<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000184666</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.22909"
                        y3="0.88736"
                        z3="-1.54141"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.91043"
                        y3="0.95403"
                        z3="1.74087"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.16688"
                        y3="-0.05306"
                        z3="-3.2813"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.19397"
                        y3="1.32089"
                        z3="2.43636"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.72049"
                        y3="-1.00301"
                        z3="-0.14399"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.86751"
                        y3="-1.50324"
                        z3="1.07074"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.62129"
                        y3="-3.04649"
                        z3="0.88662"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.34104"
                        y3="-3.54707"
                        z3="-0.4081"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.08838"
                        y3="-1.73002"
                        z3="-0.08148"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.85817"
                        y3="-3.24644"
                        z3="-0.25345"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.02504"
                        y3="-1.43296"
                        z3="-1.4344"/>
                  <atom elementType="C"
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                        x3="0.85649"
                        y3="-3.49128"
                        z3="0.90649"/>
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                        x3="0.40312"
                        y3="-0.74226"
                        z3="1.19925"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.83103"
                        y3="-2.74633"
                        z3="-1.59051"/>
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                        id="a15"
                        x3="-1.83454"
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                        z3="-0.31198"/>
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                        x3="1.61203"
                        y3="-1.16777"
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                  <atom elementType="C"
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                        y3="-2.52165"
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                  <atom elementType="C"
                        id="a18"
                        x3="2.66317"
                        y3="-0.10394"
                        z3="1.03248"/>
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                        x3="-0.72681"
                        y3="-0.23606"
                        z3="-2.23623"/>
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                        x3="0.55302"
                        y3="0.59187"
                        z3="1.84663"/>
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                        x3="-2.39444"
                        y3="1.4298"
                        z3="0.45604"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.2402"
                        y3="0.50078"
                        z3="-0.24386"/>
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                        z3="0.11774"/>
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                        x3="4.3690"
                        y3="1.49033"
                        z3="0.06916"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.75416"
                        y3="3.5393"
                        z3="0.42637"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.9078"
                        y3="2.14561"
                        z3="-1.20947"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.75077"
                        y3="5.02474"
                        z3="0.07406"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.0361"
                        y3="3.12743"
                        z3="-0.90313"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.46919"
                        y3="-1.34816"
                        z3="2.0016"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.11887"
                        y3="-3.55238"
                        z3="1.7513"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.17766"
                        y3="-4.63521"
                        z3="-0.54424"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.7527"
                        y3="-1.34507"
                        z3="-0.87762"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.59874"
                        y3="-1.50844"
                        z3="0.8714"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.26545"
                        y3="-3.80173"
                        z3="0.60924"/>
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                        id="a35"
                        x3="-3.40163"
                        y3="-3.61752"
                        z3="-1.14121"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.95172"
                        y3="-4.49309"
                        z3="0.44589"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.16883"
                        y3="-3.61816"
                        z3="1.96414"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.37407"
                        y3="-3.23886"
                        z3="-2.43654"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.67915"
                        y3="-2.51089"
                        z3="-0.87758"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.88324"
                        y3="-2.86284"
                        z3="0.3718"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.43835"
                        y3="-0.4178"
                        z3="1.76266"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.84147"
                        y3="1.15881"
                        z3="1.41485"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.43251"
                        y3="1.02232"
                        z3="-0.80328"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.60287"
                        y3="-0.30409"
                        z3="-0.91206"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.59151"
                        y3="3.38416"
                        z3="0.70117"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.13168"
                        y3="3.04455"
                        z3="-0.94959"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.98879"
                        y3="2.27034"
                        z3="0.76273"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.19011"
                        y3="0.98132"
                        z3="0.60786"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.00016"
                        y3="3.40983"
                        z3="1.49864"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.55449"
                        y3="3.02138"
                        z3="-0.13743"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.08698"
                        y3="2.67357"
                        z3="-1.73572"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.26693"
                        y3="1.36947"
                        z3="-1.91286"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.98763"
                        y3="5.57131"
                        z3="0.64062"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.71876"
                        y3="5.48714"
                        z3="0.29552"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-3.54433"
                        y3="5.18644"
                        z3="-0.99044"/>
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                        id="a56"
                        x3="6.88509"
                        y3="2.63282"
                        z3="-0.41855"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.70069"
                        y3="3.9309"
                        z3="-0.2364"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.40918"
                        y3="3.59887"
                        z3="-1.8195"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
               </bondArray>
               <formula concise="C 24 H 30 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.25439999999975</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/C24H30O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h8,13-15,18,21H,3-7,9-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,27,26,25,24,23,22,21,12,17,10,9,14,8,7,16,11,18,15,13,6,19,20,5,3,4,2,1/CRV:8.3,13.3,16.3,17.3,19.3,20.3,22.3,23.3,25.1,26.1/rA:58OOO1O1CCCCCCC3CC3C3C3C3CCC3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8s9;s5;s7;s6;s8s11;s1s5;s13;s12s16;s2s16;s1s3s11;s2s4s13;s15;s18;s21;s22;s23;s24;s25;s26;s6;s7;s8;s9;s9;s10;s10;s12;s12;s14;s17;s17;s18;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26553.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=000184666.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000184666</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 18 18 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">15 19 18 20 19 20 6 9 11 15 7 13 29 8 12 30 10 14 31 10 32 33 34 35 14 19 17 36 37 16 20 38 21 17 18 39 40 22 41 23 42 24 43 44 25 45 46 26 47 48 27 49 50 28 51 52 53 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.4257 1.4132 1.4791 1.4089 1.1997 1.1989 1.5663 1.5503 1.5276 1.5108 1.5736 1.4866 1.1192 1.5636 1.5434 1.1186 1.5543 1.5164 1.1087 1.5434 1.1061 1.1034 1.1038 1.1051 1.3368 1.4712 1.5407 1.1067 1.1101 1.3487 1.4905 1.0804 1.3338 1.4811 1.5169 1.1126 1.1078 1.5257 1.1102 1.4951 1.0921 1.5334 1.1123 1.1072 1.5356 1.1139 1.1117 1.5345 1.1109 1.1061 1.5267 1.1077 1.1075 1.5267 1.1088 1.1073 1.0964 1.0954 1.0963 1.0956 1.0966 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="122">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">15 18 6 6 6 9 9 11 5 5 5 7 7 13 6 6 6 8 8 12 7 7 7 10 10 14 5 5 5 10 10 32 8 8 8 9 9 34 5 5 14 7 7 7 17 17 36 6 6 16 8 8 11 1 1 5 13 13 17 12 12 12 16 16 39 2 2 2 16 16 22 1 1 3 2 2 4 15 15 23 18 18 18 24 24 43 21 21 21 25 25 45 22 22 22 26 26 47 23 23 23 27 27 49 24 24 24 28 28 51 25 25 25 53 53 54 26 26 26 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">19 20 9 11 15 11 15 15 7 13 29 13 29 29 8 12 30 12 30 30 10 14 31 14 31 31 10 32 33 32 33 33 9 34 35 34 35 35 14 19 19 17 36 37 36 37 37 16 20 20 11 38 38 5 21 21 17 18 18 16 39 40 39 40 40 16 22 41 22 41 41 3 11 11 4 13 13 23 42 42 24 43 44 43 44 44 25 45 46 45 46 46 26 47 48 47 48 48 27 49 50 49 50 50 28 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="122">110.8309 110.0241 107.4247 108.4998 116.347 107.6831 113.7382 102.6701 107.9193 111.6543 107.94 112.2339 108.5018 108.4613 109.8054 115.528 106.4687 111.0472 106.8903 106.5969 107.757 108.7716 110.3674 107.682 110.2346 111.8977 108.9434 109.7372 110.4104 110.5699 111.2541 105.8969 110.286 109.9136 109.581 110.6188 110.2474 106.109 116.1829 108.8864 134.9301 115.0877 109.7493 108.3374 109.2825 108.3496 105.5962 125.2872 125.5697 109.1209 112.2683 120.8076 126.9239 109.7046 118.769 131.5189 122.8958 110.3546 126.6702 108.1054 110.6508 110.3587 109.8907 112.0915 105.7575 103.2378 108.0374 104.0378 113.5984 113.2937 113.4647 118.2249 107.8616 133.9077 118.7469 107.121 134.052 123.6683 120.22 116.0459 111.3105 109.3866 109.9158 109.5487 110.5599 105.9725 111.8152 108.3477 110.8146 110.1397 110.1571 105.3519 111.3438 109.1846 110.4208 109.9124 109.979 105.8502 111.4414 109.925 109.6594 109.7307 109.8248 106.1192 111.5265 109.8088 110.1128 109.6405 109.7874 105.8045 111.5524 111.2304 111.592 107.4682 107.2873 107.4843 111.7848 111.5381 111.1269 107.3904 107.4718 107.2958</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="197">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="197">19 19 15 15 20 20 20 18 18 9 9 9 11 11 11 15 15 15 6 6 6 11 11 11 15 15 15 6 6 9 9 15 15 6 6 9 9 11 11 5 5 5 13 13 13 29 29 29 5 5 7 7 29 29 6 6 6 12 12 12 30 30 30 6 6 6 8 8 8 30 30 30 7 7 7 14 14 14 31 31 31 7 7 10 10 31 31 5 5 5 32 32 32 33 33 33 5 5 19 19 5 5 14 14 7 7 7 36 36 36 37 37 37 6 6 20 20 6 6 16 16 1 1 5 5 13 13 13 18 18 18 13 13 13 17 17 17 2 2 2 16 16 16 41 41 41 15 15 15 42 42 42 18 18 18 43 43 43 44 44 44 21 21 21 45 45 45 46 46 46 22 22 22 47 47 47 48 48 48 23 23 23 49 49 49 50 50 50 24 24 24 51 51 51 52 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="197">1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="197">15 15 19 19 18 18 18 20 20 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 14 14 14 14 19 19 19 19 17 17 17 17 17 17 17 17 17 16 16 16 16 20 20 20 20 21 21 21 21 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="197">5 21 3 11 16 22 41 4 13 7 13 29 7 13 29 7 13 29 10 32 33 10 32 33 10 32 33 14 19 14 19 14 19 1 21 1 21 1 21 8 12 30 8 12 30 8 12 30 16 20 16 20 16 20 10 14 31 10 14 31 10 14 31 17 36 37 17 36 37 17 36 37 9 34 35 9 34 35 9 34 35 11 38 11 38 11 38 8 34 35 8 34 35 8 34 35 8 38 8 38 1 3 1 3 16 39 40 16 39 40 16 39 40 17 18 17 18 2 4 2 4 23 42 23 42 12 39 40 12 39 40 2 22 41 2 22 41 24 43 44 24 43 44 24 43 44 25 45 46 25 45 46 26 47 48 26 47 48 26 47 48 27 49 50 27 49 50 27 49 50 28 51 52 28 51 52 28 51 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="197">0.8859 -178.2293 -178.701 0.5486 -2.3393 118.2654 -120.8656 177.508 0.3128 63.2047 -172.9978 -53.8763 -52.9452 70.8523 -170.0262 -168.0202 -44.2227 74.8988 -63.2765 175.5389 59.1794 53.4105 -67.7742 175.8664 166.4705 45.2858 -71.0736 58.6901 -121.5431 -57.2926 122.4742 -177.6068 2.16 116.4636 -64.5723 -117.8856 61.0785 -1.8474 177.1168 -1.6452 124.8676 -117.0162 -125.0915 1.4213 119.5375 115.0713 -118.416 -0.2997 -100.182 81.7187 21.1454 -156.9538 141.0062 -37.0931 -59.3051 57.1621 -179.721 171.6912 -71.8417 51.2752 55.7979 172.2651 -64.618 -37.5192 -161.2642 83.9053 88.3616 -35.3834 -150.2139 -155.5641 80.6909 -34.1396 60.2047 -62.0184 -178.2556 -56.9721 -179.1952 64.5676 -179.2959 58.481 -57.7561 -57.8412 122.3278 58.6741 -121.157 179.9649 0.1338 0.9236 122.7302 -120.2197 121.5982 -116.5952 0.4548 -121.0226 0.7841 117.8341 -0.8405 178.978 179.4711 -0.7104 -1.7503 177.3319 177.9541 -2.9637 51.3521 -69.0293 174.2653 175.3436 54.9622 -61.7432 -70.0658 169.5529 52.8474 -5.1233 177.9195 173.2404 -3.7168 -179.477 3.9453 2.1651 -174.4127 -1.4474 -178.3787 179.6652 2.7338 -31.5088 89.3469 -153.3608 144.9338 -94.2105 23.0818 3.7633 -112.9731 115.6381 -173.0512 70.2124 -61.1764 70.3938 -50.8062 -166.7675 -175.711 63.0891 -52.8723 -44.4061 -165.6061 78.4325 138.4872 -99.9467 15.1709 -44.4641 77.102 -167.7804 -177.4745 -55.9324 60.0512 -56.3694 65.1727 -178.8436 60.0574 -178.4005 -62.4169 -179.8336 58.2855 -58.0159 59.6396 -62.2413 -178.5427 -56.1462 -178.027 65.6715 -179.7587 58.4974 -57.6185 59.1237 -62.6202 -178.7361 -57.0303 -178.7742 65.1099 -60.0216 179.9997 59.9737 61.9717 -58.007 -178.0331 178.2565 58.2778 -61.7482 60.494 -59.7555 -179.436 -177.6648 62.0856 -57.5948 -61.8335 177.9169 58.2365</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="197">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">348</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 26106 NPrTT= 132006 LenC2= 22404 LenP2D= 68342.</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= 340 RedAO= T EigKep= 4.66D-04 NBF= 340</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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 348</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="168">0.00124 0.00249 0.00300 0.00323 0.00341 0.00412 0.00414 0.00490 0.00539 0.00687 0.00827 0.00911 0.01174 0.01261 0.01285 0.01388 0.01577 0.01709 0.01722 0.01786 0.02033 0.02535 0.02673 0.02991 0.03265 0.03511 0.03525 0.03568 0.03616 0.03743 0.03926 0.04084 0.04099 0.04228 0.04491 0.04596 0.04733 0.04773 0.04817 0.04824 0.04835 0.04849 0.04889 0.04963 0.05041 0.05086 0.05297 0.05433 0.05496 0.05509 0.05558 0.05579 0.05775 0.05898 0.05951 0.06041 0.06674 0.07659 0.07734 0.07796 0.08022 0.08178 0.08250 0.08264 0.08363 0.08404 0.08433 0.08579 0.08686 0.08770 0.09044 0.09475 0.10396 0.10972 0.11941 0.12147 0.12179 0.12228 0.12307 0.12895 0.13263 0.15112 0.15603 0.15885 0.15999 0.16001 0.16003 0.16007 0.16023 0.16056 0.16186 0.18688 0.19846 0.21034 0.21338 0.21761 0.21858 0.21908 0.21914 0.22011 0.22211 0.23064 0.23896 0.24410 0.24683 0.25129 0.25544 0.25653 0.25875 0.25897 0.26589 0.27261 0.27669 0.27799 0.28516 0.28825 0.29060 0.29164 0.29417 0.29734 0.29820 0.29943 0.30146 0.30723 0.31621 0.31734 0.31967 0.32194 0.32370 0.32438 0.32451 0.32533 0.32598 0.32643 0.32736 0.32749 0.32833 0.32844 0.32862 0.32894 0.32945 0.32988 0.33024 0.33037 0.33116 0.33195 0.33279 0.33366 0.33434 0.34066 0.34087 0.34126 0.34153 0.34197 0.34246 0.34364 0.34468 0.34921 0.35266 0.36380 0.39662 0.41838 0.42307 0.50712 0.51537 0.59817 0.98532 1.05772</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.40494074D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00100535 0.00000046</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000028 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="381">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="381">2.73846 2.71402 2.82913 2.70687 2.35160 2.35298 3.01971 2.96180 2.85624 2.87942 3.00605 2.84995 2.09274 2.98284 2.94225 2.09383 2.96403 2.86219 2.08663 2.95097 2.08450 2.08958 2.09039 2.08637 2.56909 2.78476 2.94013 2.09215 2.09228 2.57873 2.81468 2.06872 2.55012 2.83917 2.85913 2.09085 2.09231 2.91647 2.09643 2.85145 2.07477 2.91739 2.09245 2.09727 2.93191 2.09955 2.08788 2.92041 2.09149 2.09877 2.91673 2.09576 2.09363 2.91734 2.09484 2.09699 2.09078 2.08908 2.09039 2.09098 2.09007 2.08889 1.92903 1.89763 1.86252 1.88449 2.03189 1.89290 1.99784 1.78681 1.87766 1.95434 1.85458 1.95685 1.92269 1.89510 1.91660 2.00072 1.87098 1.96328 1.84088 1.86101 1.86633 1.91239 1.91174 1.88946 1.92195 1.95954 1.90668 1.89777 1.90316 1.94060 1.94482 1.86975 1.91555 1.89508 1.91065 1.93643 1.93160 1.87368 2.03815 1.93812 2.30683 2.00777 1.90016 1.89269 1.92055 1.87328 1.86380 2.18755 2.18908 1.90488 1.95500 2.16336 2.16482 1.90895 2.09643 2.27778 2.14364 1.92407 2.21152 1.87649 1.93452 1.92241 1.93756 1.93547 1.85818 1.81566 1.91552 1.85069 1.99498 1.95581 1.92248 2.12615 1.85982 2.29705 2.12357 1.87676 2.28151 2.20500 2.03480 2.04155 1.97375 1.89311 1.88759 1.92418 1.91541 1.86632 1.97113 1.88623 1.92231 1.89331 1.92176 1.86551 1.95894 1.90263 1.91310 1.91642 1.90904 1.86114 1.95753 1.90584 1.90666 1.91353 1.91735 1.86035 1.96709 1.90406 1.90998 1.91262 1.91233 1.85434 1.93557 1.94586 1.93581 1.88315 1.87830 1.88256 1.93875 1.93602 1.94414 1.87893 1.88174 1.88159 0.04909 -3.08517 -3.13943 -0.01503 -0.02582 2.11597 -2.09115 3.05767 -0.03370 1.07980 -3.04567 -0.97921 -0.95207 1.20565 -3.01107 -2.94837 -0.79065 1.27582 -1.11975 3.04270 1.00953 0.90650 -1.21424 3.03578 2.88894 0.76820 -1.26497 1.02787 -2.10152 -0.98411 2.16968 -3.10206 0.05172 1.99087 -1.15906 -2.10413 1.02912 -0.05992 3.07334 0.01324 2.24319 -1.97825 -2.14294 0.08701 2.14875 2.02767 -2.02556 0.03619 -1.74901 1.46156 0.36353 -2.70909 2.49193 -0.58069 -1.08156 0.96253 3.11926 2.95105 -1.28805 0.86868 0.92915 2.97324 -1.15322 -0.73528 -2.89967 1.36184 1.47077 -0.69362 -2.71529 -2.80266 1.31614 -0.70554 1.05998 -1.05941 -3.09991 -0.99918 -3.11857 1.12412 3.13573 1.01634 -1.02415 -1.00679 2.13598 1.02272 -2.11769 -3.13514 0.00763 0.03582 2.13020 -2.07488 2.13043 -2.05838 0.01972 -2.06817 0.02621 2.10431 -0.01374 3.12667 3.11249 -0.03028 -0.02513 3.09691 3.13115 -0.02999 0.92837 -1.19218 3.03917 3.08196 0.96141 -1.09043 -1.17940 2.98323 0.93140 -0.13613 3.09512 2.94598 -0.10596 -3.11319 0.08480 0.08795 -2.99724 -0.03615 -3.11046 3.11454 0.04023 -0.51315 1.60550 -2.61572 2.52346 -1.64107 0.42089 0.08258 -2.00610 2.07418 -2.96502 1.22948 -0.97341 1.10274 -1.03731 -3.05549 3.13446 0.99442 -1.02377 -0.92857 -3.06862 1.19639 2.32284 -1.86581 0.16629 -0.88626 1.20827 -3.04282 -3.11646 -0.98939 1.04172 -0.99380 1.13326 -3.11881 1.05748 -3.09864 -1.06753 3.08816 0.96346 -1.06490 0.99770 -1.12701 3.12782 -1.03817 3.12031 1.09196 -3.13606 1.01847 -1.00355 1.02795 -1.10071 -3.12273 -1.00873 -3.13739 1.12377 -1.04760 3.13674 1.03847 1.07270 -1.02615 -3.12442 3.11157 1.01272 -1.08555 1.04987 -1.03922 -3.13525 -3.10950 1.08460 -1.01143 -1.08131 3.11279 1.01675</array>
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                  <module cmlx:templateRef="l103.itemconverge">
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
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                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
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                  <module cmlx:templateRef="preddelta">
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                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.320766e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 18 18 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">15 19 18 20 19 20 6 9 11 15 7 13 29 8 12 30 10 14 31 10 32 33 34 35 14 19 17 36 37 16 20 38 21 17 18 39 40 22 41 23 42 24 43 44 25 45 46 26 47 48 27 49 50 28 51 52 53 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.4491 1.4362 1.4971 1.4324 1.2444 1.2451 1.598 1.5673 1.5115 1.5237 1.5907 1.5081 1.1074 1.5785 1.557 1.108 1.5685 1.5146 1.1042 1.5616 1.1031 1.1058 1.1062 1.1041 1.3595 1.4736 1.5558 1.1071 1.1072 1.3646 1.4895 1.0947 1.3495 1.5024 1.513 1.1064 1.1072 1.5433 1.1094 1.5089 1.0979 1.5438 1.1073 1.1098 1.5515 1.111 1.1049 1.5454 1.1068 1.1106 1.5435 1.109 1.1079 1.5438 1.1085 1.1097 1.1064 1.1055 1.1062 1.1065 1.106 1.1054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="122">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">15 18 6 6 6 9 9 11 5 5 5 7 7 13 6 6 6 8 8 12 7 7 7 10 10 14 5 5 5 10 10 32 8 8 8 9 9 34 5 5 14 7 7 7 17 17 36 6 6 16 8 8 11 1 1 5 13 13 17 12 12 12 16 16 39 2 2 2 16 16 22 1 1 3 2 2 4 15 15 23 18 18 18 24 24 43 21 21 21 25 25 45 22 22 22 26 26 47 23 23 23 27 27 49 24 24 24 28 28 51 25 25 25 53 53 54 26 26 26 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">19 20 9 11 15 11 15 15 7 13 29 13 29 29 8 12 30 12 30 30 10 14 31 14 31 31 10 32 33 32 33 33 9 34 35 34 35 35 14 19 19 17 36 37 36 37 37 16 20 20 11 38 38 5 21 21 17 18 18 16 39 40 39 40 40 16 22 41 22 41 41 3 11 11 4 13 13 23 42 42 24 43 44 43 44 44 25 45 46 45 46 46 26 47 48 47 48 48 27 49 50 49 50 50 28 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="122">110.5254 108.7262 106.7145 107.9732 116.4189 108.4555 114.468 102.3765 107.582 111.9752 106.2594 112.1194 110.1619 108.5812 109.8133 114.6325 107.199 112.4876 105.4745 106.6278 106.9331 109.572 109.5344 108.2579 110.1196 112.2732 109.2446 108.7342 109.0433 111.1881 111.4301 107.129 109.7531 108.5798 109.4721 110.9491 110.6726 107.354 116.7776 111.046 132.1716 115.0366 108.8711 108.4432 110.0395 107.3312 106.7879 125.3374 125.4253 109.1414 112.0134 123.9513 124.0353 109.3746 120.1165 130.5072 122.8213 110.2411 126.7109 107.5149 110.8398 110.1463 111.0139 110.8945 106.4659 104.0296 109.7512 106.0367 114.3041 112.0598 110.1499 121.8197 106.5601 131.611 121.6716 107.5303 130.7207 126.3374 116.5857 116.972 113.0878 108.4674 108.1507 110.2476 109.7451 106.932 112.9372 108.073 110.1401 108.4784 110.1088 106.8856 112.2388 109.0124 109.6128 109.8029 109.3797 106.6355 112.1581 109.1964 109.2434 109.6373 109.8563 106.5899 112.7061 109.0946 109.4336 109.5849 109.5683 106.2457 110.8997 111.4897 110.9139 107.8963 107.6186 107.8627 111.0824 110.9256 111.3912 107.6545 107.8155 107.8074</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="196">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="196">19 19 15 15 20 20 20 18 18 9 9 9 11 11 11 15 15 15 6 6 6 11 11 11 15 15 15 6 6 9 9 15 15 6 6 9 9 11 11 5 5 5 13 13 13 29 29 29 5 5 7 7 29 29 6 6 6 12 12 12 30 30 30 6 6 6 8 8 8 30 30 30 7 7 7 14 14 14 31 31 31 7 7 10 10 31 31 5 5 5 32 32 32 33 33 33 5 5 19 19 5 5 14 14 7 7 7 36 36 36 37 37 37 6 6 20 20 6 6 16 16 1 1 5 5 13 13 13 18 18 18 13 13 13 17 17 17 2 2 2 16 16 16 41 41 41 15 15 15 42 42 42 18 18 18 43 43 43 44 44 44 21 21 21 45 45 45 46 46 46 22 22 22 47 47 47 48 48 48 23 23 23 49 49 49 50 50 50 24 24 24 51 51 51 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="196">1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="196">15 15 19 19 18 18 18 20 20 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 14 14 14 14 19 19 19 19 17 17 17 17 17 17 17 17 17 16 16 16 16 20 20 20 20 21 21 21 21 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="196">5 21 3 11 16 22 41 4 13 7 13 29 7 13 29 7 13 29 10 32 33 10 32 33 10 32 33 14 19 14 19 14 19 1 21 1 21 1 21 8 12 30 8 12 30 8 12 30 16 20 16 20 16 20 10 14 31 10 14 31 10 14 31 17 36 37 17 36 37 17 36 37 9 34 35 9 34 35 9 34 35 11 38 11 38 11 38 8 34 35 8 34 35 8 34 35 8 38 8 38 1 3 1 3 16 39 40 16 39 40 16 39 40 17 18 17 18 2 4 2 4 23 42 23 42 12 39 40 12 39 40 2 22 41 2 22 41 24 43 44 24 43 44 24 43 44 25 45 46 25 45 46 26 47 48 26 47 48 26 47 48 27 49 50 27 49 50 27 49 50 28 51 52 28 51 52 28 51 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="196">2.8128 -176.7672 -179.8759 -0.8612 -1.4796 121.2362 -119.8143 175.1916 -1.9309 61.8677 -174.5041 -56.1046 -54.5495 69.0787 -172.5218 -168.9289 -45.3006 73.0988 -64.1568 174.3337 57.8418 51.9387 -69.5707 173.9374 165.5241 44.0146 -72.4773 58.8929 -120.4084 -56.3854 124.3134 -177.7352 2.9636 114.0686 -66.4092 -120.5578 58.9644 -3.4329 176.0893 0.7587 128.5255 -113.3452 -122.7816 4.9853 123.1146 116.1772 -116.0559 2.0734 -100.2108 83.7411 20.8287 -155.2194 142.777 -33.2711 -61.9687 55.149 178.7204 169.0825 -73.7998 49.7716 53.2365 170.3542 -66.0744 -42.1285 -166.139 78.0277 84.2692 -39.7413 -155.5746 -160.5806 75.409 -40.4243 60.7322 -60.7 -177.6116 -57.2487 -178.6809 64.4075 179.6644 58.2322 -58.6794 -57.6847 122.3828 58.5976 -121.3349 -179.6302 0.4374 2.0526 122.0517 -118.882 122.0644 -117.9364 1.1298 -118.4973 1.5018 120.5681 -0.7875 179.1449 178.3326 -1.735 -1.4401 177.4401 179.4017 -1.7181 53.1919 -68.3068 174.1316 176.5835 55.0847 -62.4769 -67.5746 170.9267 53.3651 -7.7996 177.3372 168.7923 -6.0709 -178.3727 4.8589 5.0391 -171.7294 -2.0712 -178.2163 178.4499 2.3048 -29.4015 91.9883 -149.8696 144.5835 -94.0266 24.1154 4.7314 -114.9413 118.842 -169.8831 70.4442 -55.7725 63.1823 -59.4332 -175.0665 179.5914 56.9759 -58.6575 -53.2032 -175.8187 68.5479 133.0891 -106.9032 9.5274 -50.779 69.2287 -174.3406 -178.5599 -56.6881 59.6862 -56.9408 64.9309 -178.6947 60.5892 -177.5391 -61.1647 176.9385 55.2019 -61.0145 57.1638 -64.5728 179.2107 -59.4825 178.7809 62.5644 -179.683 58.3538 -57.4994 58.8971 -63.0661 -178.9193 -57.796 -179.7592 64.3876 -60.0231 179.7217 59.4997 61.461 -58.7941 -179.0162 178.2799 58.0248 -62.1973 60.1531 -59.5427 -179.6366 -178.161 62.1432 -57.9507 -61.9546 178.3496</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="196">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.229093"
                                 y3="0.88736"
                                 z3="-1.541414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.910428"
                                 y3="0.954028"
                                 z3="1.74087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.166876"
                                 y3="-0.053061"
                                 z3="-3.281302">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.193971"
                                 y3="1.320886"
                                 z3="2.436364">
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                                 x3="-1.72049"
                                 y3="-1.003011"
                                 z3="-0.143994">
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                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.867514"
                                 y3="-1.503239"
                                 z3="1.070741">
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                           <atom elementType="C"
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                                 x3="-0.621289"
                                 y3="-3.046492"
                                 z3="0.886621">
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                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.341037"
                                 y3="-3.547068"
                                 z3="-0.408101">
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                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.088382"
                                 y3="-1.73002"
                                 z3="-0.081482">
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                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.858166"
                                 y3="-3.246439"
                                 z3="-0.253445">
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                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.025037"
                                 y3="-1.432959"
                                 z3="-1.434403">
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                           <atom elementType="C"
                                 id="a12"
                                 x3="0.856486"
                                 y3="-3.491284"
                                 z3="0.90649">
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                                 id="a13"
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                                 y3="-0.742259"
                                 z3="1.199247">
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.831031"
                                 y3="-2.746331"
                                 z3="-1.590513">
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.834536"
                                 y3="0.49407"
                                 z3="-0.311978">
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.612026"
                                 y3="-1.167769"
                                 z3="0.779088">
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                           <atom elementType="C"
                                 id="a17"
                                 x3="1.839789"
                                 y3="-2.521651"
                                 z3="0.223346">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.663167"
                                 y3="-0.103935"
                                 z3="1.03248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.726807"
                                 y3="-0.23606"
                                 z3="-2.236231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.553021"
                                 y3="0.591866"
                                 z3="1.846634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.394442"
                                 y3="1.429796"
                                 z3="0.456036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.240198"
                                 y3="0.50078"
                                 z3="-0.243863">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.399102"
                                 y3="2.886087"
                                 z3="0.117742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.369002"
                                 y3="1.49033"
                                 z3="0.069156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.754164"
                                 y3="3.539299"
                                 z3="0.426365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.9078"
                                 y3="2.145613"
                                 z3="-1.209469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.750768"
                                 y3="5.024743"
                                 z3="0.074061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.036102"
                                 y3="3.127431"
                                 z3="-0.903134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.469187"
                                 y3="-1.34816"
                                 z3="2.001599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.118867"
                                 y3="-3.552375"
                                 z3="1.7513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.177661"
                                 y3="-4.63521"
                                 z3="-0.54424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.752703"
                                 y3="-1.345065"
                                 z3="-0.877619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.598738"
                                 y3="-1.508444"
                                 z3="0.871399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.265451"
                                 y3="-3.801732"
                                 z3="0.609237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.401633"
                                 y3="-3.617515"
                                 z3="-1.141211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.951721"
                                 y3="-4.493092"
                                 z3="0.445885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.168828"
                                 y3="-3.618163"
                                 z3="1.964141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.374069"
                                 y3="-3.238857"
                                 z3="-2.436541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.679146"
                                 y3="-2.510892"
                                 z3="-0.877579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.883239"
                                 y3="-2.862836"
                                 z3="0.371798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.438346"
                                 y3="-0.417802"
                                 z3="1.76266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.841471"
                                 y3="1.158814"
                                 z3="1.414848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.432511"
                                 y3="1.022319"
                                 z3="-0.803279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.602868"
                                 y3="-0.304088"
                                 z3="-0.91206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.591511"
                                 y3="3.384161"
                                 z3="0.701173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.131683"
                                 y3="3.044552"
                                 z3="-0.94959">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.988787"
                                 y3="2.270335"
                                 z3="0.762725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.190114"
                                 y3="0.981323"
                                 z3="0.607859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.000159"
                                 y3="3.409832"
                                 z3="1.498644">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.554493"
                                 y3="3.021377"
                                 z3="-0.137432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.086976"
                                 y3="2.673571"
                                 z3="-1.735718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.266926"
                                 y3="1.36947"
                                 z3="-1.912859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.987634"
                                 y3="5.571309"
                                 z3="0.640622">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.718757"
                                 y3="5.487142"
                                 z3="0.295518">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.544334"
                                 y3="5.186436"
                                 z3="-0.990444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.885093"
                                 y3="2.632817"
                                 z3="-0.418547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.700685"
                                 y3="3.930896"
                                 z3="-0.236402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.409181"
                                 y3="3.598866"
                                 z3="-1.819497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                           <bond atomRefs2="a28 a58" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 30 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.25439999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H30O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h8,13-15,18,21H,3-7,9-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,27,26,25,24,23,22,21,12,17,10,9,14,8,7,16,11,18,15,13,6,19,20,5,3,4,2,1/CRV:8.3,13.3,16.3,17.3,19.3,20.3,22.3,23.3,25.1,26.1/rA:58OOO1O1CCCCCCC3CC3C3C3C3CCC3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8s9;s5;s7;s6;s8s11;s1s5;s13;s12s16;s2s16;s1s3s11;s2s4s13;s15;s18;s21;s22;s23;s24;s25;s26;s6;s7;s8;s9;s9;s10;s10;s12;s12;s14;s17;s17;s18;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1950489 0.1540635 0.1111409</array>
                  </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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">0.2836 -6.8751 1.3108</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.0047</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-151.7590 -154.0207 -186.3103</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2958 -2.1339 -4.2289</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.2710 10.0093 -22.2803 0.2958 -2.1339 -4.2289</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1.6257 -48.2904 39.6890 -14.0615 -16.2163 7.5331 -9.2785 -30.9751 -10.3618 -8.6290</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7258.1969 -5545.1678 -2011.8448 -268.3002 36.0814 -218.0335 22.9750 23.5514 -37.3244 -2148.8530 -1495.4989 -1232.8915 -14.8562 -6.3922 -76.6896</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.178013"
                                 y3="0.941485"
                                 z3="-1.549917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.979806"
                                 y3="0.95003"
                                 z3="1.755925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.054735"
                                 y3="-0.101051"
                                 z3="-3.323955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.203616"
                                 y3="1.27043"
                                 z3="2.533809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.73679"
                                 y3="-0.971468"
                                 z3="-0.166041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.873972"
                                 y3="-1.486839"
                                 z3="1.076304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.649256"
                                 y3="-3.050515"
                                 z3="0.889625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.331713"
                                 y3="-3.533018"
                                 z3="-0.449389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.110186"
                                 y3="-1.724092"
                                 z3="-0.104218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.8684"
                                 y3="-3.253676"
                                 z3="-0.305363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.02231"
                                 y3="-1.382899"
                                 z3="-1.432826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.833866"
                                 y3="-3.510919"
                                 z3="1.00163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.428288"
                                 y3="-0.737779"
                                 z3="1.208503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.807192"
                                 y3="-2.713516"
                                 z3="-1.610131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.851696"
                                 y3="0.538856"
                                 z3="-0.331712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.645556"
                                 y3="-1.191129"
                                 z3="0.79031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.864881"
                                 y3="-2.589951"
                                 z3="0.287845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.706685"
                                 y3="-0.139926"
                                 z3="1.031372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.673089"
                                 y3="-0.206846"
                                 z3="-2.249243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.603687"
                                 y3="0.5754"
                                 z3="1.889159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.457892"
                                 y3="1.462101"
                                 z3="0.443658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.345221"
                                 y3="0.424783"
                                 z3="-0.255187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.485906"
                                 y3="2.951646"
                                 z3="0.204231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.416124"
                                 y3="1.501497"
                                 z3="0.022701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.903456"
                                 y3="3.562619"
                                 z3="0.36047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.01686"
                                 y3="2.078584"
                                 z3="-1.278986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.89878"
                                 y3="5.096241"
                                 z3="0.186484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.094987"
                                 y3="3.151151"
                                 z3="-1.013404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.485137"
                                 y3="-1.294191"
                                 z3="1.979503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.201844"
                                 y3="-3.560386"
                                 z3="1.70348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.153354"
                                 y3="-4.614124"
                                 z3="-0.585961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.771981"
                                 y3="-1.318606"
                                 z3="-0.888034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.59226"
                                 y3="-1.515801"
                                 z3="0.868882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.252434"
                                 y3="-3.831461"
                                 z3="0.556222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.394369"
                                 y3="-3.616324"
                                 z3="-1.2058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.917893"
                                 y3="-4.545126"
                                 z3="0.615534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.109674"
                                 y3="-3.546269"
                                 z3="2.073331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.314279"
                                 y3="-3.142837"
                                 z3="-2.488273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.743472"
                                 y3="-2.640514"
                                 z3="-0.81074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.895565"
                                 y3="-2.930728"
                                 z3="0.505697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.495761"
                                 y3="-0.495871"
                                 z3="1.725193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.924359"
                                 y3="1.097502"
                                 z3="1.368267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.540862"
                                 y3="0.839948"
                                 z3="-0.89292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.798649"
                                 y3="-0.419226"
                                 z3="-0.815336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.811605"
                                 y3="3.432525"
                                 z3="0.944816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.080495"
                                 y3="3.183703"
                                 z3="-0.797022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.962406"
                                 y3="2.315725"
                                 z3="0.619448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.228841"
                                 y3="1.067605"
                                 z3="0.642952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.304494"
                                 y3="3.302268"
                                 z3="1.361138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.583687"
                                 y3="3.101659"
                                 z3="-0.38266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.202554"
                                 y3="2.514119"
                                 z3="-1.89224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.452586"
                                 y3="1.254821"
                                 z3="-1.881437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.247826"
                                 y3="5.577066"
                                 z3="0.940915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.914372"
                                 y3="5.51923"
                                 z3="0.294995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.518419"
                                 y3="5.379096"
                                 z3="-0.813001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.937004"
                                 y3="2.733143"
                                 z3="-0.429776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.676303"
                                 y3="3.998242"
                                 z3="-0.438588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.504889"
                                 y3="3.55331"
                                 z3="-1.957938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                           <bond atomRefs2="a28 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 30 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.25439999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H30O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h8,13-15,18,21H,3-7,9-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,27,26,25,24,23,22,21,12,17,10,9,14,8,7,16,11,18,15,13,6,19,20,5,3,4,2,1/CRV:8.3,13.3,16.3,17.3,19.3,20.3,22.3,23.3,25.1,26.1/rA:58OOO1O1CCCCCCC3CC3C3C3C3CCC3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8s9;s5;s7;s6;s8s11;s1s5;s13;s12s16;s2s16;s1s3s11;s2s4s13;s15;s18;s21;s22;s23;s24;s25;s26;s6;s7;s8;s9;s9;s10;s10;s12;s12;s14;s17;s17;s18;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1901860 0.1494154 0.1084245</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= 320 322 322 322 323 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 26106 NPrTT= 132006 LenC2= 22260 LenP2D= 67712.</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= 340 RedAO= T EigKep= 5.14D-04 NBF= 340</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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= 322 323 323 323 323 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.17248468483</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.37853003032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.206045345487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.51072909703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132199066707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1230.52935462184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.981374475189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.72229695164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.192942329804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.80141547277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079118521131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.80729957259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005884099818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.80765336990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000353797313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.80774519680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091826893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.80776851261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023315816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.80790343864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134926030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.80791416969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010731044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.80791023236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003937329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.80791472028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004487926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.80791486269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.80791486517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.80791486564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.80791486566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.80791486574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</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">-1231.80791487</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">1.226815130835e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.500884989495e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.226847835335e+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=      369546 IEndB=      369546 NGot=   402653184 MDV=   402416219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402416219 LenY=   402300178</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">1.11558259e-01 -2.70488661e+00 5.15720977e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002898357 0.006785065 0.005741004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014318449 0.007575966 0.000610582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036653041 -0.000862722 -0.066326178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054879176 0.037844109 0.035481311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002621299 -0.000389432 -0.007258391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007104822 -0.002424394 0.012189140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005320323 -0.010607252 0.006969698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001069007 -0.003718032 -0.002301119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009473373 0.002818494 -0.002250586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007842753 -0.008605169 -0.002190465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007814213 0.024476197 0.011877617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004538537 -0.007461034 0.006615823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004528450 0.009613718 0.004663559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000148788 -0.021451000 0.002881400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000400373 -0.007390314 0.000808444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014635618 0.003924445 0.001446518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007228720 -0.006161333 -0.009971502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008692845 -0.004626231 0.002288655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022361845 -0.006290637 0.040510388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038010006 -0.034950408 -0.025113886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005409100 0.006961995 0.006549017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003484508 0.000540348 -0.003951719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005388883 0.005289952 -0.004178185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002503428 0.003734140 -0.000787375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002173537 -0.000194715 0.001566138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001010150 0.000399769 -0.001097557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003274381 0.003985897 0.000384219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002770613 0.004308427 -0.003632755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001819227 0.001560778 -0.006812234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001697953 0.001134952 -0.006430508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000077175 0.003123093 0.001082055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002256424 0.000950113 0.000474227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001344899 0.001395325 0.002255067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001726913 -0.001639790 0.002093419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000844095 -0.000452027 -0.000418028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001842285 -0.000540090 -0.000249626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001179773 0.002016071 -0.001645301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004483103 -0.000589242 -0.009676915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000784067 -0.001213179 0.003254231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000367548 0.000890766 0.000859225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002146631 -0.003232407 -0.005906796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000118187 -0.003986581 0.001737504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000411112 -0.002556496 0.003276488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002234068 -0.001309578 0.000422810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002920478 0.000701467 0.001123545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001762984 -0.001682885 0.003544804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000065271 -0.001241327 -0.002088356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002190477 -0.002263767 -0.000036406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000549360 -0.000405343 0.001085182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000223708 -0.000657687 -0.000792641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000630823 -0.000295283 0.000969902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000434227 -0.001700753 -0.000124515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004847620 0.002338027 0.003726681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006040615 0.003545713 0.001195504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001368731 -0.000094793 -0.006343377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004996046 -0.004002533 0.003153605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002756594 0.003949969 0.003909804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002853067 0.003131633 -0.005163141</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066326178</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011013150</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">-1231.82557253139</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.82558878663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016255235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.82558809490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000691727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.82558888885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000793944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.82558891589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.82558892144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.82558892222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.82558892216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.82558892223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</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">-1231.82558892</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">1.225634537197e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.433835302799e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.194045719657e+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=      369546 IEndB=      369546 NGot=   402653184 MDV=   402416219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402416219 LenY=   402300178</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="340">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="340">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="340">-18.807520 -18.794788 -18.760793 -18.751471 -10.027558 -10.019294 -9.972873 -9.953915 -9.943171 -9.938606 -9.936289 -9.932004 -9.931893 -9.931748 -9.927766 -9.927537 -9.925245 -9.919116 -9.915739 -9.913867 -9.906541 -9.897057 -9.889834 -9.888309 -9.884454 -9.884174 -9.877547 -9.873044 -1.005378 -0.994096 -0.942085 -0.931458 -0.823824 -0.779169 -0.737937 -0.733330 -0.723175 -0.708381 -0.699236 -0.693302 -0.676554 -0.672689 -0.622705 -0.612878 -0.604571 -0.585645 -0.570321 -0.561933 -0.550984 -0.542808 -0.520404 -0.518287 -0.513506 -0.505135 -0.488890 -0.464955 -0.457641 -0.447906 -0.431387 -0.424920 -0.418546 -0.415176 -0.408739 -0.406045 -0.400863 -0.394106 -0.393143 -0.385254 -0.381629 -0.374445 -0.373075 -0.370575 -0.368535 -0.360795 -0.359072 -0.355652 -0.349738 -0.347494 -0.341538 -0.339613 -0.328878 -0.327092 -0.321547 -0.317644 -0.310116 -0.309454 -0.301754 -0.301178 -0.298681 -0.288739 -0.286014 -0.285318 -0.281770 -0.278456 -0.276516 -0.275472 -0.272808 -0.250273 -0.242639 -0.235735 -0.226613 -0.222685 -0.193338 -0.097154 -0.077906 -0.018638 0.015985 0.029722 0.048434 0.057996 0.059584 0.068656 0.075493 0.083753 0.087509 0.091435 0.095052 0.097499 0.101473 0.103397 0.107068 0.110235 0.116223 0.122101 0.125379 0.126588 0.131508 0.133917 0.138860 0.140668 0.145318 0.148484 0.152167 0.153465 0.157376 0.160635 0.163766 0.172862 0.174915 0.176872 0.178786 0.183314 0.185081 0.188984 0.189996 0.192447 0.194961 0.198356 0.200608 0.201213 0.207947 0.214238 0.215836 0.219164 0.222921 0.227059 0.231824 0.234080 0.237594 0.242328 0.248369 0.249657 0.252708 0.257899 0.265682 0.271113 0.273043 0.278794 0.279635 0.284768 0.287621 0.288460 0.290617 0.293093 0.300634 0.309501 0.312327 0.314273 0.318867 0.324846 0.325923 0.332999 0.339296 0.343145 0.348088 0.352294 0.354123 0.356280 0.364418 0.368141 0.370041 0.377170 0.388288 0.393759 0.396764 0.402881 0.405959 0.414968 0.418652 0.421784 0.430764 0.441081 0.441718 0.450640 0.455962 0.460388 0.464073 0.474504 0.479528 0.483745 0.486139 0.491827 0.500179 0.506986 0.508973 0.511465 0.519725 0.524913 0.537278 0.540959 0.548091 0.554405 0.563059 0.574715 0.589222 0.599036 0.605083 0.610483 0.612491 0.629492 0.637687 0.650315 0.658366 0.661457 0.689089 0.698749 0.704452 0.721498 0.742018 0.752186 0.776896 0.785162 0.799262 0.804230 0.811240 0.821736 0.846610 0.861318 0.866191 0.867848 0.880566 0.884353 0.899692 0.906938 0.913661 0.921230 0.931560 0.936193 0.946419 0.960901 0.964864 0.970280 0.979530 0.991731 1.000758 1.007839 1.026223 1.031021 1.032079 1.039115 1.050861 1.058084 1.060261 1.075657 1.080609 1.086072 1.089007 1.105475 1.107840 1.111786 1.116301 1.124574 1.136226 1.139752 1.144962 1.155735 1.162431 1.171458 1.188596 1.190193 1.207148 1.216087 1.226119 1.239912 1.241098 1.258442 1.284706 1.301676 1.330537 1.351307 1.367963 1.369623 1.407694 1.462418 1.481882 1.487671 1.569963 1.667672 1.709127 1.721311 1.784147 1.819329 22.334561 22.408410 22.482905 22.511495 22.529334 22.542018 22.554408 22.570533 22.588452 22.599607 22.625217 22.634462 22.643957 22.650272 22.659733 22.666779 22.673590 22.681441 22.683933 22.713699 22.721345 22.759535 22.778355 22.801292 41.529752 41.548866 41.550443 41.590231</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="340">29.115143 29.115852 29.116866 29.116620 15.955598 15.955513 15.957577 15.954168 15.955836 15.951821 15.957353 15.958933 15.954849 15.956587 15.951508 15.951262 15.956241 15.957446 15.957724 15.957084 15.956840 15.954087 15.957936 15.958781 15.959284 15.957023 15.957680 15.957658 2.460259 2.431456 2.740599 2.702337 1.371564 1.581896 1.545337 1.445917 1.505231 1.492076 1.505870 1.519010 1.462609 1.535654 1.559125 1.602218 1.511015 1.544077 1.484363 1.507964 1.542398 1.637425 1.366583 1.307369 1.375094 1.379472 1.425522 1.262443 1.382438 1.039962 1.148215 1.372654 1.282572 1.207530 1.272221 1.189690 1.109677 1.415446 1.367373 1.424028 1.341668 1.617361 1.198360 1.459704 1.651534 1.266398 1.609744 1.292422 1.403076 1.333420 1.240979 1.349191 1.394114 1.261003 1.468017 1.264493 1.584360 1.455584 1.519637 1.554845 1.516414 1.543235 1.270449 1.278635 1.471197 1.522897 1.474380 1.169507 1.145820 1.843475 1.859123 1.695140 2.274263 2.355787 1.701081 1.793373 1.884714 1.663815 1.985592 1.993510 2.004635 1.474031 1.713025 1.218809 1.278664 1.310681 1.298274 1.107464 1.292893 1.219325 1.151526 1.088015 1.306625 1.335457 1.357572 1.175759 1.344548 1.491037 1.398015 1.205705 1.238671 1.765346 1.458401 1.268287 1.315939 1.285163 1.147893 1.345080 1.380527 1.638816 1.462762 1.334826 1.257701 0.908542 1.128596 1.464884 1.184716 1.205181 1.468065 1.467261 1.563514 1.538437 1.337314 1.588384 1.438452 1.423382 1.357544 1.568536 1.596184 1.522485 1.664930 1.478882 1.679028 1.428231 1.800514 1.537426 1.520321 1.497875 1.570202 1.471189 1.451764 1.365509 1.633449 1.487766 1.690688 1.575985 1.693480 1.773810 1.582045 1.539777 1.517634 1.818908 2.006392 2.126308 1.815881 1.612316 1.926230 1.792944 1.783193 1.985129 1.798990 1.884850 1.785030 1.897348 1.665107 1.833066 1.893955 2.102176 2.108694 2.130830 1.928589 2.015285 2.290191 2.008385 2.023894 2.245392 2.169974 2.330134 2.372805 2.409714 2.482078 2.451602 2.004841 1.879269 2.198833 2.190281 2.338388 2.044109 1.982871 2.034505 2.049770 2.420054 1.772353 2.333882 1.896804 1.961390 2.211204 1.968589 2.207077 1.868729 2.358155 2.200863 2.182223 2.662044 1.876553 2.166606 2.122689 2.111860 2.164445 2.338125 2.497691 2.428996 2.413043 2.512828 2.321301 2.604263 2.422373 2.534231 2.637587 2.764484 2.805481 2.778652 2.667240 2.744302 2.727308 2.867182 2.681790 2.856980 2.906374 2.857468 2.794778 2.921405 2.934182 2.997777 2.863009 2.907387 2.926452 2.983618 2.997688 2.849956 2.993287 2.819452 2.773277 2.951309 2.891945 2.695062 2.717452 2.594701 2.866492 2.888249 2.801728 2.791378 2.703010 2.761952 2.806784 2.827398 2.721699 2.824526 2.828513 2.706629 2.786777 2.710932 2.698778 2.875347 2.813910 2.841186 2.682495 2.884985 3.015302 2.935311 3.011355 2.955992 3.109029 3.184991 2.866469 2.896757 2.913912 2.958252 3.241677 3.602736 5.119346 4.920322 5.452503 5.373066 57.412229 57.408066 57.401907 57.413380 57.414107 57.408272 57.410016 57.406680 57.410259 57.407982 57.399598 57.399498 57.396126 57.402072 57.379683 57.380904 57.381015 57.375578 57.378483 57.403294 57.396820 57.408243 57.399652 57.407979 105.847208 105.844438 105.840227 105.838261</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.225634537197D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13607S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-11T17:06:37.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="340">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="340">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                        id="a30"
                        x3="-1.20184365"
                        y3="-3.56038577"
                        z3="1.70347962"/>
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                        id="a31"
                        x3="-1.15335386"
                        y3="-4.61412357"
                        z3="-0.585961"/>
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                        id="a32"
                        x3="-3.77198074"
                        y3="-1.31860605"
                        z3="-0.88803426"/>
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                        id="a33"
                        x3="-3.59225961"
                        y3="-1.51580066"
                        z3="0.86888236"/>
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                        id="a34"
                        x3="-3.25243367"
                        y3="-3.8314611"
                        z3="0.55622201"/>
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                        id="a35"
                        x3="-3.39436861"
                        y3="-3.61632443"
                        z3="-1.20579955"/>
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                        id="a36"
                        x3="0.91789336"
                        y3="-4.54512595"
                        z3="0.61553425"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.10967398"
                        y3="-3.54626917"
                        z3="2.07333056"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.31427923"
                        y3="-3.14283669"
                        z3="-2.48827283"/>
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                        x3="1.74347229"
                        y3="-2.64051424"
                        z3="-0.81073977"/>
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                        id="a40"
                        x3="2.89556451"
                        y3="-2.93072814"
                        z3="0.5056968"/>
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                        id="a41"
                        x3="3.49576084"
                        y3="-0.49587134"
                        z3="1.72519306"/>
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                        id="a42"
                        x3="-2.92435921"
                        y3="1.09750185"
                        z3="1.36826705"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.54086166"
                        y3="0.83994765"
                        z3="-0.89292018"/>
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                        id="a44"
                        x3="3.79864945"
                        y3="-0.41922566"
                        z3="-0.81533647"/>
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                        id="a45"
                        x3="-1.8116055"
                        y3="3.4325253"
                        z3="0.94481595"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.08049482"
                        y3="3.18370286"
                        z3="-0.79702171"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.96240619"
                        y3="2.31572467"
                        z3="0.61944767"/>
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                        id="a48"
                        x3="5.22884109"
                        y3="1.06760537"
                        z3="0.64295182"/>
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                        id="a49"
                        x3="-4.30449418"
                        y3="3.30226808"
                        z3="1.36113801"/>
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                        id="a50"
                        x3="-4.58368687"
                        y3="3.10165921"
                        z3="-0.38265992"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.20255399"
                        y3="2.51411897"
                        z3="-1.89224023"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.45258558"
                        y3="1.25482128"
                        z3="-1.88143662"/>
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                        id="a53"
                        x3="-3.2478256"
                        y3="5.57706582"
                        z3="0.94091515"/>
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                        id="a54"
                        x3="-4.91437206"
                        y3="5.51922951"
                        z3="0.29499488"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-3.51841871"
                        y3="5.37909576"
                        z3="-0.81300097"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.93700384"
                        y3="2.73314298"
                        z3="-0.42977582"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.67630253"
                        y3="3.99824162"
                        z3="-0.43858816"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.50488915"
                        y3="3.55330971"
                        z3="-1.9579383"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.25439999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H30O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h8,13-15,18,21H,3-7,9-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,27,26,25,24,23,22,21,12,17,10,9,14,8,7,16,11,18,15,13,6,19,20,5,3,4,2,1/CRV:8.3,13.3,16.3,17.3,19.3,20.3,22.3,23.3,25.1,26.1/rA:58OOO1O1CCCCCCC3CC3C3C3C3CCC3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8s9;s5;s7;s6;s8s11;s1s5;s13;s12s16;s2s16;s1s3s11;s2s4s13;s15;s18;s21;s22;s23;s24;s25;s26;s6;s7;s8;s9;s9;s10;s10;s12;s12;s14;s17;s17;s18;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000184666</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H30O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.17801"
                        y3="0.94149"
                        z3="-1.54992"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.97981"
                        y3="0.95003"
                        z3="1.75593"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.05474"
                        y3="-0.10105"
                        z3="-3.32396"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.20362"
                        y3="1.27043"
                        z3="2.53381"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.73679"
                        y3="-0.97147"
                        z3="-0.16604"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.87397"
                        y3="-1.48684"
                        z3="1.0763"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.64926"
                        y3="-3.05051"
                        z3="0.88963"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.33171"
                        y3="-3.53302"
                        z3="-0.44939"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.11019"
                        y3="-1.72409"
                        z3="-0.10422"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.8684"
                        y3="-3.25368"
                        z3="-0.30536"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.02231"
                        y3="-1.3829"
                        z3="-1.43283"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.83387"
                        y3="-3.51092"
                        z3="1.00163"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.42829"
                        y3="-0.73778"
                        z3="1.2085"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.80719"
                        y3="-2.71352"
                        z3="-1.61013"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.8517"
                        y3="0.53886"
                        z3="-0.33171"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.64556"
                        y3="-1.19113"
                        z3="0.79031"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.86488"
                        y3="-2.58995"
                        z3="0.28785"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.70669"
                        y3="-0.13993"
                        z3="1.03137"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.67309"
                        y3="-0.20685"
                        z3="-2.24924"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.60369"
                        y3="0.5754"
                        z3="1.88916"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.45789"
                        y3="1.4621"
                        z3="0.44366"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.34522"
                        y3="0.42478"
                        z3="-0.25519"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.48591"
                        y3="2.95165"
                        z3="0.20423"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.41612"
                        y3="1.5015"
                        z3="0.0227"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.90346"
                        y3="3.56262"
                        z3="0.36047"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.01686"
                        y3="2.07858"
                        z3="-1.27899"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.89878"
                        y3="5.09624"
                        z3="0.18648"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.09499"
                        y3="3.15115"
                        z3="-1.0134"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.48514"
                        y3="-1.29419"
                        z3="1.9795"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.20184"
                        y3="-3.56039"
                        z3="1.70348"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.15335"
                        y3="-4.61412"
                        z3="-0.58596"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.77198"
                        y3="-1.31861"
                        z3="-0.88803"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.59226"
                        y3="-1.5158"
                        z3="0.86888"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.25243"
                        y3="-3.83146"
                        z3="0.55622"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.39437"
                        y3="-3.61632"
                        z3="-1.2058"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.91789"
                        y3="-4.54513"
                        z3="0.61553"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.10967"
                        y3="-3.54627"
                        z3="2.07333"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.31428"
                        y3="-3.14284"
                        z3="-2.48827"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.74347"
                        y3="-2.64051"
                        z3="-0.81074"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.89557"
                        y3="-2.93073"
                        z3="0.5057"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.49576"
                        y3="-0.49587"
                        z3="1.72519"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.92436"
                        y3="1.0975"
                        z3="1.36827"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.54086"
                        y3="0.83995"
                        z3="-0.89292"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.79865"
                        y3="-0.41923"
                        z3="-0.81534"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.81161"
                        y3="3.43253"
                        z3="0.94482"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.08049"
                        y3="3.1837"
                        z3="-0.79702"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.96241"
                        y3="2.31573"
                        z3="0.61945"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.22884"
                        y3="1.0676"
                        z3="0.64295"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.30449"
                        y3="3.30227"
                        z3="1.36114"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.58369"
                        y3="3.10166"
                        z3="-0.38266"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.20255"
                        y3="2.51412"
                        z3="-1.89224"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.45259"
                        y3="1.25482"
                        z3="-1.88144"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.24783"
                        y3="5.57707"
                        z3="0.94092"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.91437"
                        y3="5.51923"
                        z3="0.2950"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-3.51842"
                        y3="5.3791"
                        z3="-0.8130"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.9370"
                        y3="2.73314"
                        z3="-0.42978"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.6763"
                        y3="3.99824"
                        z3="-0.43859"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.50489"
                        y3="3.55331"
                        z3="-1.95794"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
               </bondArray>
               <formula concise="C 24 H 30 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.25439999999975</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/C24H30O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h8,13-15,18,21H,3-7,9-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,27,26,25,24,23,22,21,12,17,10,9,14,8,7,16,11,18,15,13,6,19,20,5,3,4,2,1/CRV:8.3,13.3,16.3,17.3,19.3,20.3,22.3,23.3,25.1,26.1/rA:58OOO1O1CCCCCCC3CC3C3C3C3CCC3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8s9;s5;s7;s6;s8s11;s1s5;s13;s12s16;s2s16;s1s3s11;s2s4s13;s15;s18;s21;s22;s23;s24;s25;s26;s6;s7;s8;s9;s9;s10;s10;s12;s12;s14;s17;s17;s18;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30925.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=000184666-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000184666</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000560 0.000108 0.070672 0.022521</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.650956e-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">2782.3295139009</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">792</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">103</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">103</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H30O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.993862"
                                 y3="1.118185"
                                 z3="1.563418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.040593"
                                 y3="0.557915"
                                 z3="-1.80981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.053446"
                                 y3="-0.135041"
                                 z3="3.307232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.057481"
                                 y3="1.294131"
                                 z3="-2.538619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.933709"
                                 y3="-0.640993"
                                 z3="0.181855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.209797"
                                 y3="-1.299198"
                                 z3="-1.081553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.282481"
                                 y3="-2.878767"
                                 z3="-0.908037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.016956"
                                 y3="-3.235384"
                                 z3="0.442847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.426031"
                                 y3="-1.118649"
                                 z3="0.145755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.475191"
                                 y3="-2.668122"
                                 z3="0.333544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.284933"
                                 y3="-1.192309"
                                 z3="1.430711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.083605"
                                 y3="-3.611246"
                                 z3="-1.054501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.208099"
                                 y3="-0.809736"
                                 z3="-1.237907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.322957"
                                 y3="-2.541157"
                                 z3="1.596294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.756249"
                                 y3="0.86208"
                                 z3="0.357947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.325286"
                                 y3="-1.489756"
                                 z3="-0.848521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.285009"
                                 y3="-2.909385"
                                 z3="-0.35831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.561686"
                                 y3="-0.656877"
                                 z3="-1.106904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.702236"
                                 y3="-0.111556"
                                 z3="2.245591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.615959"
                                 y3="0.452546"
                                 z3="-1.915248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.191577"
                                 y3="1.890765"
                                 z3="-0.399252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.321744"
                                 y3="-0.23561"
                                 z3="0.168519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.931281"
                                 y3="3.35626"
                                 z3="-0.15141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.571839"
                                 y3="0.620802"
                                 z3="-0.126757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.209823"
                                 y3="4.226611"
                                 z3="-0.273745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.29745"
                                 y3="1.061256"
                                 z3="1.164672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.910389"
                                 y3="5.729782"
                                 z3="-0.091802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.554098"
                                 y3="1.91211"
                                 z3="0.881521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.79137"
                                 y3="-0.985666"
                                 z3="-1.970301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.938201"
                                 y3="-3.266901"
                                 z3="-1.712441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.044488"
                                 y3="-4.331912"
                                 z3="0.569819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.982766"
                                 y3="-0.602221"
                                 z3="0.945822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.879332"
                                 y3="-0.813612"
                                 z3="-0.815585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.979326"
                                 y3="-3.154481"
                                 z3="-0.52258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.042159"
                                 y3="-2.932695"
                                 z3="1.24321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.022568"
                                 y3="-4.646144"
                                 z3="-0.67578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.325952"
                                 y3="-3.688345"
                                 z3="-2.132084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.902922"
                                 y3="-3.064371"
                                 z3="2.461297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.17844"
                                 y3="-2.94619"
                                 z3="0.74236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.227574"
                                 y3="-3.437559"
                                 z3="-0.600185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.254588"
                                 y3="-1.149661"
                                 z3="-1.819488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.737404"
                                 y3="1.629939"
                                 z3="-1.315476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.623955"
                                 y3="0.318737"
                                 z3="0.825672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.617817"
                                 y3="-1.155507"
                                 z3="0.714271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.193022"
                                 y3="3.70727"
                                 z3="-0.903845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.469013"
                                 y3="3.497836"
                                 z3="0.842059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.269084"
                                 y3="1.511855"
                                 z3="-0.709249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.274628"
                                 y3="0.04632"
                                 z3="-0.766712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.673161"
                                 y3="4.05642"
                                 z3="-1.266873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.950067"
                                 y3="3.896258"
                                 z3="0.481467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.593273"
                                 y3="1.637717"
                                 z3="1.797675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.580849"
                                 y3="0.164203"
                                 z3="1.753205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.195337"
                                 y3="6.0853"
                                 z3="-0.857575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.82912"
                                 y3="6.338837"
                                 z3="-0.176102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.463096"
                                 y3="5.926002"
                                 z3="0.900709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.289405"
                                 y3="1.347322"
                                 z3="0.277631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.292417"
                                 y3="2.828575"
                                 z3="0.320371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-7.05194"
                                 y3="2.220363"
                                 z3="1.819086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                           <bond atomRefs2="a28 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 30 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.25439999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H30O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h8,13-15,18,21H,3-7,9-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,27,26,25,24,23,22,21,12,17,10,9,14,8,7,16,11,18,15,13,6,19,20,5,3,4,2,1/CRV:8.3,13.3,16.3,17.3,19.3,20.3,22.3,23.3,25.1,26.1/rA:58OOO1O1CCCCCCC3CC3C3C3C3CCC3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8s9;s5;s7;s6;s8s11;s1s5;s13;s12s16;s2s16;s1s3s11;s2s4s13;s15;s18;s21;s22;s23;s24;s25;s26;s6;s7;s8;s9;s9;s10;s10;s12;s12;s14;s17;s17;s18;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1901861 0.1494154 0.1084245</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= 26106 NPrTT= 132006 LenC2= 22260 LenP2D= 67712.</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= 340 RedAO= T EigKep= 5.14D-04 NBF= 340</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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= 323 323 323 323 324 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.20884971293</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.39302655183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184176838905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.44911595466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056089402828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1230.71725740058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.731858554081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.77601143017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.058754029586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.81531116846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039299738298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.82480265523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009491486764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.82540782388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000605168651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.82546769909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059875216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.82550248067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034781573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.82537655732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000125923346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.82538752728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010969956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.82538505445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002472832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.82538791430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002859856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.82538799133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.82538799402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.82538799444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.82538799459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.82538799464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-1231.82538799</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">1.225635297363e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.433836296118e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.194046096860e+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=      370114 IEndB=      370114 NGot=   402653184 MDV=   402415651</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402415651 LenY=   402299610</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652260 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= 730000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 2.44D-14 1.00D-09 XBig12= 4.84D+02 8.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 2.44D-14 1.00D-09 XBig12= 1.85D+02 2.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 2.44D-14 1.00D-09 XBig12= 5.60D-01 8.89D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 2.44D-14 1.00D-09 XBig12= 3.08D-04 1.04D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 4 Test12= 2.44D-14 1.00D-09 XBig12= 4.15D-08 1.30D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 2.44D-14 1.00D-09 XBig12= 4.71D-12 1.59D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.44D-14 1.00D-09 XBig12= 3.35D-15 3.48D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.71D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 806 with 177 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 261.19 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">271.099 6.801 296.686 -22.183 -16.204 215.775</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">445.311 51.704 532.396 -84.784 -73.181 432.458</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">PT18215.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-13T19:29:24.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-18.80752 -18.79478 -18.76079 -18.75147 -10.02756 -10.01929 -9.97287 -9.95391 -9.94317 -9.93859 -9.93629 -9.93199 -9.93189 -9.93174 -9.92775 -9.92754 -9.92525 -9.91912 -9.91573 -9.91387 -9.90653 -9.89707 -9.88983 -9.88830 -9.88445 -9.88417 -9.87754 -9.87304 -1.00538 -0.99409 -0.94209 -0.93145 -0.82382 -0.77917 -0.73794 -0.73332 -0.72317 -0.70838 -0.69923 -0.69330 -0.67655 -0.67269 -0.62270 -0.61288 -0.60457 -0.58565 -0.57032 -0.56193 -0.55098 -0.54281 -0.52040 -0.51829 -0.51350 -0.50513 -0.48889 -0.46495 -0.45764 -0.44790 -0.43138 -0.42492 -0.41854 -0.41518 -0.40874 -0.40604 -0.40086 -0.39410 -0.39314 -0.38525 -0.38163 -0.37445 -0.37307 -0.37057 -0.36853 -0.36079 -0.35907 -0.35565 -0.34974 -0.34749 -0.34153 -0.33962 -0.32888 -0.32709 -0.32155 -0.31764 -0.31011 -0.30945 -0.30175 -0.30118 -0.29868 -0.28874 -0.28601 -0.28531 -0.28177 -0.27846 -0.27652 -0.27547 -0.27280 -0.25027 -0.24264 -0.23573 -0.22662 -0.22269 -0.19334</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="237">-0.09715 -0.07790 -0.01864 0.01600 0.02972 0.04845 0.05799 0.05959 0.06867 0.07550 0.08375 0.08751 0.09144 0.09506 0.09749 0.10148 0.10340 0.10707 0.11023 0.11622 0.12210 0.12538 0.12660 0.13151 0.13392 0.13887 0.14068 0.14532 0.14849 0.15217 0.15347 0.15738 0.16064 0.16378 0.17287 0.17492 0.17687 0.17879 0.18332 0.18508 0.18899 0.19000 0.19245 0.19497 0.19837 0.20062 0.20122 0.20795 0.21424 0.21584 0.21916 0.22293 0.22706 0.23183 0.23409 0.23759 0.24233 0.24837 0.24966 0.25272 0.25788 0.26568 0.27114 0.27304 0.27878 0.27964 0.28477 0.28763 0.28846 0.29061 0.29309 0.30063 0.30952 0.31233 0.31428 0.31886 0.32484 0.32593 0.33300 0.33929 0.34314 0.34810 0.35230 0.35412 0.35629 0.36441 0.36815 0.37005 0.37717 0.38829 0.39376 0.39675 0.40290 0.40595 0.41497 0.41864 0.42178 0.43078 0.44109 0.44171 0.45062 0.45596 0.46038 0.46408 0.47449 0.47956 0.48376 0.48615 0.49186 0.50019 0.50700 0.50898 0.51151 0.51973 0.52492 0.53733 0.54100 0.54810 0.55441 0.56306 0.57475 0.58924 0.59908 0.60506 0.61049 0.61248 0.62951 0.63774 0.65032 0.65840 0.66150 0.68913 0.69877 0.70448 0.72150 0.74203 0.75221 0.77688 0.78514 0.79930 0.80423 0.81122 0.82174 0.84662 0.86132 0.86621 0.86785 0.88057 0.88437 0.89971 0.90694 0.91367 0.92123 0.93157 0.93618 0.94643 0.96091 0.96487 0.97029 0.97954 0.99174 1.00077 1.00785 1.02621 1.03103 1.03209 1.03913 1.05088 1.05809 1.06027 1.07565 1.08062 1.08608 1.08901 1.10548 1.10784 1.11179 1.11631 1.12457 1.13620 1.13975 1.14496 1.15574 1.16245 1.17147 1.18860 1.19021 1.20716 1.21609 1.22612 1.23993 1.24109 1.25845 1.28471 1.30166 1.33054 1.35131 1.36796 1.36961 1.40769 1.46242 1.48188 1.48767 1.56996 1.66766 1.70915 1.72133 1.78417 1.81931 22.33456 22.40841 22.48291 22.51150 22.52934 22.54202 22.55441 22.57054 22.58846 22.59961 22.62522 22.63446 22.64396 22.65028 22.65973 22.66678 22.67359 22.68144 22.68393 22.71370 22.72135 22.75953 22.77836 22.80130 41.52976 41.54887 41.55044 41.59024</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">O O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.254581 -0.238241 -0.192431 -0.225333 0.045325 -0.316338 -0.071523 -0.229228 -0.509264 -0.482632 0.257499 -0.520024 0.049193 -0.428421 0.278944 0.367411 -0.590690 -0.239799 0.031691 0.091885 -0.281491 -0.387444 -0.441098 -0.342863 -0.349582 -0.361005 -0.694206 -0.696781 0.257593 0.226416 0.234408 0.252511 0.228726 0.217228 0.239348 0.215576 0.220122 0.281914 0.251431 0.239629 0.240110 0.226947 0.242244 0.199237 0.223389 0.237407 0.232789 0.178968 0.196173 0.206718 0.209874 0.190262 0.212386 0.214188 0.214105 0.207511 0.216056 0.217764</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.254581 -0.238241 -0.192431 -0.225333 0.045325 -0.058745 0.154893 0.005180 -0.028027 -0.026055 0.257499 -0.084326 0.049193 -0.146507 0.278944 0.367411 -0.099630 0.000311 0.031691 0.091885 -0.054544 0.054036 0.019698 0.068895 0.053308 0.039131 -0.053528 -0.055450</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">4.75416045e-01 -2.67151552e+00 -5.50500469e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.71099316e+02 6.80143511e+00 2.96685642e+02 -2.21831373e+01 -1.62044774e+01 2.15775470e+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">-10.9211 -8.9830 -0.0004 0.0005 0.0006 5.6032 14.0836 15.4575 25.2623</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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               <property>
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                  <atom elementType="H"
                        id="a31"
                        x3="-1.153354"
                        y3="-4.614124"
                        z3="-0.585961"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.771981"
                        y3="-1.318606"
                        z3="-0.888034"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.59226"
                        y3="-1.515801"
                        z3="0.868882"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.252434"
                        y3="-3.831461"
                        z3="0.556222"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.394369"
                        y3="-3.616324"
                        z3="-1.2058"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.917893"
                        y3="-4.545126"
                        z3="0.615534"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.109674"
                        y3="-3.546269"
                        z3="2.073331"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.314279"
                        y3="-3.142837"
                        z3="-2.488273"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.743472"
                        y3="-2.640514"
                        z3="-0.81074"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.895565"
                        y3="-2.930728"
                        z3="0.505697"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.495761"
                        y3="-0.495871"
                        z3="1.725193"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.924359"
                        y3="1.097502"
                        z3="1.368267"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.540862"
                        y3="0.839948"
                        z3="-0.89292"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.798649"
                        y3="-0.419226"
                        z3="-0.815336"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.811605"
                        y3="3.432525"
                        z3="0.944816"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.080495"
                        y3="3.183703"
                        z3="-0.797022"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.962406"
                        y3="2.315725"
                        z3="0.619448"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.228841"
                        y3="1.067605"
                        z3="0.642952"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.304494"
                        y3="3.302268"
                        z3="1.361138"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.583687"
                        y3="3.101659"
                        z3="-0.38266"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.202554"
                        y3="2.514119"
                        z3="-1.89224"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.452586"
                        y3="1.254821"
                        z3="-1.881437"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.247826"
                        y3="5.577066"
                        z3="0.940915"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.914372"
                        y3="5.51923"
                        z3="0.294995"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-3.518419"
                        y3="5.379096"
                        z3="-0.813001"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.937004"
                        y3="2.733143"
                        z3="-0.429776"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.676303"
                        y3="3.998242"
                        z3="-0.438588"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.504889"
                        y3="3.55331"
                        z3="-1.957938"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.25439999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H30O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h8,13-15,18,21H,3-7,9-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,27,26,25,24,23,22,21,12,17,10,9,14,8,7,16,11,18,15,13,6,19,20,5,3,4,2,1/CRV:8.3,13.3,16.3,17.3,19.3,20.3,22.3,23.3,25.1,26.1/rA:58OOO1O1CCCCCCC3CC3C3C3C3CCC3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8s9;s5;s7;s6;s8s11;s1s5;s13;s12s16;s2s16;s1s3s11;s2s4s13;s15;s18;s21;s22;s23;s24;s25;s26;s6;s7;s8;s9;s9;s10;s10;s12;s12;s14;s17;s17;s18;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
