<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239757</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="4.10153"
                        y3="2.92082"
                        z3="1.15146"/>
                  <atom elementType="F"
                        id="a2"
                        x3="6.10173"
                        y3="2.71946"
                        z3="0.49185"/>
                  <atom elementType="F"
                        id="a3"
                        x3="4.54085"
                        y3="2.93829"
                        z3="-0.91827"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.66488"
                        y3="0.7399"
                        z3="-0.17055"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.03842"
                        y3="2.77448"
                        z3="0.60071"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.24653"
                        y3="-1.37148"
                        z3="0.08691"/>
                  <atom elementType="N"
                        id="a7"
                        x3="5.71013"
                        y3="-0.10682"
                        z3="0.14426"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.64612"
                        y3="-1.2394"
                        z3="0.47274"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.23468"
                        y3="0.11507"
                        z3="-0.03862"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.2956"
                        y3="-1.5291"
                        z3="-0.19531"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.30565"
                        y3="-0.40001"
                        z3="0.21031"/>
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                        id="a12"
                        x3="1.0999"
                        y3="-0.60229"
                        z3="-0.44794"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.29958"
                        y3="1.22829"
                        z3="0.45451"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.87907"
                        y3="1.00507"
                        z3="-0.09025"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.63871"
                        y3="0.07502"
                        z3="0.63722"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.80677"
                        y3="-2.23613"
                        z3="0.30331"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.73458"
                        y3="-2.88613"
                        z3="0.25505"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.06857"
                        y3="-1.40792"
                        z3="0.63961"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.60311"
                        y3="-2.03498"
                        z3="-0.22574"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.61636"
                        y3="-3.1557"
                        z3="-0.40947"/>
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                        id="a21"
                        x3="-3.40429"
                        y3="0.18153"
                        z3="-1.56158"/>
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                        x3="2.04952"
                        y3="0.47554"
                        z3="0.17757"/>
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                        x3="1.06124"
                        y3="-0.39832"
                        z3="-1.9745"/>
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                        y3="-2.33866"
                        z3="-0.00557"/>
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                        z3="0.12515"/>
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                        id="a26"
                        x3="3.88031"
                        y3="-1.28023"
                        z3="0.07378"/>
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                        id="a27"
                        x3="4.66496"
                        y3="0.83688"
                        z3="0.17216"/>
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                        id="a28"
                        x3="-5.76294"
                        y3="2.10912"
                        z3="-0.10239"/>
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                        id="a29"
                        x3="4.85077"
                        y3="2.3027"
                        z3="0.22449"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.86433"
                        y3="2.56266"
                        z3="-0.99812"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.45772"
                        y3="-1.14255"
                        z3="1.57426"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.41854"
                        y3="-1.53343"
                        z3="-1.3044"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.15888"
                        y3="-0.47447"
                        z3="1.31805"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.28517"
                        y3="1.26417"
                        z3="1.55994"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.68186"
                        y3="2.22146"
                        z3="0.14298"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.87838"
                        y3="1.18117"
                        z3="-1.18468"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.21505"
                        y3="1.77955"
                        z3="0.33875"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.64766"
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                        z3="1.63854"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.70312"
                        y3="-3.10623"
                        z3="0.96916"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.8526"
                        y3="-2.62995"
                        z3="-0.72566"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.44406"
                        y3="-3.6964"
                        z3="0.00214"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.62555"
                        y3="-2.91282"
                        z3="1.35669"/>
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                        id="a43"
                        x3="-5.86868"
                        y3="-1.57028"
                        z3="-0.10679"/>
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                        id="a44"
                        x3="-5.49303"
                        y3="-1.69365"
                        z3="1.61472"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.47535"
                        y3="-3.31816"
                        z3="-1.50111"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.02914"
                        y3="-4.11153"
                        z3="-0.02469"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.46894"
                        y3="-0.04869"
                        z3="-2.08374"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.16521"
                        y3="-0.52576"
                        z3="-1.91148"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.72466"
                        y3="1.18059"
                        z3="-1.87578"/>
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                        id="a50"
                        x3="1.77649"
                        y3="0.63944"
                        z3="1.24634"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.87558"
                        y3="1.45007"
                        z3="-0.32452"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.0623"
                        y3="-0.5116"
                        z3="-2.40918"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.4026"
                        y3="-1.12372"
                        z3="-2.46352"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.69966"
                        y3="0.6012"
                        z3="-2.24139"/>
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                        id="a55"
                        x3="3.26227"
                        y3="-3.35867"
                        z3="0.11158"/>
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                        id="a56"
                        x3="6.70161"
                        y3="0.08503"
                        z3="0.16414"/>
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                        id="a57"
                        x3="-7.8280"
                        y3="2.11414"
                        z3="-0.71045"/>
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                        id="a58"
                        x3="-6.68111"
                        y3="2.26856"
                        z3="-2.04306"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.97298"
                        y3="3.65747"
                        z3="-0.9633"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a56" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a30 a59" order="S"/>
               </bondArray>
               <formula concise="C23H29F3N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">393.2535095999997</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/C23H29F3N2O2/c1-12(29)30-19-7-6-16-14-5-4-13-10-18-15(20(28-27-18)23(24,25)26)11-22(13,3)17(14)8-9-21(16,19)2/h10,14,16-17,19,28H,4-9,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,21,23,20,17,16,18,14,13,24,22,28,19,10,25,8,11,26,15,27,9,12,29,1,2,3,6,7,5,4/E:(24,25,26)/CRV:10.3,12.3,13.3,15.3,18.3,20.3,27.2,29.1/rA:59FFFOO1N2NCCCCCCCCCCCC3CCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s10;s11;s9;s11s13;s4s9;s8;s10;s15s16;s12;s17s19;s9;s12;s12;s19;s22;s6s24s25;s7s25;s4s5;s1s2s3s27;s28;s8;s10;s11;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;s24;s7;s30;s30;s30;/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-14681.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=000239757.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">000239757</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="59">18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="59">1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 2 3 4 4 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 27 28 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">29 29 29 15 28 28 7 26 27 56 9 10 16 31 13 15 21 11 17 32 12 14 33 19 22 23 14 34 35 36 37 18 38 18 39 40 20 41 42 43 44 20 24 45 46 47 48 49 25 50 51 52 53 54 26 55 26 27 29 30 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.3426 1.3454 1.3438 1.4655 1.3744 1.2091 1.3482 1.3693 1.4084 1.0101 1.5628 1.5343 1.5392 1.1217 1.5352 1.5587 1.5338 1.5554 1.5359 1.1159 1.5652 1.5471 1.1199 1.5347 1.5668 1.5406 1.5377 1.1061 1.1089 1.1085 1.1067 1.544 1.1064 1.5463 1.1005 1.1027 1.5295 1.1063 1.1073 1.1062 1.1012 1.5045 1.349 1.1126 1.11 1.0957 1.0962 1.0952 1.4749 1.1152 1.11 1.0972 1.0951 1.0959 1.4456 1.0891 1.4402 1.3999 1.4785 1.4903 1.1012 1.1009 1.1007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="125">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">15 7 6 6 27 9 9 9 10 10 16 8 8 8 13 13 15 8 8 8 11 11 17 10 10 10 12 12 14 11 11 11 19 19 22 9 9 9 14 14 34 11 11 11 13 13 36 4 4 4 9 9 18 8 8 8 18 18 39 10 10 10 20 20 41 15 15 15 16 16 43 12 12 20 17 17 17 19 19 45 9 9 9 47 47 48 12 12 12 25 25 50 12 12 12 52 52 53 19 19 26 22 22 26 6 6 24 7 7 25 4 4 5 1 1 1 2 2 3 28 28 28 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">4 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">28 26 27 56 56 10 16 31 16 31 31 13 15 21 15 21 21 11 17 32 17 32 32 12 14 33 14 33 33 19 22 23 22 23 23 14 34 35 34 35 35 13 36 37 36 37 37 9 18 38 18 38 38 18 39 40 39 40 40 20 41 42 41 42 42 16 43 44 43 44 44 20 24 24 19 45 46 45 46 46 47 48 49 48 49 49 25 50 51 50 51 51 52 53 54 53 54 54 26 55 55 26 27 27 24 25 25 25 29 29 5 30 30 2 3 27 3 27 27 57 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="125">118.3339 106.3193 111.9739 121.101 126.925 110.6498 103.9586 108.043 119.5722 107.2198 106.897 107.0949 100.0835 113.8336 115.3415 110.7857 109.3915 108.0353 111.1404 109.6645 109.4156 109.3979 109.162 111.5952 111.8832 107.043 111.6245 106.8407 107.5261 110.7452 106.707 112.1534 112.6857 105.9793 108.6461 110.0984 110.6388 110.4406 110.288 110.4244 104.845 113.9178 109.6249 109.7478 109.1045 108.3829 105.7341 112.3393 103.9847 107.4712 106.0293 112.8772 113.88 104.1543 111.984 111.4267 111.6363 111.1188 106.6259 110.5453 110.233 110.4239 109.7576 109.9391 105.8383 106.6722 109.9558 110.9708 111.3989 111.6004 106.297 117.5607 123.281 118.8328 113.2636 109.8809 109.2463 108.1623 110.8074 105.1604 111.6962 111.4523 110.8992 107.7505 107.7384 107.0948 113.3824 109.5923 109.1726 107.9403 111.0041 105.433 110.8544 111.7083 111.7365 107.6647 107.38 107.2755 119.7518 123.2859 116.9606 121.1204 133.3738 105.44 128.9817 110.1382 120.8689 106.1283 124.871 128.9969 122.2956 109.0316 128.6721 103.8311 103.9257 114.2514 103.7042 115.5312 114.1941 111.456 111.4806 110.8927 106.5464 108.0871 108.1896</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="203">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="203">28 28 28 15 15 26 26 7 7 6 6 56 56 10 10 10 16 16 16 31 31 31 9 9 9 16 16 16 31 31 31 9 9 9 10 10 10 31 31 31 8 8 8 15 15 15 21 21 21 8 8 8 13 13 13 21 21 21 8 8 8 13 13 13 15 15 15 8 8 8 17 17 17 32 32 32 8 8 8 11 11 11 32 32 32 10 10 10 14 14 14 33 33 33 10 10 10 12 12 12 33 33 33 11 11 22 22 23 23 11 11 11 19 19 19 23 23 23 11 11 11 19 19 19 22 22 22 9 9 9 34 34 34 35 35 35 4 4 4 9 9 9 38 38 38 8 8 8 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 12 12 12 24 24 24 12 12 20 20 12 12 50 50 51 51 19 19 55 55 22 22 27 27 22 22 26 26 7 7 7 25 25 25 4 4 4 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="203">4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="203">15 15 15 28 28 7 7 26 26 27 27 27 27 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="203">9 18 38 5 30 27 56 24 25 25 29 25 29 13 15 21 13 15 21 13 15 21 11 17 32 11 17 32 11 17 32 18 39 40 18 39 40 18 39 40 14 34 35 14 34 35 14 34 35 4 18 38 4 18 38 4 18 38 47 48 49 47 48 49 47 48 49 12 14 33 12 14 33 12 14 33 20 41 42 20 41 42 20 41 42 19 22 23 19 22 23 19 22 23 13 36 37 13 36 37 13 36 37 20 24 20 24 20 24 25 50 51 25 50 51 25 50 51 52 53 54 52 53 54 52 53 54 11 36 37 11 36 37 11 36 37 16 43 44 16 43 44 16 43 44 15 43 44 15 43 44 15 43 44 19 45 46 19 45 46 19 45 46 17 45 46 17 45 46 26 55 26 55 26 27 26 27 26 27 6 25 6 25 6 24 6 24 7 29 7 29 1 2 3 1 2 3 57 58 59 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="203">-81.5076 164.288 43.2404 -0.2741 -179.9937 0.0998 -179.9878 178.7755 0.0 -0.161 -179.5108 179.9329 0.5831 -66.0528 173.3158 56.7499 164.3692 43.7378 -72.8281 51.0437 -69.5877 173.8464 62.3231 -177.6291 -56.8385 -176.997 -56.9492 63.8414 -55.2793 64.7685 -174.4409 -36.205 -156.9944 83.672 -160.1817 79.0289 -40.3047 77.9408 -42.8486 -162.1822 59.2602 -62.9054 -178.5349 169.6452 47.4797 -68.1499 -65.4153 172.4191 56.7896 -147.8149 -34.8666 90.4704 97.6926 -149.3591 -24.0221 -27.967 84.9813 -149.6818 -54.2103 66.3792 -174.4036 66.5476 -172.8629 -53.6457 -165.2129 -44.6234 74.5938 -179.0821 -53.2009 64.3514 59.7919 -174.3269 -56.7746 -59.7515 66.1297 -176.3181 -179.5245 58.9496 -57.6423 -60.2991 178.175 61.5831 59.3895 -62.1364 -178.7284 -49.77 -172.7454 68.3977 -175.7935 61.2311 -57.6258 66.9195 -56.0559 -174.9128 50.3479 -72.2175 172.0675 176.213 53.6477 -62.0673 -66.9145 170.5201 54.8051 43.1098 -143.5289 162.5502 -24.0886 -78.754 94.6073 155.7647 35.0939 -79.9183 34.0087 -86.662 158.3258 -83.1177 156.2115 41.1994 178.0891 -61.8335 58.3537 -60.9531 59.1242 179.3114 60.3809 -179.5418 -59.3546 -53.5755 69.2747 -176.0473 68.7975 -168.3523 -53.6743 -175.7899 -52.9397 61.7383 132.2642 11.3374 -105.9779 13.6378 -107.289 135.3957 -111.0807 127.9925 10.6772 13.8542 133.855 -107.5044 134.8761 -105.1231 13.5175 -106.2306 13.7702 132.4108 52.6925 -68.3893 176.7246 174.4989 53.4171 -61.469 -69.4745 169.4436 54.5575 -45.1888 76.8575 -168.3646 141.1452 -96.8085 17.9695 2.0932 -177.4109 175.3746 -4.1295 -25.6235 157.7954 95.9765 -80.6046 -148.9406 34.4783 -169.1346 9.5261 10.4004 -170.939 -177.519 3.5899 -0.0966 -178.9877 177.1129 -3.5735 0.149 179.4625 -132.0899 -11.7086 108.4525 48.7139 169.0951 -70.7438 59.2646 -59.6497 179.7342 -120.4318 120.6539 0.0377</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">354</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 28441 NPrTT= 144633 LenC2= 22932 LenP2D= 70295.</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= 358 RedAO= T EigKep= 4.48D-04 NBF= 358</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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 11 out of a maximum of 354</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="171">0.00089 0.00187 0.00279 0.00336 0.00511 0.00527 0.00583 0.00625 0.00656 0.00888 0.00900 0.01062 0.01184 0.01422 0.01442 0.01497 0.01600 0.01681 0.01771 0.01784 0.02050 0.02165 0.02196 0.02288 0.02728 0.03185 0.03400 0.03630 0.03776 0.03852 0.04053 0.04269 0.04320 0.04413 0.04535 0.04547 0.04688 0.04747 0.04791 0.04807 0.04975 0.05008 0.05159 0.05217 0.05310 0.05333 0.05403 0.05523 0.05560 0.05566 0.05607 0.05698 0.05794 0.05954 0.06139 0.06249 0.06872 0.07037 0.07116 0.07300 0.07499 0.07545 0.07727 0.07909 0.08040 0.08051 0.08372 0.08593 0.09512 0.09522 0.09778 0.10079 0.10563 0.10789 0.10971 0.11477 0.11587 0.12730 0.13860 0.14098 0.14625 0.15687 0.15852 0.15958 0.15973 0.15982 0.15993 0.16001 0.16002 0.16039 0.16122 0.16226 0.16554 0.16754 0.18418 0.18942 0.19477 0.21223 0.21818 0.22475 0.23069 0.23793 0.23958 0.24841 0.24953 0.24992 0.25004 0.25032 0.25318 0.25478 0.25675 0.26279 0.26649 0.26812 0.27117 0.27908 0.28098 0.28343 0.28460 0.28564 0.28695 0.28987 0.29139 0.29357 0.30694 0.31031 0.31516 0.31683 0.32047 0.32178 0.32332 0.32601 0.32604 0.32770 0.32892 0.32960 0.32991 0.33002 0.33010 0.33058 0.33085 0.33458 0.33506 0.33564 0.33571 0.33600 0.33630 0.33704 0.33993 0.34026 0.34127 0.34188 0.34244 0.34343 0.34466 0.34918 0.35238 0.36226 0.37071 0.38502 0.41936 0.43879 0.45977 0.46917 0.49734 0.50730 0.53457 0.55781 0.56174 0.56386 0.98266</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.66058369D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00110432 0.00000150 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000137 0.00000013 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="391">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="391">2.68238 2.69041 2.69375 2.81932 2.64780 2.36606 2.61171 2.60067 2.63651 1.92427 2.95135 2.91468 2.93646 2.10901 2.92052 2.94195 2.93075 2.95461 2.91684 2.09975 2.99145 2.94430 2.10876 2.93503 2.97414 2.95402 2.93380 2.09574 2.09236 2.09082 2.08976 2.93749 2.09139 2.96276 2.08575 2.09089 2.91815 2.09144 2.09720 2.08644 2.08550 2.87129 2.59000 2.10128 2.09008 2.08433 2.08606 2.08685 2.83713 2.09892 2.08670 2.08813 2.08672 2.08775 2.74509 2.07068 2.70392 2.64351 2.79145 2.86181 2.08575 2.08597 2.07743 2.05464 1.80729 1.96606 2.09183 2.22518 1.98141 1.81988 1.84948 2.08400 1.85202 1.86189 1.88512 1.71580 1.97859 2.01890 1.93830 1.91826 1.89732 1.94393 1.90031 1.92037 1.91367 1.88806 1.98380 1.95877 1.83370 1.97081 1.84167 1.86083 1.92118 1.87306 1.96133 1.95688 1.85722 1.89547 1.93723 1.90471 1.93794 1.91403 1.91043 1.85776 1.98250 1.91617 1.91446 1.90431 1.88756 1.85428 1.98871 1.89760 1.87345 1.83856 1.90978 1.95755 1.81371 1.95674 1.93506 1.95364 1.93719 1.86895 1.93686 1.92339 1.90618 1.90996 1.91704 1.86919 1.83923 1.90652 1.93784 1.95089 1.95923 1.87065 2.04642 2.13494 2.09375 1.97544 1.88101 1.93493 1.89974 1.91333 1.85485 1.95123 1.95721 1.91660 1.88030 1.88337 1.87185 1.96785 1.89576 1.91118 1.88774 1.93947 1.85790 1.92023 1.95435 1.94169 1.88077 1.87834 1.88572 2.09655 2.11135 2.07394 2.10442 2.34571 1.82936 2.20995 1.95928 2.11347 1.86278 2.13046 2.28990 2.16023 1.92112 2.20182 1.86631 1.83273 1.97587 1.84987 1.94395 1.98520 1.92145 1.92268 1.91503 1.87172 1.91627 1.91631 -1.72823 2.51045 0.38921 0.01111 -3.12390 0.00436 3.13064 3.10541 -0.00259 -0.00451 -3.13642 -3.12937 0.02190 -1.06856 3.11110 1.08698 2.91864 0.81512 -1.20901 0.95718 -1.14634 3.11272 1.01842 3.13711 -1.06554 -3.10683 -0.98814 1.09239 -1.00582 1.11287 -3.08978 -0.58125 -2.69434 1.50105 -2.81588 1.35421 -0.73358 1.37127 -0.74182 -2.82961 0.98438 -1.12704 3.11366 2.88605 0.77463 -1.26786 -1.19537 2.97639 0.93390 -2.82417 -0.74580 1.36187 1.45821 -2.74661 -0.63893 -0.75369 1.32468 -2.85083 -1.12464 0.98934 3.06864 1.00146 3.11545 -1.08844 -3.02525 -0.91127 1.16802 3.12019 -0.89977 1.11543 0.98713 -3.03283 -1.01762 -1.08740 1.17582 -3.09216 -3.11632 1.04837 -1.00042 -1.01111 -3.12961 1.10479 1.07905 -1.03944 -3.08823 -0.83347 -2.96748 1.23314 -3.09062 1.05855 -1.02402 1.16656 -0.96746 -3.05003 0.89162 -1.24574 3.00607 -3.12165 1.02418 -1.00720 -1.10707 3.03875 1.00738 0.75766 -2.52043 2.84132 -0.43678 -1.37191 1.63317 2.76776 0.67580 -1.34651 0.65611 -1.43585 2.82502 -1.39110 2.80012 0.77781 -3.13537 -1.04428 1.06790 -1.03146 1.05963 -3.11138 1.07838 -3.11371 -1.00153 -0.93726 1.20663 -3.06671 1.16866 -2.97063 -0.96079 -3.08250 -0.93860 1.07124 2.54771 0.44924 -1.61009 0.40960 -1.68887 2.53499 -1.66647 2.51824 0.45892 0.10476 2.17376 -2.00671 2.21993 -1.99425 0.10846 -1.97609 0.09292 2.19563 0.93431 -1.16742 3.09257 3.06067 0.95895 -1.06425 -1.17519 3.00627 0.98307 -0.82787 1.26317 -2.99794 2.44685 -1.74529 0.27678 0.01913 -3.06596 3.02063 -0.06447 -0.52843 2.72090 1.56815 -1.46571 -2.68171 0.56762 -2.93646 0.16883 0.14984 -3.02805 -3.06203 0.11104 0.00001 -3.11010 3.04828 -0.10421 0.00259 3.13329 -2.26749 -0.16365 1.92543 0.88642 2.99026 -1.20385 1.02504 -1.03561 3.13589 -2.10977 2.11277 0.00108</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="391">2.68272 2.69054 2.69377 2.81928 2.64787 2.36602 2.61189 2.60077 2.63650 1.92425 2.95140 2.91451 2.93658 2.10905 2.92050 2.94190 2.93075 2.95444 2.91687 2.09979 2.99133 2.94425 2.10881 2.93498 2.97410 2.95404 2.93384 2.09567 2.09236 2.09085 2.08975 2.93749 2.09137 2.96272 2.08569 2.09094 2.91811 2.09143 2.09716 2.08640 2.08551 2.87127 2.58998 2.10127 2.09008 2.08428 2.08600 2.08682 2.83713 2.09891 2.08671 2.08812 2.08665 2.08773 2.74505 2.07064 2.70381 2.64356 2.79116 2.86175 2.08573 2.08596 2.07741 2.05454 1.80719 1.96607 2.09177 2.22524 1.98135 1.82002 1.84949 2.08388 1.85212 1.86182 1.88511 1.71567 1.97869 2.01909 1.93830 1.91810 1.89737 1.94381 1.90012 1.92031 1.91386 1.88818 1.98364 1.95887 1.83387 1.97067 1.84170 1.86086 1.92114 1.87310 1.96126 1.95709 1.85724 1.89528 1.93744 1.90467 1.93801 1.91407 1.91038 1.85752 1.98270 1.91619 1.91442 1.90431 1.88749 1.85414 1.98908 1.89729 1.87356 1.83856 1.90964 1.95752 1.81373 1.95684 1.93491 1.95377 1.93710 1.86894 1.93695 1.92340 1.90605 1.90985 1.91714 1.86924 1.83917 1.90647 1.93790 1.95072 1.95947 1.87063 2.04638 2.13499 2.09374 1.97564 1.88102 1.93478 1.89966 1.91334 1.85486 1.95115 1.95733 1.91660 1.88029 1.88341 1.87180 1.96781 1.89597 1.91101 1.88765 1.93952 1.85796 1.92011 1.95440 1.94167 1.88079 1.87838 1.88576 2.09649 2.11142 2.07393 2.10458 2.34549 1.82938 2.20982 1.95935 2.11353 1.86278 2.13032 2.29004 2.16015 1.92114 2.20187 1.86597 1.83258 1.97611 1.84992 1.94400 1.98530 1.92144 1.92265 1.91499 1.87170 1.91632 1.91634 -1.72644 2.51222 0.39114 0.01097 -3.12373 0.00417 3.13089 3.10587 -0.00230 -0.00450 -3.13699 -3.12984 0.02086 -1.06866 3.11085 1.08696 2.91863 0.81495 -1.20895 0.95718 -1.14650 3.11279 1.01873 3.13731 -1.06540 -3.10648 -0.98790 1.09258 -1.00556 1.11301 -3.08969 -0.58062 -2.69394 1.50150 -2.81522 1.35465 -0.73309 1.37195 -0.74137 -2.82911 0.98395 -1.12762 3.11336 2.88555 0.77397 -1.26823 -1.19593 2.97568 0.93347 -2.82441 -0.74621 1.36135 1.45799 -2.74700 -0.63944 -0.75393 1.32427 -2.85136 -1.12594 0.98805 3.06735 1.00024 3.11423 -1.08966 -3.02635 -0.91236 1.16694 3.12053 -0.89968 1.11571 0.98763 -3.03258 -1.01719 -1.08713 1.17584 -3.09195 -3.11612 1.04865 -1.00013 -1.01097 -3.12938 1.10503 1.07947 -1.03894 -3.08772 -0.83412 -2.96840 1.23245 -3.09113 1.05776 -1.02457 1.16606 -0.96823 -3.05056 0.89094 -1.24658 3.00541 -3.12259 1.02307 -1.00812 -1.10803 3.03763 1.00644 0.75778 -2.52025 2.84161 -0.43642 -1.37172 1.63344 2.76724 0.67527 -1.34713 0.65546 -1.43650 2.82428 -1.39178 2.79944 0.77703 -3.13698 -1.04591 1.06634 -1.03314 1.05794 -3.11301 1.07688 -3.11524 -1.00299 -0.93647 1.20760 -3.06595 1.16956 -2.96956 -0.95992 -3.08189 -0.93783 1.07181 2.54883 0.45062 -1.60868 0.41045 -1.68776 2.53612 -1.66544 2.51954 0.46023 0.10387 2.17269 -2.00777 2.21925 -1.99512 0.10761 -1.97676 0.09206 2.19479 0.93369 -1.16806 3.09199 3.06004 0.95829 -1.06485 -1.17578 3.00566 0.98252 -0.82736 1.26376 -2.99738 2.44729 -1.74478 0.27726 0.01921 -3.06601 3.02078 -0.06444 -0.52796 2.72201 1.56880 -1.46442 -2.68102 0.56895 -2.93695 0.16852 0.14947 -3.02825 -3.06184 0.11108 -0.00029 -3.11055 3.04789 -0.10396 0.00276 3.13410 -2.26316 -0.15955 1.92970 0.89002 2.99363 -1.20030 1.02451 -1.03610 3.13540 -2.10998 2.11259 0.00091</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">0.000077 0.000013 0.008127 0.001104</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">-4.889730e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 2 3 4 4 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 27 28 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">29 29 29 15 28 28 7 26 27 56 9 10 16 31 13 15 21 11 17 32 12 14 33 19 22 23 14 34 35 36 37 18 38 18 39 40 20 41 42 43 44 20 24 45 46 47 48 49 25 50 51 52 53 54 26 55 26 27 29 30 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.4195 1.4237 1.4255 1.4919 1.4012 1.2521 1.3821 1.3762 1.3952 1.0183 1.5618 1.5424 1.5539 1.116 1.5455 1.5568 1.5509 1.5635 1.5435 1.1111 1.583 1.5581 1.1159 1.5532 1.5738 1.5632 1.5525 1.109 1.1072 1.1064 1.1059 1.5545 1.1067 1.5678 1.1037 1.1065 1.5442 1.1067 1.1098 1.1041 1.1036 1.5194 1.3706 1.1119 1.106 1.103 1.1039 1.1043 1.5013 1.1107 1.1042 1.105 1.1042 1.1048 1.4526 1.0958 1.4309 1.3989 1.4772 1.5144 1.1037 1.1038 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="125">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">15 7 6 6 27 9 9 9 10 10 16 8 8 8 13 13 15 8 8 8 11 11 17 10 10 10 12 12 14 11 11 11 19 19 22 9 9 9 14 14 34 11 11 11 13 13 36 4 4 4 9 9 18 8 8 8 18 18 39 10 10 10 20 20 41 15 15 15 16 16 43 12 12 20 17 17 17 19 19 45 9 9 9 47 47 48 12 12 12 25 25 50 12 12 12 52 52 53 19 19 26 22 22 26 6 6 24 7 7 25 4 4 5 1 1 1 2 2 3 28 28 28 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">4 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">28 26 27 56 56 10 16 31 16 31 31 13 15 21 15 21 21 11 17 32 17 32 32 12 14 33 14 33 33 19 22 23 22 23 23 14 34 35 34 35 35 13 36 37 36 37 37 9 18 38 18 38 38 18 39 40 39 40 40 20 41 42 41 42 42 16 43 44 43 44 44 20 24 24 19 45 46 45 46 46 47 48 49 48 49 49 25 50 51 50 51 51 52 53 54 53 54 54 26 55 55 26 27 27 24 25 25 25 29 29 5 30 30 2 3 27 3 27 27 57 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="125">117.7223 103.55 112.6469 119.8531 127.4932 113.5264 104.2713 105.9672 119.4046 106.1132 106.6783 108.0093 98.3084 113.3647 115.6744 111.0562 109.9085 108.7084 111.3792 108.8796 110.0288 109.6453 108.1777 113.6633 112.2294 105.0631 112.9189 105.5201 106.6175 110.0754 107.3183 112.3758 112.1207 106.4107 108.6023 110.9949 109.132 111.036 109.666 109.4594 106.4418 113.5889 109.7883 109.6903 109.1087 108.1493 106.2422 113.9446 108.7245 107.3406 105.342 109.4223 112.1593 103.9179 112.1131 110.8707 111.9352 110.993 107.0832 110.9739 110.2023 109.2159 109.4328 109.8384 107.0968 105.3799 109.2358 111.0303 111.7779 112.2557 107.1804 117.2509 122.3228 119.963 113.1846 107.7741 110.8631 108.8472 109.626 106.2752 111.7973 112.1402 109.8133 107.733 107.9091 107.2492 112.7497 108.619 109.5028 108.1593 111.1237 106.4501 110.0211 111.9759 111.2509 107.7604 107.6212 108.0439 120.1232 120.9716 118.8277 120.5745 134.3992 104.8149 126.6207 112.2585 121.0928 106.7291 122.0662 131.2018 123.7718 110.0721 126.1549 106.9315 105.0079 113.2088 105.9898 111.3802 113.7436 110.0909 110.1612 109.723 107.2415 109.794 109.7963</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="202">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="202">28 28 28 15 15 26 26 7 7 6 6 56 56 10 10 10 16 16 16 31 31 31 9 9 9 16 16 16 31 31 31 9 9 9 10 10 10 31 31 31 8 8 8 15 15 15 21 21 21 8 8 8 13 13 13 21 21 21 8 8 8 13 13 13 15 15 15 8 8 8 17 17 17 32 32 32 8 8 8 11 11 11 32 32 32 10 10 10 14 14 14 33 33 33 10 10 10 12 12 12 33 33 33 11 11 22 22 23 23 11 11 11 19 19 19 23 23 23 11 11 11 19 19 19 22 22 22 9 9 9 34 34 34 35 35 35 4 4 4 9 9 9 38 38 38 8 8 8 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 12 12 12 24 24 24 12 12 20 20 12 12 50 50 51 51 19 19 55 55 22 22 27 27 22 22 26 26 7 7 7 25 25 25 4 4 4 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="202">4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="202">15 15 15 28 28 7 7 26 26 27 27 27 27 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="202">9 18 38 5 30 27 56 24 25 25 29 25 29 13 15 21 13 15 21 13 15 21 11 17 32 11 17 32 11 17 32 18 39 40 18 39 40 18 39 40 14 34 35 14 34 35 14 34 35 4 18 38 4 18 38 4 18 38 47 48 49 47 48 49 47 48 49 12 14 33 12 14 33 12 14 33 20 41 42 20 41 42 20 41 42 19 22 23 19 22 23 19 22 23 13 36 37 13 36 37 13 36 37 20 24 20 24 20 24 25 50 51 25 50 51 25 50 51 52 53 54 52 53 54 52 53 54 11 36 37 11 36 37 11 36 37 16 43 44 16 43 44 16 43 44 15 43 44 15 43 44 15 43 44 19 45 46 19 45 46 19 45 46 17 45 46 17 45 46 26 55 26 55 26 27 26 27 26 27 6 25 6 25 6 24 6 24 7 29 7 29 1 2 3 1 2 3 57 58 59 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="202">-99.0201 143.8382 22.3003 0.6363 -178.9861 0.2496 179.3725 177.927 -0.1486 -0.2584 -179.7039 -179.2996 1.2549 -61.2241 178.2529 62.2793 167.2257 46.7027 -69.271 54.8423 -65.6807 178.3457 58.3514 179.7434 -61.051 -178.0081 -56.6161 62.5894 -57.6291 63.763 -177.0315 -33.3032 -154.3743 86.0039 -161.3383 77.5906 -42.0312 78.568 -42.5032 -162.1249 56.4009 -64.5746 178.3994 165.3587 44.3832 -72.6429 -68.4896 170.5349 53.5088 -161.8132 -42.7313 78.0297 83.5491 -157.369 -36.608 -43.1832 75.8987 -163.3403 -64.4371 56.6851 175.8199 57.3797 178.5019 -62.3633 -173.3343 -52.2121 66.9228 178.7737 -51.5532 63.9096 56.5587 -173.7683 -58.3055 -62.3033 67.3697 -177.1675 -178.552 60.0671 -57.32 -57.9324 -179.3133 63.2997 61.8253 -59.5557 -176.9427 -47.754 -170.0243 70.6535 -177.0793 60.6504 -58.6718 66.8388 -55.4315 -174.7537 51.0859 -71.3756 172.2351 -178.8573 58.6811 -57.7081 -63.4306 174.1078 57.7186 43.4109 -144.4102 162.7956 -25.0255 -78.6049 93.574 158.5811 38.7207 -77.1494 37.5922 -82.2682 161.8617 -79.7042 160.4353 44.5653 -179.6435 -59.8326 61.1861 -59.0984 60.7124 -178.2688 61.7869 -178.4023 -57.3835 -53.7011 69.135 -175.7096 66.9591 -170.2048 -55.0494 -176.6141 -53.778 61.3774 145.973 25.7395 -92.2512 23.4686 -96.7648 145.2444 -95.4817 144.2848 26.294 6.0022 124.5474 -114.9762 127.1925 -114.2623 6.2141 -113.2214 5.3238 125.8001 53.5319 -66.888 177.1913 175.3635 54.9435 -60.9771 -67.3334 172.2466 56.326 -47.4333 72.3744 -171.7692 140.1944 -99.9979 15.8584 1.0962 -175.6667 173.0692 -3.6936 -30.2766 155.896 89.8486 -83.9787 -153.6505 32.5221 -168.2466 9.6735 8.5852 -173.4947 -175.4416 6.362 0.0005 -178.1958 174.6537 -5.9709 0.1487 179.5241 -129.9177 -9.3766 110.3189 50.7881 171.3292 -68.9753 58.7306 -59.3362 179.6733 -120.8807 121.0526</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="202">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="F"
                                 id="a1"
                                 x3="4.10153"
                                 y3="2.920815"
                                 z3="1.151455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="6.101725"
                                 y3="2.719456"
                                 z3="0.491849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="4.540851"
                                 y3="2.938288"
                                 z3="-0.918268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.664883"
                                 y3="0.739901"
                                 z3="-0.170549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.038418"
                                 y3="2.774476"
                                 z3="0.600707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.246534"
                                 y3="-1.371475"
                                 z3="0.086912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="5.710131"
                                 y3="-0.106815"
                                 z3="0.144255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.646118"
                                 y3="-1.239399"
                                 z3="0.472741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.234681"
                                 y3="0.115069"
                                 z3="-0.038621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.295597"
                                 y3="-1.529095"
                                 z3="-0.195314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.305647"
                                 y3="-0.400006"
                                 z3="0.21031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.099895"
                                 y3="-0.602287"
                                 z3="-0.447944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.299576"
                                 y3="1.228288"
                                 z3="0.454509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.87907"
                                 y3="1.005072"
                                 z3="-0.090252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.638711"
                                 y3="0.075017"
                                 z3="0.637215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.806769"
                                 y3="-2.236128"
                                 z3="0.303309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.734583"
                                 y3="-2.886132"
                                 z3="0.255047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.068574"
                                 y3="-1.407923"
                                 z3="0.639606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.603107"
                                 y3="-2.034983"
                                 z3="-0.225744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.616361"
                                 y3="-3.155704"
                                 z3="-0.409473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.404287"
                                 y3="0.181533"
                                 z3="-1.561583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.049521"
                                 y3="0.475542"
                                 z3="0.177567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.061245"
                                 y3="-0.398319"
                                 z3="-1.974499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.898953"
                                 y3="-2.338661"
                                 z3="-0.005569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.475083"
                                 y3="0.100839"
                                 z3="0.125154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.880309"
                                 y3="-1.280228"
                                 z3="0.073779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.664961"
                                 y3="0.836877"
                                 z3="0.172157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.762936"
                                 y3="2.109119"
                                 z3="-0.102393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.850767"
                                 y3="2.3027"
                                 z3="0.224493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.864329"
                                 y3="2.562657"
                                 z3="-0.998115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.457719"
                                 y3="-1.142545"
                                 z3="1.574262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.418537"
                                 y3="-1.533426"
                                 z3="-1.304395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.158875"
                                 y3="-0.474474"
                                 z3="1.318047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.285171"
                                 y3="1.264174"
                                 z3="1.559939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.68186"
                                 y3="2.221459"
                                 z3="0.142979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.878381"
                                 y3="1.181167"
                                 z3="-1.184678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.215051"
                                 y3="1.779546"
                                 z3="0.338747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.647663"
                                 y3="0.545563"
                                 z3="1.638535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.703125"
                                 y3="-3.106232"
                                 z3="0.969162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.852596"
                                 y3="-2.629945"
                                 z3="-0.725661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.444055"
                                 y3="-3.696398"
                                 z3="0.002144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.625552"
                                 y3="-2.91282"
                                 z3="1.35669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.868678"
                                 y3="-1.570275"
                                 z3="-0.106792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.49303"
                                 y3="-1.69365"
                                 z3="1.614722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.475346"
                                 y3="-3.318159"
                                 z3="-1.501112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.029142"
                                 y3="-4.111527"
                                 z3="-0.024686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.468941"
                                 y3="-0.04869"
                                 z3="-2.083742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.165207"
                                 y3="-0.52576"
                                 z3="-1.911483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.724657"
                                 y3="1.18059"
                                 z3="-1.875776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.77649"
                                 y3="0.639436"
                                 z3="1.246343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.875584"
                                 y3="1.450068"
                                 z3="-0.324518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.062298"
                                 y3="-0.511603"
                                 z3="-2.40918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.402601"
                                 y3="-1.123718"
                                 z3="-2.463515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.699664"
                                 y3="0.601201"
                                 z3="-2.241388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.262266"
                                 y3="-3.358674"
                                 z3="0.111583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.701613"
                                 y3="0.085032"
                                 z3="0.164136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.828002"
                                 y3="2.114144"
                                 z3="-0.710449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.681113"
                                 y3="2.268555"
                                 z3="-2.043059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.972983"
                                 y3="3.657467"
                                 z3="-0.963295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a56" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a55" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                           <bond atomRefs2="a30 a59" order="S"/>
                        </bondArray>
                        <formula concise="C23H29F3N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">393.2535095999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H29F3N2O2/c1-12(29)30-19-7-6-16-14-5-4-13-10-18-15(20(28-27-18)23(24,25)26)11-22(13,3)17(14)8-9-21(16,19)2/h10,14,16-17,19,28H,4-9,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,21,23,20,17,16,18,14,13,24,22,28,19,10,25,8,11,26,15,27,9,12,29,1,2,3,6,7,5,4/E:(24,25,26)/CRV:10.3,12.3,13.3,15.3,18.3,20.3,27.2,29.1/rA:59FFFOO1N2NCCCCCCCCCCCC3CCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s10;s11;s9;s11s13;s4s9;s8;s10;s15s16;s12;s17s19;s9;s12;s12;s19;s22;s6s24s25;s7s25;s4s5;s1s2s3s27;s28;s8;s10;s11;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;s24;s7;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3007410 0.0717430 0.0609871</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="107">-14.08930 -14.03406 -10.16131 -10.02497 -9.96440 -9.95124 -9.93418 -9.92512 -9.92418 -9.91246 -9.90968 -9.90697 -9.90497 -9.90345 -9.90045 -9.89932 -9.89929 -9.89863 -9.89312 -9.89307 -9.89105 -9.88731 -9.88577 -9.88168 -9.88053 -1.24694 -1.14114 -1.13643 -1.02538 -0.98595 -0.94365 -0.80350 -0.78752 -0.77479 -0.75590 -0.72663 -0.71835 -0.70035 -0.69470 -0.66898 -0.66122 -0.65303 -0.63442 -0.62655 -0.61376 -0.59848 -0.57750 -0.56207 -0.55538 -0.54238 -0.53955 -0.53925 -0.52685 -0.51494 -0.50655 -0.49100 -0.48010 -0.46200 -0.45387 -0.44720 -0.43955 -0.43167 -0.42529 -0.42063 -0.41461 -0.40880 -0.40737 -0.40489 -0.40314 -0.39906 -0.39254 -0.38682 -0.38558 -0.38013 -0.37281 -0.36923 -0.36522 -0.36407 -0.36106 -0.36017 -0.35244 -0.34772 -0.34706 -0.34253 -0.34089 -0.33314 -0.33032 -0.32593 -0.32031 -0.31658 -0.31515 -0.30561 -0.29790 -0.29692 -0.29164 -0.28508 -0.27949 -0.27733 -0.27503 -0.26863 -0.26127 -0.24713 -0.23918 -0.23524 -0.23401 -0.22433 -0.19396</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="246">-0.05798 -0.04441 -0.03524 0.02879 0.05089 0.05288 0.06706 0.07176 0.07369 0.07618 0.08298 0.09459 0.09745 0.10006 0.10519 0.10685 0.10735 0.11544 0.11970 0.12368 0.12660 0.12860 0.13005 0.13264 0.13423 0.13750 0.14184 0.14366 0.14528 0.15128 0.15283 0.15751 0.15845 0.16352 0.16784 0.17522 0.17684 0.17747 0.18366 0.18762 0.19213 0.19489 0.19767 0.20248 0.20412 0.20608 0.20791 0.21687 0.22035 0.22240 0.22396 0.23062 0.23566 0.23652 0.23890 0.24700 0.25177 0.25656 0.25810 0.26047 0.26253 0.26502 0.27182 0.27463 0.28319 0.28709 0.28828 0.29155 0.29534 0.30057 0.31091 0.31228 0.31750 0.32064 0.33009 0.33570 0.34124 0.34342 0.34715 0.35490 0.36199 0.36309 0.36582 0.38083 0.38364 0.38485 0.39046 0.39359 0.39843 0.40859 0.41551 0.42160 0.42503 0.43087 0.43391 0.43482 0.44094 0.44843 0.45897 0.46286 0.46765 0.47314 0.47519 0.48088 0.48978 0.49365 0.50523 0.50818 0.51590 0.52531 0.53242 0.53466 0.53860 0.54416 0.55516 0.56096 0.56912 0.57633 0.58005 0.58209 0.59136 0.59485 0.60533 0.61221 0.62240 0.62576 0.63806 0.64624 0.65859 0.67123 0.67429 0.69182 0.71139 0.71766 0.74077 0.74267 0.75247 0.75799 0.77055 0.78172 0.78942 0.80232 0.81584 0.81953 0.82886 0.85205 0.85868 0.86974 0.88467 0.89533 0.90296 0.90608 0.91748 0.92609 0.93106 0.94341 0.94776 0.95330 0.96164 0.96748 0.96920 0.97715 0.99080 1.00741 1.01082 1.01596 1.03539 1.04287 1.05498 1.06071 1.06737 1.08394 1.08763 1.09272 1.09376 1.10124 1.10347 1.11763 1.11953 1.12485 1.12811 1.13955 1.14957 1.15904 1.17530 1.18543 1.18911 1.20639 1.20986 1.23174 1.23228 1.24663 1.25696 1.26064 1.27549 1.28692 1.31109 1.33484 1.34745 1.35349 1.37269 1.38609 1.39332 1.43013 1.48126 1.49117 1.50523 1.54678 1.54983 1.64827 1.67142 1.69317 1.82035 1.83035 1.90483 2.23571 22.30248 22.39852 22.42130 22.48524 22.53458 22.58383 22.60057 22.60647 22.61177 22.62128 22.63975 22.64776 22.66998 22.68530 22.69093 22.70871 22.71857 22.72350 22.75095 22.75349 22.77458 22.79969 22.80643 31.42582 31.54437 41.53961 41.55118 52.92725 52.95433 53.08249</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="358">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <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">36  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
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                        <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>
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                        <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>
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                        <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>
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                        <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>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.9516 -2.7534 -1.1842</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2066</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-170.3978 -188.6111 -175.7485</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.2780 5.2859 -5.2619</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.8547 -10.3586 2.5039 1.2780 5.2859 -5.2619</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">11.6987 -68.9242 36.4803 -22.9981 10.2570 -20.5496 4.6471 -7.1040 -6.9784 26.5297</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14785.9088 -3770.6564 -791.6695 -200.9516 81.0264 -31.7021 -66.9796 -133.8501 -12.4743 -3651.3306 -2852.7430 -762.4904 -177.9203 37.4719 6.4080</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 x3="4.140069"
                                 y3="3.129001"
                                 z3="0.98202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="6.300642"
                                 y3="2.671374"
                                 z3="0.39775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="4.686055"
                                 y3="2.871286"
                                 z3="-1.192889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.698916"
                                 y3="0.905456"
                                 z3="-0.174504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.287726"
                                 y3="2.588973"
                                 z3="1.399672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.284552"
                                 y3="-1.321988"
                                 z3="0.477843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="5.734772"
                                 y3="-0.018013"
                                 z3="0.39402">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 z3="-0.30295">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.283673"
                                 y3="-1.583689"
                                 z3="-0.282245">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="-0.393978"
                                 z3="0.033872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.164096"
                                 y3="-0.628611"
                                 z3="-0.46531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.349496"
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                                 z3="0.081277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.904309"
                                 y3="0.975881"
                                 z3="-0.423587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.656421"
                                 y3="0.030825"
                                 z3="0.437096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-2.291016"
                                 z3="0.140134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.730242"
                                 y3="-2.888994"
                                 z3="0.327977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.131226"
                                 y3="-1.446809"
                                 z3="0.350565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.654043"
                                 y3="-2.038787"
                                 z3="-0.036784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.683975"
                                 y3="-3.195135"
                                 z3="-0.211349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.514192"
                                 y3="0.016809"
                                 z3="-1.836306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.051192"
                                 y3="0.518324"
                                 z3="0.146738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.283554"
                                 y3="-0.57404"
                                 z3="-2.022982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.95139"
                                 y3="-2.283279"
                                 z3="0.331422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.508598"
                                 y3="0.161224"
                                 z3="0.196492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.919369"
                                 y3="-1.200374"
                                 z3="0.353503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.696564"
                                 y3="0.89919"
                                 z3="0.228518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.920585"
                                 y3="2.160374"
                                 z3="0.407975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.943992"
                                 y3="2.35056"
                                 z3="0.108755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.024581"
                                 y3="2.888267"
                                 z3="-0.330116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.542724"
                                 y3="-1.068697"
                                 z3="1.369887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.360057"
                                 y3="-1.720439"
                                 z3="-1.382288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.258035"
                                 y3="-0.358732"
                                 z3="1.147515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.344637"
                                 y3="1.348628"
                                 z3="1.18438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.718457"
                                 y3="2.193222"
                                 z3="-0.331506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.889722"
                                 y3="1.039297"
                                 z3="-1.528088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.259764"
                                 y3="1.796792"
                                 z3="-0.0581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.518333"
                                 y3="0.364324"
                                 z3="1.483295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.739082"
                                 y3="-3.105373"
                                 z3="0.879945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.815544"
                                 y3="-2.759723"
                                 z3="-0.862074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.404247"
                                 y3="-3.735452"
                                 z3="0.095373">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.698876"
                                 y3="-2.791034"
                                 z3="1.432993">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.830496"
                                 y3="-1.555146"
                                 z3="-0.496968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.677132"
                                 y3="-1.741474"
                                 z3="1.263302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.591359"
                                 y3="-3.42582"
                                 z3="-1.295156">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.098964"
                                 y3="-4.103236"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.563843"
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.160922"
                                 y3="-0.827003"
                                 z3="-2.133462">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.01096"
                                 y3="0.944174"
                                 z3="-2.172046">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.707828"
                                 y3="0.716881"
                                 z3="1.184202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.889364"
                                 y3="1.451941"
                                 z3="-0.420274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.331062"
                                 y3="-0.748521"
                                 z3="-2.328415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.657757"
                                 y3="-1.340901"
                                 z3="-2.512533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.981565"
                                 y3="0.414373"
                                 z3="-2.413368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.29013"
                                 y3="-3.299515"
                                 z3="0.56207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.730873"
                                 y3="0.180041"
                                 z3="0.467856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.953908"
                                 y3="2.293345"
                                 z3="-0.304703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.749841"
                                 y3="3.020783"
                                 z3="-1.390984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-7.197683"
                                 y3="3.869207"
                                 z3="0.134988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a56" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a55" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a30 a59" order="S"/>
                        </bondArray>
                        <formula concise="C23H29F3N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">393.2535095999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H29F3N2O2/c1-12(29)30-19-7-6-16-14-5-4-13-10-18-15(20(28-27-18)23(24,25)26)11-22(13,3)17(14)8-9-21(16,19)2/h10,14,16-17,19,28H,4-9,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,21,23,20,17,16,18,14,13,24,22,28,19,10,25,8,11,26,15,27,9,12,29,1,2,3,6,7,5,4/E:(24,25,26)/CRV:10.3,12.3,13.3,15.3,18.3,20.3,27.2,29.1/rA:59FFFOO1N2NCCCCCCCCCCCC3CCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s10;s11;s9;s11s13;s4s9;s8;s10;s15s16;s12;s17s19;s9;s12;s12;s19;s22;s6s24s25;s7s25;s4s5;s1s2s3s27;s28;s8;s10;s11;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;s24;s7;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2886095 0.0688980 0.0588525</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= 337 339 339 339 340 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 28441 NPrTT= 144633 LenC2= 22712 LenP2D= 69366.</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= 358 RedAO= T EigKep= 5.08D-04 NBF= 358</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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= 334 336 336 338 338 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.88954826314</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.88482293697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004725326175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.32551691152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.440693974550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.33874656298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013229651464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.51113738992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.172390826941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.51762207166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006484681732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.51925878678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001636715127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.51954466859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000285881808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.51955577097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011102377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.52003491287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000479141904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.52004915384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014240972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.52003826569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010888160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.52005135028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013084595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.52005178148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000431202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.52005178503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.52005178569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.52005178567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.52005178570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-1451.52005179</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">1.446065402653e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.620113577943e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.610152623584e+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=      407456 IEndB=      407456 NGot=   939524096 MDV=   939261803</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939261803 LenY=   939133198</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">-1.16124767e+00 -1.08326843e+00 -4.65889962e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">-0.048463654 0.019462981 0.053884128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.073161881 0.001918179 0.014516200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021970633 0.022929928 -0.069951893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013238242 -0.007825845 -0.007899076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036384431 0.044456486 0.037673509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002197746 -0.032901486 -0.000976984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012483777 0.026535980 0.001069301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000819670 0.002407649 -0.005012181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001193317 0.001402374 0.017228603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001282347 -0.002289815 0.008718135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000679428 -0.001411444 -0.003868089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004760473 0.005305085 0.006889549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002371758 0.009898164 -0.001236088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003367548 0.007098513 -0.000161519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000126554 -0.004303641 -0.002749399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002823414 -0.007820958 0.000837930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005128124 -0.003579073 -0.003785467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005143127 -0.007203818 0.003336789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011263949 -0.003445661 0.003104048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005695 -0.011907930 -0.002604368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000150988 -0.005267548 -0.003589960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010313877 0.010129235 0.004420807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000174001 0.001018731 -0.006728487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023246296 -0.000421243 0.005230464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016543260 -0.005706832 -0.003619034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004791558 0.021802231 0.000820977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000145877 -0.011196776 0.001088866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029680959 -0.028846556 -0.028008499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001801027 -0.039564119 -0.000082498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012957976 0.013717348 -0.008869686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000923245 0.001965419 -0.004680949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000306358 -0.002684639 0.005575010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001134481 -0.001201912 -0.003543501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000054258 -0.002881278 0.002173730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002377345 -0.001756050 -0.000455850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001271077 0.000350173 0.002332349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000081023 -0.000328063 0.000040331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004188557 -0.001050803 0.000058730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000488685 -0.002574320 0.001042861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000623514 0.000233913 -0.002940948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000319145 -0.000535113 -0.001334139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000630976 0.002550409 0.001507374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001131907 0.002318196 0.001267312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000105442 -0.000455782 0.002347090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003585490 0.000245825 0.000551999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002402957 0.002827513 -0.001071727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002271488 0.000840539 -0.002825924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003159062 -0.003393193 -0.002442198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000993304 0.005547108 -0.001281452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001162787 -0.001294490 -0.002353986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000033104 -0.002573818 0.001315352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004773761 -0.000987149 -0.001066332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002816014 -0.004285592 -0.003561875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000583763 0.005038415 -0.001169122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002106237 -0.005556651 -0.001133088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007401920 -0.000534764 0.000388955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000287711 -0.002406546 0.001645563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001920300 -0.002139076 -0.001173164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001323886 0.000331592 0.001111517</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073161881</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013471976</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">-1451.55284506723</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.55286940384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024336610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.55286866205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000741786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.55286957605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000913999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.55286961507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.55286962585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.55286962711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.55286962721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.55286962725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1451.55286963</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.444555777676e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.518449770457e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.560234774660e+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=      407456 IEndB=      407456 NGot=   939524096 MDV=   939261803</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939261803 LenY=   939133198</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="358">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
                     <array dataType="xsd:string" dictRef="x:label" size="358">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="358">-24.316442 -24.309831 -24.306327 -18.801385 -18.759644 -14.090153 -14.040470 -10.166209 -10.030054 -9.973153 -9.953692 -9.939028 -9.931536 -9.930441 -9.919281 -9.914880 -9.912543 -9.908883 -9.908151 -9.906229 -9.904351 -9.904149 -9.903004 -9.899477 -9.897987 -9.897816 -9.893639 -9.890907 -9.890863 -9.883622 -1.193678 -1.121389 -1.112904 -1.003160 -0.979713 -0.928430 -0.799919 -0.787863 -0.778864 -0.754197 -0.723731 -0.716329 -0.698439 -0.690367 -0.670611 -0.660321 -0.651765 -0.634045 -0.624869 -0.614244 -0.598767 -0.564448 -0.559613 -0.553719 -0.541393 -0.533327 -0.525643 -0.521931 -0.512798 -0.505068 -0.490561 -0.479843 -0.457636 -0.453572 -0.443301 -0.434378 -0.424437 -0.424317 -0.419472 -0.412522 -0.405166 -0.401456 -0.397692 -0.396353 -0.395940 -0.391455 -0.385208 -0.383643 -0.381467 -0.373914 -0.369114 -0.365960 -0.363736 -0.362239 -0.361815 -0.353188 -0.350013 -0.346598 -0.343156 -0.339753 -0.336024 -0.331481 -0.324845 -0.321055 -0.319025 -0.316288 -0.310263 -0.300718 -0.296729 -0.294334 -0.284385 -0.282599 -0.278732 -0.274953 -0.271558 -0.263322 -0.254011 -0.247034 -0.238984 -0.237561 -0.225804 -0.197141 -0.068544 -0.052998 -0.045236 0.001324 0.033973 0.044236 0.048595 0.064040 0.065359 0.069401 0.075285 0.077366 0.086730 0.090623 0.095773 0.096197 0.100102 0.104206 0.107917 0.110448 0.114939 0.119721 0.125144 0.125701 0.128472 0.130555 0.131871 0.134237 0.138090 0.146440 0.147743 0.151089 0.154560 0.159905 0.164439 0.166006 0.171752 0.173903 0.176061 0.179950 0.182984 0.188405 0.191516 0.194253 0.196924 0.199966 0.205062 0.208581 0.210996 0.213546 0.216540 0.222766 0.226016 0.229473 0.231505 0.235864 0.243339 0.249749 0.250076 0.251791 0.254849 0.256444 0.265263 0.269688 0.272370 0.278302 0.280827 0.283610 0.289357 0.296807 0.302509 0.303434 0.310768 0.314538 0.322300 0.324900 0.330851 0.333920 0.336436 0.344829 0.348244 0.361972 0.364369 0.367474 0.372852 0.375915 0.379464 0.385855 0.389308 0.400358 0.403860 0.405723 0.412839 0.421244 0.425736 0.429850 0.432496 0.438691 0.450456 0.452978 0.461235 0.463035 0.466323 0.472038 0.476017 0.482542 0.495476 0.503800 0.504290 0.512890 0.520307 0.526988 0.530140 0.535377 0.545988 0.556516 0.558435 0.565646 0.572388 0.577567 0.583792 0.586767 0.592976 0.600261 0.612450 0.617876 0.638114 0.645043 0.649652 0.657096 0.666097 0.685149 0.695991 0.715257 0.729191 0.736804 0.746108 0.752007 0.765484 0.772786 0.784855 0.788665 0.794551 0.820685 0.822848 0.843815 0.850139 0.860026 0.873538 0.879775 0.890179 0.895833 0.898160 0.917516 0.929375 0.939037 0.943526 0.950190 0.956562 0.958747 0.967315 0.974346 0.986051 0.996899 1.011408 1.016659 1.029851 1.036266 1.046532 1.061819 1.070607 1.073394 1.083193 1.084031 1.088740 1.092404 1.097682 1.100226 1.112881 1.113654 1.131485 1.134506 1.140537 1.147955 1.163952 1.176277 1.179191 1.182041 1.198130 1.202241 1.220782 1.228983 1.247713 1.255145 1.260984 1.271038 1.299150 1.312474 1.324297 1.336830 1.356922 1.369723 1.376698 1.421941 1.463732 1.474503 1.490249 1.525840 1.545108 1.637694 1.652391 1.685241 1.807189 1.819009 1.856355 2.194066 22.297970 22.377962 22.421055 22.479662 22.529242 22.581389 22.596974 22.604936 22.607758 22.609408 22.633443 22.636743 22.661752 22.672667 22.680591 22.699340 22.706536 22.714809 22.739317 22.745094 22.762773 22.787398 22.797791 31.430796 31.528308 41.532065 41.551414 52.907309 52.922512 53.059607</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="358">37.166794 37.166805 37.166934 29.115268 29.117115 22.045103 22.048270 15.964911 15.958171 15.952113 15.958163 15.951547 15.958961 15.951867 15.955253 15.955701 15.957810 15.954832 15.957894 15.953282 15.956796 15.956232 15.956371 15.957137 15.957409 15.956791 15.956585 15.955636 15.956666 15.955708 3.297539 3.867184 3.885818 2.485732 1.919552 2.803156 1.379550 1.561976 1.820075 1.576134 1.400851 1.544571 1.460970 1.529565 2.091940 1.610233 1.508488 1.688781 1.526712 1.376891 1.469662 2.066736 1.432948 1.693863 1.625082 1.903293 1.717406 2.689534 1.758764 1.816676 1.257922 1.295012 1.514814 1.446709 1.307848 1.432237 1.104537 1.224294 1.273907 1.258330 1.162170 1.705070 1.366071 3.034992 2.725723 1.384501 1.494351 1.632823 1.194000 1.496511 2.213499 2.020441 2.577638 1.927989 1.648951 1.915145 3.500091 1.150585 1.211326 1.364157 1.247634 1.317362 1.361543 1.504701 1.277777 1.505891 1.301912 1.367783 1.334055 1.420152 1.408662 1.416769 1.477615 1.332493 1.351500 1.594962 1.827336 1.716938 1.718062 1.776869 2.400320 1.444100 2.168570 1.667969 2.253963 2.959659 4.148060 1.811099 1.899805 1.246416 1.722356 1.190088 1.226139 1.311776 2.046839 1.595821 1.314783 1.201974 1.565437 1.362137 1.253110 1.327318 1.289401 1.419457 1.346607 1.219911 1.193251 1.143300 1.278490 1.276056 1.396116 1.420768 1.352767 1.246957 1.454538 1.166414 1.340771 1.282228 1.233433 1.128190 1.546089 1.438236 1.548906 1.455861 1.418391 1.356585 1.430967 1.768276 1.509342 1.707591 1.493353 1.475199 1.548674 1.530886 1.447506 1.575975 1.577034 1.584433 1.445994 1.457095 1.412978 1.551913 1.434736 1.289424 1.426412 1.614997 2.005975 1.787268 1.639550 1.714179 1.606684 1.598824 1.844830 1.684432 1.666648 1.700039 1.768335 1.564417 1.924123 1.723242 1.814004 1.767924 2.136204 1.928984 1.819908 2.234670 2.272473 2.114033 2.130098 2.154819 2.043110 2.228040 1.855239 1.740969 2.325765 2.247272 2.193329 2.068069 2.098155 2.453935 2.536281 1.918099 2.378091 2.389419 2.143488 2.126786 2.137512 2.311657 2.657067 2.370650 2.159974 2.318331 2.370399 1.887045 1.939024 2.054686 2.331565 1.984299 1.921624 2.076304 2.167910 2.048597 2.158320 2.033700 2.151324 2.045987 2.160623 2.158055 2.033071 2.600571 2.196183 2.737912 2.338148 2.213434 2.285221 2.379594 2.264250 2.412089 2.849847 2.304131 2.988728 2.265573 2.452991 2.517157 2.770576 2.426059 2.300429 2.782721 2.952406 2.570017 2.750617 2.927417 2.849898 2.884916 2.591279 3.012511 3.016513 2.988687 3.111723 2.879998 2.968881 2.967565 2.959205 3.053444 3.023729 2.955401 2.991799 2.987806 2.938255 2.907789 2.935821 2.753001 2.930346 2.846900 2.955520 2.982383 2.789938 2.833956 3.041194 2.817086 2.795452 3.070670 2.833230 2.854677 2.946137 2.882975 2.878975 2.816982 2.757580 2.989401 2.839212 2.796260 2.813414 2.899635 2.837582 2.969234 2.838521 2.851830 2.847398 3.016944 3.069587 2.877911 3.151502 3.150382 2.929023 3.395960 3.196616 3.165700 3.933652 3.192382 3.156715 3.813357 3.474407 4.538282 6.293977 5.187420 6.331335 6.453852 57.405723 57.405572 57.406982 57.414226 57.407740 57.414137 57.409396 57.411810 57.403521 57.389397 57.403278 57.397692 57.402689 57.390397 57.402508 57.385588 57.382127 57.388751 57.400697 57.401000 57.393740 57.391738 57.405414 80.088090 80.048548 105.845529 105.843588 135.440700 135.437398 135.431565</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.444555777676D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14313.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 10:00:24 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="358">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="358">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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               <bondArray>
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                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a56" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
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                  <bond atomRefs2="a9 a21" order="S"/>
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                  <bond atomRefs2="a10 a11" order="S"/>
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                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a30 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">393.2535095999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H29F3N2O2/c1-12(29)30-19-7-6-16-14-5-4-13-10-18-15(20(28-27-18)23(24,25)26)11-22(13,3)17(14)8-9-21(16,19)2/h10,14,16-17,19,28H,4-9,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,21,23,20,17,16,18,14,13,24,22,28,19,10,25,8,11,26,15,27,9,12,29,1,2,3,6,7,5,4/E:(24,25,26)/CRV:10.3,12.3,13.3,15.3,18.3,20.3,27.2,29.1/rA:59FFFOO1N2NCCCCCCCCCCCC3CCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s10;s11;s9;s11s13;s4s9;s8;s10;s15s16;s12;s17s19;s9;s12;s12;s19;s22;s6s24s25;s7s25;s4s5;s1s2s3s27;s28;s8;s10;s11;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;s24;s7;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239757</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H29F3N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        z3="0.98202"/>
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                        x3="6.30064"
                        y3="2.67137"
                        z3="0.39775"/>
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                        x3="4.68606"
                        y3="2.87129"
                        z3="-1.19289"/>
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                        z3="-0.1745"/>
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                        x3="-5.28773"
                        y3="2.58897"
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                        x3="-1.28367"
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                        z3="-0.28225"/>
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                        id="a11"
                        x3="-0.31971"
                        y3="-0.39398"
                        z3="0.03387"/>
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                        id="a12"
                        x3="1.1641"
                        y3="-0.62861"
                        z3="-0.46531"/>
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                        id="a13"
                        x3="-2.3495"
                        y3="1.23435"
                        z3="0.08128"/>
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                        id="a14"
                        x3="-0.90431"
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                        z3="-0.42359"/>
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                        id="a15"
                        x3="-4.65642"
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                        id="a18"
                        x3="-5.13123"
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                        z3="-0.03678"/>
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                        y3="-3.19514"
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                        x3="-3.51419"
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                        z3="-1.83631"/>
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                        id="a22"
                        x3="2.05119"
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                        z3="0.14674"/>
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                        y3="-0.57404"
                        z3="-2.02298"/>
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                        x3="2.95139"
                        y3="-2.28328"
                        z3="0.33142"/>
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                        id="a25"
                        x3="3.5086"
                        y3="0.16122"
                        z3="0.19649"/>
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                        z3="0.22852"/>
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                        z3="-0.33012"/>
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                        z3="-1.52809"/>
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                        x3="-1.40425"
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                        x3="-5.8305"
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                        x3="-5.67713"
                        y3="-1.74147"
                        z3="1.2633"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.59136"
                        y3="-3.42582"
                        z3="-1.29516"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.09896"
                        y3="-4.10324"
                        z3="0.26449"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.56384"
                        y3="-0.07777"
                        z3="-2.38808"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.16092"
                        y3="-0.8270"
                        z3="-2.13346"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.01096"
                        y3="0.94417"
                        z3="-2.17205"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.70783"
                        y3="0.71688"
                        z3="1.1842"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.88936"
                        y3="1.45194"
                        z3="-0.42027"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.33106"
                        y3="-0.74852"
                        z3="-2.32842"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.65776"
                        y3="-1.3409"
                        z3="-2.51253"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.98157"
                        y3="0.41437"
                        z3="-2.41337"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.29013"
                        y3="-3.29951"
                        z3="0.56207"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.73087"
                        y3="0.18004"
                        z3="0.46786"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-7.95391"
                        y3="2.29334"
                        z3="-0.3047"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-6.74984"
                        y3="3.02078"
                        z3="-1.39098"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-7.19768"
                        y3="3.86921"
                        z3="0.13499"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a56" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a30 a59" order="S"/>
               </bondArray>
               <formula concise="C23H29F3N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">393.2535095999997</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/C23H29F3N2O2/c1-12(29)30-19-7-6-16-14-5-4-13-10-18-15(20(28-27-18)23(24,25)26)11-22(13,3)17(14)8-9-21(16,19)2/h10,14,16-17,19,28H,4-9,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,21,23,20,17,16,18,14,13,24,22,28,19,10,25,8,11,26,15,27,9,12,29,1,2,3,6,7,5,4/E:(24,25,26)/CRV:10.3,12.3,13.3,15.3,18.3,20.3,27.2,29.1/rA:59FFFOO1N2NCCCCCCCCCCCC3CCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s10;s11;s9;s11s13;s4s9;s8;s10;s15s16;s12;s17s19;s9;s12;s12;s19;s22;s6s24s25;s7s25;s4s5;s1s2s3s27;s28;s8;s10;s11;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;s24;s7;s30;s30;s30;/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-15595.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=000239757-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">000239757</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="59">18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="59">1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000419 0.000077 0.143144 0.022414</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.140435e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3062.1064028502</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">358</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">836</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">358</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">112</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">112</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H29F3N2O2</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="F"
                                 id="a1"
                                 x3="4.270863"
                                 y3="-2.920587"
                                 z3="-0.87934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="6.415333"
                                 y3="-2.394883"
                                 z3="-0.293036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="4.79112"
                                 y3="-2.576718"
                                 z3="1.289954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.625155"
                                 y3="-0.880593"
                                 z3="0.117949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.162382"
                                 y3="-2.607099"
                                 z3="-1.39412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.311722"
                                 y3="1.569589"
                                 z3="-0.518414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="5.78996"
                                 y3="0.279674"
                                 z3="-0.386195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.65239"
                                 y3="1.32535"
                                 z3="-0.382325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.233929"
                                 y3="0.015212"
                                 z3="0.237783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.267356"
                                 y3="1.709368"
                                 z3="0.177276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.274403"
                                 y3="0.53154"
                                 z3="-0.089813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.199214"
                                 y3="0.816329"
                                 z3="0.413434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.26707"
                                 y3="-1.142659"
                                 z3="-0.098377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.832639"
                                 y3="-0.834729"
                                 z3="0.409408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.596769"
                                 y3="-0.004101"
                                 z3="-0.514517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.82174"
                                 y3="2.344563"
                                 z3="-0.290358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.737455"
                                 y3="3.005232"
                                 z3="-0.472663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.10499"
                                 y3="1.46458"
                                 z3="-0.482644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.661665"
                                 y3="2.22174"
                                 z3="-0.059046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.664643"
                                 y3="3.361273"
                                 z3="0.067671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.475935"
                                 y3="0.113026"
                                 z3="1.766548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.117074"
                                 y3="-0.330568"
                                 z3="-0.151511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.305626"
                                 y3="0.817557"
                                 z3="1.973006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.95658"
                                 y3="2.482637"
                                 z3="-0.424546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.566597"
                                 y3="0.05729"
                                 z3="-0.201276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.948493"
                                 y3="1.421635"
                                 z3="-0.401407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.770877"
                                 y3="-0.654457"
                                 z3="-0.198055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.813617"
                                 y3="-2.159291"
                                 z3="-0.423022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.049321"
                                 y3="-2.094977"
                                 z3="-0.026565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.907895"
                                 y3="-2.88624"
                                 z3="0.330314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.499542"
                                 y3="1.110224"
                                 z3="-1.466717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.356794"
                                 y3="1.881766"
                                 z3="1.271309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.201799"
                                 y3="0.459768"
                                 z3="-1.20104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.249607"
                                 y3="-1.294315"
                                 z3="-1.196838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.618433"
                                 y3="-2.09496"
                                 z3="0.343918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.826735"
                                 y3="-0.860134"
                                 z3="1.515517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.16674"
                                 y3="-1.652924"
                                 z3="0.07767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.441774"
                                 y3="-0.369863"
                                 z3="-1.547482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.745188"
                                 y3="3.135011"
                                 z3="-1.056877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.829869"
                                 y3="2.847281"
                                 z3="0.695262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.432159"
                                 y3="3.843763"
                                 z3="-0.274847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.693837"
                                 y3="2.870411"
                                 z3="-1.573372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.8142"
                                 y3="1.585989"
                                 z3="0.354799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.648939"
                                 y3="1.715636"
                                 z3="-1.409477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.557043"
                                 y3="3.626609"
                                 z3="1.142124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.063722"
                                 y3="4.261731"
                                 z3="-0.435514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.532995"
                                 y3="0.247678"
                                 z3="2.322692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.143902"
                                 y3="0.951726"
                                 z3="2.029194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.955064"
                                 y3="-0.813291"
                                 z3="2.129699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.787684"
                                 y3="-0.572022"
                                 z3="-1.184399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.970816"
                                 y3="-1.247726"
                                 z3="0.445785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.346175"
                                 y3="1.025839"
                                 z3="2.281035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.658536"
                                 y3="1.586396"
                                 z3="2.430739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.022075"
                                 y3="-0.163518"
                                 z3="2.39449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.274795"
                                 y3="3.497781"
                                 z3="-0.687037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.790841"
                                 y3="0.101654"
                                 z3="-0.444865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.849914"
                                 y3="-2.313563"
                                 z3="0.276756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.639982"
                                 y3="-2.976328"
                                 z3="1.397361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-7.05495"
                                 y3="-3.886099"
                                 z3="-0.102337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a56" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a55" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a30 a59" order="S"/>
                        </bondArray>
                        <formula concise="C23H29F3N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">393.2535095999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H29F3N2O2/c1-12(29)30-19-7-6-16-14-5-4-13-10-18-15(20(28-27-18)23(24,25)26)11-22(13,3)17(14)8-9-21(16,19)2/h10,14,16-17,19,28H,4-9,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,21,23,20,17,16,18,14,13,24,22,28,19,10,25,8,11,26,15,27,9,12,29,1,2,3,6,7,5,4/E:(24,25,26)/CRV:10.3,12.3,13.3,15.3,18.3,20.3,27.2,29.1/rA:59FFFOO1N2NCCCCCCCCCCCC3CCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s10;s11;s9;s11s13;s4s9;s8;s10;s15s16;s12;s17s19;s9;s12;s12;s19;s22;s6s24s25;s7s25;s4s5;s1s2s3s27;s28;s8;s10;s11;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;s24;s7;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2886095 0.0688980 0.0588525</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= 28441 NPrTT= 144633 LenC2= 22712 LenP2D= 69366.</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= 358 RedAO= T EigKep= 5.08D-04 NBF= 358</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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= 332 335 336 336 337 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.92490976031</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1450.81958418557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.105325574743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.31501587960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.495431694026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.36568063497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050664755378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.54017853781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174497902841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.54966303853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009484500716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.55207958831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002416549779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.55248440042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000404812114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.55252921583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044815403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.55253794240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008726573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.55291705366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000379111258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.55293203764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014983978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.55293035182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001685817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.55293231907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001967256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.55293236301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.55293236671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.55293236714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.55293236710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.55293236721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000113</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">-1451.55293237</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.444555475127e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.518449481442e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.560234671098e+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=      408052 IEndB=      408052 NGot=   939524096 MDV=   939261207</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939261207 LenY=   939132602</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523144 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 680000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 2.76D-14 1.00D-09 XBig12= 5.07D+02 1.37D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 2.76D-14 1.00D-09 XBig12= 2.56D+02 3.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 2.76D-14 1.00D-09 XBig12= 9.75D-01 8.08D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 2.76D-14 1.00D-09 XBig12= 5.40D-04 2.23D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 4 Test12= 2.76D-14 1.00D-09 XBig12= 7.81D-08 2.04D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 2.76D-14 1.00D-09 XBig12= 6.38D-12 4.62D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.76D-14 1.00D-09 XBig12= 5.05D-15 8.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 825 with 180 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 265.33 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">348.353 -0.833 262.105 -11.509 -3.962 185.536</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">544.709 -15.006 461.935 -39.436 4.314 360.679</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">PT16074.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 11:07:50 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-24.31644 -24.30983 -24.30633 -18.80138 -18.75965 -14.09015 -14.04047 -10.16621 -10.03005 -9.97315 -9.95369 -9.93903 -9.93155 -9.93044 -9.91928 -9.91488 -9.91255 -9.90889 -9.90816 -9.90623 -9.90437 -9.90415 -9.90301 -9.89947 -9.89799 -9.89783 -9.89364 -9.89090 -9.89087 -9.88363 -1.19368 -1.12139 -1.11290 -1.00316 -0.97971 -0.92843 -0.79992 -0.78786 -0.77886 -0.75420 -0.72373 -0.71633 -0.69844 -0.69037 -0.67061 -0.66032 -0.65177 -0.63404 -0.62487 -0.61424 -0.59877 -0.56445 -0.55962 -0.55372 -0.54139 -0.53333 -0.52564 -0.52193 -0.51280 -0.50507 -0.49056 -0.47984 -0.45764 -0.45357 -0.44330 -0.43438 -0.42444 -0.42432 -0.41947 -0.41252 -0.40517 -0.40146 -0.39769 -0.39635 -0.39594 -0.39146 -0.38521 -0.38364 -0.38147 -0.37391 -0.36911 -0.36596 -0.36373 -0.36224 -0.36182 -0.35319 -0.35001 -0.34660 -0.34316 -0.33975 -0.33602 -0.33148 -0.32485 -0.32106 -0.31903 -0.31629 -0.31027 -0.30072 -0.29673 -0.29433 -0.28439 -0.28260 -0.27873 -0.27495 -0.27156 -0.26332 -0.25401 -0.24703 -0.23898 -0.23756 -0.22581 -0.19714</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="246">-0.06854 -0.05300 -0.04523 0.00133 0.03397 0.04424 0.04860 0.06404 0.06536 0.06940 0.07528 0.07737 0.08673 0.09062 0.09577 0.09620 0.10010 0.10421 0.10791 0.11044 0.11494 0.11972 0.12514 0.12570 0.12847 0.13056 0.13187 0.13423 0.13808 0.14644 0.14774 0.15108 0.15456 0.15990 0.16444 0.16600 0.17175 0.17390 0.17606 0.17995 0.18298 0.18841 0.19151 0.19425 0.19692 0.19997 0.20506 0.20858 0.21100 0.21354 0.21653 0.22277 0.22602 0.22947 0.23150 0.23586 0.24334 0.24974 0.25007 0.25179 0.25485 0.25644 0.26526 0.26969 0.27237 0.27830 0.28082 0.28361 0.28935 0.29681 0.30251 0.30343 0.31077 0.31454 0.32230 0.32490 0.33086 0.33391 0.33645 0.34483 0.34824 0.36198 0.36438 0.36748 0.37285 0.37592 0.37946 0.38586 0.38931 0.40036 0.40385 0.40572 0.41284 0.42124 0.42573 0.42985 0.43250 0.43869 0.45046 0.45298 0.46124 0.46304 0.46632 0.47204 0.47602 0.48254 0.49547 0.50379 0.50429 0.51288 0.52031 0.52699 0.53012 0.53538 0.54598 0.55651 0.55843 0.56564 0.57238 0.57756 0.58379 0.58676 0.59297 0.60025 0.61244 0.61787 0.63810 0.64505 0.64964 0.65710 0.66609 0.68514 0.69597 0.71526 0.72918 0.73680 0.74611 0.75200 0.76548 0.77277 0.78485 0.78867 0.79456 0.82068 0.82283 0.84381 0.85014 0.86002 0.87354 0.87976 0.89017 0.89583 0.89817 0.91752 0.92937 0.93903 0.94353 0.95019 0.95656 0.95874 0.96730 0.97435 0.98605 0.99691 1.01141 1.01666 1.02985 1.03627 1.04652 1.06182 1.07060 1.07339 1.08319 1.08403 1.08874 1.09240 1.09769 1.10023 1.11288 1.11365 1.13148 1.13450 1.14054 1.14796 1.16396 1.17628 1.17919 1.18205 1.19812 1.20224 1.22078 1.22898 1.24771 1.25515 1.26098 1.27104 1.29915 1.31246 1.32430 1.33683 1.35692 1.36973 1.37669 1.42194 1.46374 1.47450 1.49024 1.52584 1.54511 1.63770 1.65239 1.68524 1.80720 1.81901 1.85636 2.19408 22.29797 22.37796 22.42105 22.47966 22.52924 22.58139 22.59697 22.60493 22.60776 22.60941 22.63344 22.63674 22.66175 22.67266 22.68059 22.69934 22.70653 22.71480 22.73931 22.74509 22.76277 22.78740 22.79778 31.43080 31.52831 41.53206 41.55142 52.90731 52.92251 53.05961</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">F F F O O N N C C C C C C C C C C C C C C C C C C C C C C C 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="59">-0.151747 -0.166867 -0.155059 -0.274343 -0.251403 -0.056974 -0.421781 -0.123368 0.393758 -0.155189 -0.089085 0.179684 -0.517178 -0.536954 -0.123538 -0.551636 -0.474412 -0.483935 0.562581 -0.647818 -0.810682 -0.587517 -0.798973 -0.608792 0.171431 0.037777 0.121732 0.272148 0.217340 -0.760449 0.215348 0.236836 0.194510 0.213626 0.215658 0.215984 0.234332 0.270114 0.216531 0.231398 0.222189 0.216187 0.239240 0.220602 0.219397 0.232302 0.221489 0.229977 0.230279 0.246064 0.236644 0.243580 0.219228 0.226301 0.254018 0.350266 0.248264 0.244997 0.245889</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">F F F O O N N C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.151747 -0.166867 -0.155059 -0.274343 -0.251403 -0.056974 -0.071515 0.091979 0.393758 0.081648 0.105425 0.179684 -0.087894 -0.086638 0.146576 -0.103707 -0.036036 -0.024092 0.562581 -0.196119 -0.128937 -0.104808 -0.109864 -0.354774 0.171431 0.037777 0.121732 0.272148 0.217340 -0.021299</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.14320461e+00 1.10991106e+00 6.20870143e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.48353400e+02 -8.32710436e-01 2.62105067e+02 -1.15090174e+01 -3.96168987e+00 1.85536184e+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">-25.7376 -8.5486 -5.8412 -0.0008 -0.0005 0.0003 3.9004 5.6430 24.9296</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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      </module>
   </module>
</module>
