 0.46495 0.47133 0.47750 0.48190 0.48600 0.50047 0.50810 0.51067 0.52074 0.52619 0.53184 0.53494 0.54499 0.55069 0.55518 0.56589 0.57745 0.58509 0.58624 0.60206 0.60566 0.61441 0.62392 0.62565 0.63232 0.63634 0.64166 0.66316 0.67334 0.67822 0.68770 0.71662 0.72844 0.73842 0.76296 0.78566 0.80766 0.82057 0.82490 0.84023 0.85081 0.86344 0.86814 0.87041 0.89389 0.90468 0.90864 0.91257 0.92008 0.92837 0.93690 0.94020 0.95130 0.95991 0.96488 0.96730 0.97689 0.97747 0.99015 1.00630 1.01251 1.01565 1.01833 1.03399 1.04360 1.05605 1.06281 1.08130 1.08302 1.09199 1.10033 1.10872 1.11639 1.12024 1.12780 1.13982 1.15489 1.16186 1.17449 1.17845 1.19947 1.20057 1.21389 1.21926 1.22909 1.24581 1.25989 1.26445 1.27110 1.27296 1.28417 1.31938 1.34004 1.35288 1.35938 1.37879 1.39177 1.41875 1.45870 1.46056 1.47902 1.50275 1.56022 1.64660 1.67275 1.77188 1.79466 1.86155 22.34346 22.42689 22.46746 22.53313 22.57043 22.58705 22.59634 22.60252 22.61925 22.62089 22.63163 22.65184 22.66719 22.66894 22.68272 22.68324 22.69280 22.71786 22.72538 22.73988 22.75397 22.76807 22.77600 22.78347 22.83708 41.53490 41.56553 41.60018</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="60">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">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 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="60">-0.446418 -0.459171 -0.292641 0.345584 -0.113185 -0.129944 -0.181521 0.051063 -0.614073 -0.563765 -0.167882 -0.501840 -0.516779 -0.830587 0.184971 -0.581260 0.294428 0.225073 -0.343347 -0.556215 -0.456924 0.366493 -0.553300 -0.031665 -0.493791 -0.449221 -0.417442 -0.429091 0.253423 0.240002 0.234243 0.233365 0.204817 0.219216 0.231040 0.224525 0.240399 0.244072 0.220804 0.222247 0.229096 0.234711 0.235165 0.217850 0.225301 0.342713 0.337002 0.288218 0.247147 0.243471 0.286831 0.228873 0.214088 0.248917 0.256309 0.198379 0.202520 0.218576 0.218385 0.220746</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">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 C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.103706 -0.122169 -0.292641 0.345584 0.140238 0.110058 0.052723 0.051063 -0.175890 -0.113509 0.056643 -0.017369 -0.073728 -0.131615 0.184971 -0.138109 0.294428 0.225073 -0.055129 -0.309068 -0.213453 0.366493 -0.266469 0.197208 -0.030786 0.005467 0.003653 0.010040</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.49076245e-01 -4.38699930e-01 8.20906139e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.77839308e+02 1.01826252e+01 2.49951462e+02 1.13632548e+01 9.47762898e+00 1.98985655e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.2830 -0.0004 0.0006 0.0008 4.6729 6.0552 19.8255 27.3226 42.7038</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="174">19.8099 26.9967 42.6347 51.5498 70.4158 75.6769 91.0690 93.4653 112.6318 123.7190 155.1856 169.7039 177.6233 197.0984 210.3227 219.3982 227.8649 239.9309 246.4614 265.9093 274.2259 294.4833 298.6801 311.6970 328.1027 333.8633 356.8052 371.6272 387.4570 393.5602 410.3938 428.0349 446.3505 456.9920 468.7102 473.5161 487.7041 498.0390 536.9375 562.9906 567.6156 575.2115 591.4940 597.2397 631.4133 635.6842 643.1403 658.8770 665.1818 707.7344 713.8323 724.0558 784.2517 788.7700 807.0805 815.8669 819.3771 839.0660 850.1840 856.8286 868.2179 890.5681 895.8580 905.7525 913.7158 920.0629 923.3724 936.9782 944.0666 950.9819 965.6461 972.8295 985.2015 996.4111 1001.3205 1013.6327 1018.8766 1024.1142 1040.1820 1055.5964 1057.7156 1065.8420 1075.9518 1093.5288 1101.6802 1110.9131 1125.4779 1143.9955 1148.5606 1154.0039 1161.8361 1164.4849 1170.9795 1175.3602 1184.9240 1196.6182 1204.9110 1220.0419 1222.4124 1223.8667 1232.4329 1237.6100 1246.2075 1257.7108 1262.8863 1271.5149 1278.2088 1280.1034 1285.8969 1291.7657 1297.0738 1304.0888 1307.3513 1312.5215 1314.5945 1320.2832 1322.0687 1332.6209 1335.1983 1337.3303 1340.7097 1349.8299 1372.7173 1379.2661 1386.7254 1392.1799 1414.3867 1453.7452 1457.1646 1459.6724 1460.4462 1465.1316 1468.1462 1474.7361 1477.4916 1481.3344 1486.1085 1493.6956 1494.9206 1579.2175 1615.1026 2127.3251 2928.0839 2949.9569 2951.5790 2953.2999 2961.7390 2968.1826 2977.5815 2980.4583 2990.4934 2990.8328 2995.6395 3000.1227 3003.7516 3011.2873 3020.3753 3031.3671 3032.4681 3039.2809 3058.5852 3060.7126 3067.5193 3076.2759 3079.3585 3087.1056 3087.5467 3097.3121 3135.2831 3149.0499 3169.1471 3428.3801 3544.5669 3548.6272</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="174">4.6548 3.3084 3.4259 4.3978 3.4787 3.6558 3.4165 4.4534 3.3658 3.1009 4.4828 2.8726 4.0444 3.0766 1.9079 2.1650 1.5872 2.4536 3.5708 2.9532 1.1511 3.1442 3.8363 1.2214 2.7593 3.2192 4.3196 3.4729 3.4530 3.3947 3.9243 3.8110 3.4260 3.4681 2.8806 3.2724 3.4074 4.4233 4.2540 2.9193 2.6350 3.4206 4.2936 3.3998 1.8595 2.0771 2.8208 1.2504 2.2820 3.9894 3.4178 3.1739 2.6414 2.2388 1.8713 2.8454 1.9957 1.5264 1.7065 1.9964 1.7023 2.4583 3.5216 2.6328 2.1728 2.0968 2.2050 1.7748 3.2835 2.7768 2.5133 2.0857 1.3922 2.2822 3.2501 1.5456 2.4105 2.1682 1.9923 2.3656 1.7053 2.3817 2.9206 2.1722 2.1297 2.1097 2.1216 1.8838 1.4950 1.5134 1.5200 1.8753 1.5374 1.6460 1.5707 1.7127 1.4984 1.4214 1.5200 1.2717 1.4304 1.9504 2.2863 1.5856 1.2393 1.4485 1.3510 1.4589 1.3359 1.3863 1.3391 1.2646 1.3935 1.3721 1.3902 1.4739 1.5703 1.4856 1.3553 1.3930 1.3419 1.4177 3.5389 1.9067 1.6249 1.2039 3.7883 1.0888 1.1126 1.0741 1.0802 1.0804 1.0835 1.0903 1.0738 1.1059 1.0521 1.0823 2.4785 7.8507 6.4065 6.0848 1.0789 1.0782 1.0667 1.0640 1.0821 1.0769 1.0706 1.0694 1.0384 1.0631 1.0621 1.0791 1.0624 1.0936 1.0659 1.0644 1.0940 1.1017 1.0985 1.0998 1.0992 1.1026 1.0987 1.0986 1.1041 1.1043 1.0899 1.0884 1.0960 1.1581 1.0660 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="174">0.0011 0.0014 0.0037 0.0069 0.0102 0.0123 0.0167 0.0229 0.0252 0.0280 0.0636 0.0487 0.0752 0.0704 0.0497 0.0614 0.0486 0.0832 0.1278 0.1230 0.0510 0.1607 0.2016 0.0699 0.1750 0.2114 0.3240 0.2826 0.3054 0.3098 0.3894 0.4114 0.4021 0.4267 0.3729 0.4323 0.4775 0.6464 0.7226 0.5452 0.5002 0.6668 0.8851 0.7145 0.4368 0.4945 0.6874 0.3198 0.5949 1.1773 1.0261 0.9804 0.9572 0.8207 0.7182 1.1159 0.7894 0.6331 0.7268 0.8636 0.7560 1.1487 1.6652 1.2726 1.0688 1.0458 1.1077 0.9180 1.7242 1.4796 1.3808 1.1630 0.7962 1.3350 1.9200 0.9356 1.4743 1.3398 1.2701 1.5531 1.1241 1.5941 1.9921 1.5304 1.5229 1.5340 1.5834 1.4526 1.1619 1.1874 1.2089 1.4983 1.2421 1.3397 1.2994 1.4449 1.2817 1.2465 1.3383 1.1223 1.2801 1.7601 2.0920 1.4778 1.1646 1.3797 1.3005 1.4085 1.3014 1.3630 1.3274 1.2671 1.4033 1.3926 1.4155 1.5137 1.6171 1.5545 1.4235 1.4679 1.4212 1.5220 3.9290 2.1372 1.8410 1.3747 4.4652 1.3557 1.3919 1.3484 1.3574 1.3664 1.3761 1.3971 1.3811 1.4298 1.3690 1.4227 3.2635 11.5357 9.8462 16.2242 5.4499 5.5281 5.4750 5.4677 5.5923 5.5900 5.5922 5.5970 5.4712 5.6029 5.6155 5.7224 5.6475 5.8425 5.7292 5.7627 5.9273 5.9959 6.0546 6.0703 6.0941 6.1479 6.1381 6.1687 6.2015 6.2415 6.3124 6.3589 6.4855 8.0197 7.8910 7.9102</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="174">0.2250 0.1257 1.1448 0.3977 0.0336 0.1714 0.4445 0.0782 0.2419 0.7480 2.6677 0.2632 1.2681 1.8661 1.8961 1.0776 0.9325 2.5066 5.6775 1.3936 253.0121 0.9999 10.0510 48.6870 1.0213 11.3501 1.7648 8.2404 9.0284 4.0115 19.3691 8.8796 4.9835 2.8094 0.3443 1.8016 2.6291 3.8032 8.3586 0.9574 4.1979 10.2953 3.5670 4.6894 27.0327 30.1725 18.6584 59.2627 0.0408 0.2819 3.9200 2.0134 8.8142 1.8109 1.4915 11.1534 3.8331 4.4103 29.4883 6.2823 32.9824 12.2616 19.9457 18.1706 26.3906 3.5692 9.7403 1.9842 70.6919 11.8623 113.0357 8.5031 10.6336 22.8057 15.0863 7.0771 6.2557 29.7045 6.7511 21.6297 6.5757 7.2362 7.1294 6.0983 9.7461 4.0191 7.8883 25.1915 0.3220 20.4397 10.9572 25.0902 0.0290 33.8484 35.2479 3.2716 48.8031 7.7920 6.1543 21.3047 19.7367 52.7543 84.3677 12.7944 7.1669 16.0373 9.5520 20.1649 0.3533 5.6481 15.3695 3.5926 2.9111 1.7795 1.1456 6.4030 10.8813 11.6570 6.2993 27.2586 3.9662 1.3753 27.8893 2.6897 1.7163 25.7054 13.1817 3.6187 7.7764 9.6507 16.2738 1.3656 7.3905 7.1104 9.6911 20.4060 6.9007 6.6151 170.7428 11.2609 92.0263 4.7434 3.3269 5.9737 44.2198 27.0246 19.5891 14.5496 50.3946 10.6958 17.7362 47.2383 37.6187 41.9282 29.5243 38.9123 41.4521 22.9210 26.3762 55.9981 38.7715 23.3437 21.8596 25.5928 20.9628 41.1106 67.3621 18.7945 19.4158 2.9233 17.0732 79.9234 4.7057 8.2428</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="60">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 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>
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                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
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                  <bond atomRefs2="a5 a10" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
