<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000182924</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-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="-5.43414"
                        y3="-0.64475"
                        z3="-0.08261"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.23039"
                        y3="0.19551"
                        z3="-0.51585"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.03485"
                        y3="-0.04855"
                        z3="-0.10803"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-6.38459"
                        y3="0.11603"
                        z3="0.73887"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-7.71086"
                        y3="-0.14805"
                        z3="0.01271"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-6.35456"
                        y3="-0.44431"
                        z3="2.15437"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-7.94261"
                        y3="0.83347"
                        z3="-1.13035"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.08738"
                        y3="-0.37592"
                        z3="0.02036"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.19792"
                        y3="0.77317"
                        z3="0.26449"/>
                  <atom elementType="C"
                        id="a10"
                        x3="6.90464"
                        y3="-1.1124"
                        z3="-0.4532"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.75062"
                        y3="1.03891"
                        z3="0.55798"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.89164"
                        y3="0.28389"
                        z3="-0.23833"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.34269"
                        y3="-0.06334"
                        z3="-0.00427"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.51544"
                        y3="0.67398"
                        z3="0.73848"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.29476"
                        y3="-1.28675"
                        z3="-0.72342"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.69134"
                        y3="-0.53729"
                        z3="0.28387"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.06471"
                        y3="1.84405"
                        z3="-0.02327"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.04128"
                        y3="-0.79654"
                        z3="0.03265"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.41193"
                        y3="1.61263"
                        z3="-0.26707"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.12001"
                        y3="0.8331"
                        z3="0.72721"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.92196"
                        y3="-1.12898"
                        z3="-0.73778"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.18583"
                        y3="-1.44087"
                        z3="1.00501"/>
                  <atom elementType="C"
                        id="a23"
                        x3="8.16058"
                        y3="-0.85554"
                        z3="-1.27307"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.09727"
                        y3="1.18836"
                        z3="0.71291"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-8.55058"
                        y3="-0.10667"
                        z3="0.73203"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.69701"
                        y3="-1.18773"
                        z3="-0.38266"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.59642"
                        y3="-1.51549"
                        z3="2.1639"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.35701"
                        y3="-0.35058"
                        z3="2.60258"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-7.06611"
                        y3="0.06713"
                        z3="2.81026"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-8.85591"
                        y3="0.58774"
                        z3="-1.68428"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-8.04051"
                        y3="1.86468"
                        z3="-0.77444"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.10963"
                        y3="0.80664"
                        z3="-1.84666"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.24682"
                        y3="-1.86904"
                        z3="-0.93327"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.53595"
                        y3="0.9844"
                        z3="1.64156"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.39419"
                        y3="1.99711"
                        z3="0.1405"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.12679"
                        y3="1.37351"
                        z3="1.30078"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.78538"
                        y3="-2.08993"
                        z3="-1.27063"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.00571"
                        y3="-1.36377"
                        z3="0.48632"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.68088"
                        y3="2.86371"
                        z3="-0.05419"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.40734"
                        y3="-1.81759"
                        z3="0.04117"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.10273"
                        y3="2.42309"
                        z3="-0.48568"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.67738"
                        y3="1.6501"
                        z3="1.28702"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.27306"
                        y3="-1.80014"
                        z3="-1.29817"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.77453"
                        y3="-2.35865"
                        z3="1.10683"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.25989"
                        y3="-1.56864"
                        z3="1.57976"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.74585"
                        y3="-0.63127"
                        z3="1.49296"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.81753"
                        y3="-1.73108"
                        z3="-1.2871"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.90948"
                        y3="-0.59567"
                        z3="-2.31006"/>
                  <atom elementType="H"
                        id="a49"
                        x3="8.73303"
                        y3="-0.00848"
                        z3="-0.86988"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
               </bondArray>
               <formula concise="C 20 H 26 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.2121999999998</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/C20H26O3/c1-5-16(4)23-20-12-10-18(11-13-20)21-14-17-6-8-19(9-7-17)22-15(2)3/h6-13,15-16H,5,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,22,23,6,5,16,17,18,19,20,21,14,15,11,10,4,9,13,12,8,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3/rA:49OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1;;s2;s3s9;s2;s3;s8;s8;s9;s9;s12s16;s12s17;s13s14;s13s15;s10;s10;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/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-25093.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=000182924.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">000182924</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">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 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="49">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">4 8 10 12 11 13 5 6 24 7 25 26 27 28 29 30 31 32 14 15 11 16 17 22 23 33 34 35 18 19 20 21 20 36 21 37 18 38 19 39 40 41 42 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4687 1.3772 1.4728 1.3701 1.4623 1.3815 1.5349 1.5227 1.1105 1.5244 1.1065 1.1124 1.0982 1.0976 1.0946 1.0961 1.0953 1.0989 1.3947 1.4181 1.5005 1.4004 1.4074 1.521 1.5217 1.1116 1.106 1.1043 1.4014 1.413 1.3939 1.4175 1.4045 1.0859 1.3819 1.0887 1.3974 1.0928 1.3885 1.0899 1.0847 1.0871 1.0848 1.0888 1.0951 1.0973 1.0987 1.0947 1.0981 1.099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">4 10 11 1 1 1 5 5 6 4 4 4 7 7 25 4 4 4 27 27 28 5 5 5 30 30 31 1 1 14 11 11 16 2 2 2 22 22 23 3 3 3 9 9 34 2 2 18 3 3 20 8 8 20 8 8 21 9 9 18 9 9 19 12 12 16 12 12 17 13 13 14 13 13 15 10 10 10 44 44 45 10 10 10 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">8 12 13 5 6 24 6 24 24 7 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 15 15 16 17 17 22 23 33 23 33 33 9 34 35 34 35 35 18 19 19 20 21 21 20 36 36 21 37 37 18 38 38 19 39 39 16 40 40 17 41 41 14 42 42 15 43 43 44 45 46 45 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">119.3354 119.7359 117.5038 101.8553 108.4566 108.6449 113.1737 112.2496 111.8381 112.0447 109.9843 108.5531 110.3668 109.7048 105.9897 111.2636 111.4757 111.8561 106.255 107.9021 107.832 111.1795 112.0953 110.9662 107.507 107.2594 107.6107 125.9073 112.4571 121.6245 120.1902 119.9517 119.857 108.4937 101.831 108.3711 113.605 112.1144 111.7542 104.5564 108.3344 108.3665 111.7231 113.0196 110.519 125.6174 112.848 121.529 126.0572 112.1276 121.8141 119.2479 121.3777 119.3734 119.1676 119.0502 121.7819 120.764 119.2908 119.9409 120.4393 120.048 119.5125 118.5501 121.4971 119.9503 118.8531 119.3023 121.8431 119.0395 121.8452 119.1153 119.1059 119.0907 121.8034 111.6859 111.7975 111.1544 107.899 107.5924 106.4571 111.5442 111.1007 111.245 108.3237 107.9726 106.4481</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="114">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">8 8 8 4 4 12 12 12 10 10 13 13 13 11 11 1 1 1 6 6 6 24 24 24 1 1 1 5 5 5 24 24 24 4 4 4 25 25 25 26 26 26 1 1 15 15 1 1 14 14 16 16 16 17 17 17 11 11 17 17 11 11 16 16 2 2 2 23 23 23 33 33 33 2 2 2 22 22 22 33 33 33 2 2 19 19 2 2 18 18 3 3 21 21 3 3 20 20 8 8 36 36 8 8 37 37 9 9 38 38 9 9 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">4 4 4 8 8 10 10 10 12 12 11 11 11 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 15 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">5 6 24 14 15 22 23 33 18 19 9 34 35 20 21 7 25 26 7 25 26 7 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 20 36 20 36 21 37 21 37 3 34 35 3 34 35 18 38 18 38 19 39 19 39 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 16 40 16 40 17 41 17 41 14 42 14 42 15 43 15 43 13 42 13 42 13 43 13 43 12 40 12 40 12 41 12 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">162.4085 -77.9901 43.7784 -7.6035 173.5984 -79.0118 160.8914 42.9498 -4.2477 176.6155 179.8996 60.6316 -59.3092 -2.9417 177.4354 -85.9156 150.937 35.3909 157.8698 34.7224 -80.8236 30.1135 -93.0339 151.42 -57.6739 60.742 -178.4367 54.5641 172.98 -66.1987 -177.4653 -59.0494 61.772 175.8725 -63.7644 56.583 -61.1962 59.167 179.5143 55.2314 175.5946 -64.0581 -178.7917 0.8488 -0.0961 179.5444 178.7937 -1.0069 -0.0631 -179.8637 -39.7202 77.235 -157.3682 140.6654 -102.3794 23.0174 -179.0068 1.7438 0.6079 -178.6414 178.5633 -1.3196 -1.0524 179.0647 -174.4366 64.549 -54.2614 -61.9732 177.0124 58.2021 65.9177 -55.0967 -173.9071 177.0353 -61.9914 56.4102 60.598 -178.4287 -60.0271 -67.4786 53.4947 171.8963 -179.3424 0.0815 -0.2756 179.1483 179.0184 -0.5414 -0.1584 -179.7182 -179.5008 0.545 0.0881 -179.8661 179.3941 -0.6818 -0.2471 179.677 0.0822 -179.9623 -179.5656 0.3899 0.2291 -179.6929 -179.976 0.1021 0.0474 -179.3856 179.2919 -0.1411 0.8221 -179.6298 -179.2944 0.2536</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">261</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 18145 NPrTT= 91512 LenC2= 13071 LenP2D= 40289.</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= 282 RedAO= T EigKep= 5.83D-04 NBF= 282</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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 10 out of a maximum of 261</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="141">0.00220 0.00275 0.00446 0.00461 0.00475 0.00656 0.00855 0.01235 0.01337 0.01529 0.01708 0.01944 0.01986 0.01990 0.02007 0.02033 0.02062 0.02067 0.02084 0.02086 0.02092 0.02097 0.02100 0.02105 0.02111 0.02136 0.02149 0.02189 0.03150 0.03361 0.03737 0.04228 0.04336 0.04825 0.05042 0.05237 0.05524 0.05556 0.05580 0.05624 0.05669 0.05722 0.05748 0.05767 0.06441 0.07360 0.07797 0.08155 0.08527 0.11394 0.12098 0.13732 0.14924 0.15687 0.15934 0.15997 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16025 0.16041 0.16069 0.16103 0.16111 0.16191 0.17348 0.17489 0.19804 0.20141 0.21984 0.22003 0.22112 0.22494 0.22973 0.23016 0.23780 0.24077 0.24912 0.24962 0.25066 0.25111 0.25450 0.29254 0.29642 0.30038 0.30224 0.30533 0.31225 0.32241 0.32292 0.32604 0.32742 0.32981 0.33038 0.33189 0.33520 0.33793 0.33826 0.33867 0.33907 0.34066 0.34101 0.34137 0.34168 0.34242 0.34275 0.34323 0.34357 0.34610 0.34821 0.34912 0.34958 0.35121 0.35341 0.35422 0.35436 0.36138 0.37413 0.39762 0.40452 0.40709 0.41239 0.42264 0.43459 0.44691 0.45214 0.45531 0.45689 0.46078 0.47263 0.48286 0.49093 0.51930 0.56089</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.25786205D-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">0.00082699 0.00000030</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000018 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="251">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000104 0.000012 0.003942 0.000827</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.468073e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">4 8 10 12 11 13 5 6 24 7 25 26 27 28 29 30 31 32 14 15 11 16 17 22 23 33 34 35 18 19 20 21 20 36 21 37 18 38 19 39 40 41 42 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4875 1.4068 1.4906 1.4031 1.4746 1.4092 1.5387 1.5391 1.1116 1.5421 1.1081 1.1072 1.1045 1.1036 1.1057 1.1051 1.1067 1.1035 1.4144 1.4205 1.513 1.4142 1.4181 1.5392 1.5319 1.1099 1.1125 1.1098 1.4197 1.4176 1.4136 1.4191 1.4173 1.0939 1.4029 1.0943 1.4118 1.0948 1.4073 1.0971 1.0939 1.0942 1.094 1.0943 1.1057 1.1035 1.1043 1.105 1.1031 1.1042</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">4 10 11 1 1 1 5 5 6 4 4 4 7 7 25 4 4 4 27 27 28 5 5 5 30 30 31 1 1 14 11 11 16 2 2 2 22 22 23 3 3 3 9 9 34 2 2 18 3 3 20 8 8 20 8 8 21 9 9 18 9 9 19 12 12 16 12 12 17 13 13 14 13 13 15 10 10 10 44 44 45 10 10 10 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">8 12 13 5 6 24 6 24 24 7 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 15 15 16 17 17 22 23 33 23 33 33 9 34 35 34 35 35 18 19 19 20 21 21 20 36 36 21 37 37 18 38 38 19 39 39 16 40 40 17 41 41 14 42 42 15 43 43 44 45 46 45 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">119.3987 119.5564 117.0005 105.2394 110.1774 108.5267 112.9301 109.0226 110.7248 113.2225 108.0196 108.0485 110.2285 110.0877 107.0105 109.9953 111.7637 110.3377 108.0326 108.3978 108.2152 111.1139 111.1723 110.3408 107.8068 108.3131 107.9737 125.6321 115.0004 119.3592 121.1998 120.3164 118.4532 110.1748 104.891 108.4555 112.9768 110.5881 109.5259 108.5788 108.3513 110.0352 111.1637 110.6072 108.0767 125.3544 115.0461 119.5862 125.0663 115.3641 119.5692 120.2 121.2994 118.5003 120.4731 118.5447 120.9817 121.2459 119.0317 119.7116 121.0518 119.8765 119.0711 119.6495 121.2843 119.0657 120.0096 118.534 121.4497 120.1333 121.2926 118.574 120.2648 118.6902 121.0448 110.2696 111.7902 109.9064 108.2245 108.3909 108.165 110.2867 110.6288 110.2477 108.7209 108.5758 108.3208</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">8 8 8 4 4 12 12 12 10 10 13 13 13 11 11 1 1 1 6 6 6 24 24 24 1 1 1 5 5 5 24 24 24 4 4 4 25 25 25 26 26 26 1 1 15 15 1 1 14 14 16 16 16 17 17 17 11 11 17 17 11 11 16 16 2 2 2 23 23 23 33 33 33 2 2 2 22 22 22 33 33 33 2 2 19 19 2 2 18 18 3 3 21 21 3 3 20 20 8 8 36 36 8 8 37 37 9 9 38 38 9 9 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">4 4 4 8 8 10 10 10 12 12 11 11 11 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 15 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">5 6 24 14 15 22 23 33 18 19 9 34 35 20 21 7 25 26 7 25 26 7 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 20 36 20 36 21 37 21 37 3 34 35 3 34 35 18 38 18 38 19 39 19 39 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 16 40 16 40 17 41 17 41 14 42 14 42 15 43 15 43 13 42 13 42 13 43 13 43 12 40 12 40 12 41 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">160.4021 -77.5706 43.8136 -3.4483 177.6143 -77.8882 160.2393 43.281 -2.7742 178.5642 176.3177 55.4681 -62.4974 2.421 -177.8245 -65.5975 172.043 56.6036 174.1758 51.8164 -63.6231 50.6517 -71.7077 172.8528 -62.5408 57.4573 177.9173 54.8156 174.8137 -64.7263 177.394 -62.6079 57.8521 178.3388 -61.5879 58.1816 -60.54 59.5332 179.3028 57.2823 177.3555 -62.8749 -178.7578 1.0341 0.1372 179.9291 178.9454 -0.7792 -0.0637 -179.7883 -40.6003 78.4977 -161.4328 141.4413 -99.4607 20.6089 -177.6885 3.5042 0.3069 -178.5004 177.3022 -2.9838 -0.7116 179.0024 179.0279 58.5849 -61.5373 -64.0255 175.5315 55.4093 59.1409 -61.302 178.5757 -179.535 -59.2181 60.5742 60.4406 -179.2425 -59.4502 -63.3126 57.0043 176.7966 -178.8414 0.9115 -0.2358 179.5171 178.5835 -0.4847 -0.1613 -179.2294 179.9876 0.1434 0.2427 -179.6015 -179.9383 -0.0907 -0.1693 179.6783 -0.2283 179.6201 179.9741 -0.1775 0.0803 -179.7637 179.7981 -0.0459 0.1605 -179.5978 178.9598 -0.7985 0.6447 179.685 -179.0716</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.434141"
                                 y3="-0.644748"
                                 z3="-0.082612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.23039"
                                 y3="0.19551"
                                 z3="-0.515852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.034848"
                                 y3="-0.048546"
                                 z3="-0.108031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-6.384588"
                                 y3="0.116027"
                                 z3="0.738866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-7.710862"
                                 y3="-0.148051"
                                 z3="0.012709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-6.354555"
                                 y3="-0.444306"
                                 z3="2.154373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-7.942607"
                                 y3="0.833472"
                                 z3="-1.13035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.087382"
                                 y3="-0.375924"
                                 z3="0.020361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.197923"
                                 y3="0.77317"
                                 z3="0.26449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.904644"
                                 y3="-1.112404"
                                 z3="-0.453198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.750615"
                                 y3="1.038911"
                                 z3="0.557982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.891643"
                                 y3="0.283888"
                                 z3="-0.238326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.342691"
                                 y3="-0.063335"
                                 z3="-0.004268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.51544"
                                 y3="0.673982"
                                 z3="0.738479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.294758"
                                 y3="-1.286746"
                                 z3="-0.723422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.691338"
                                 y3="-0.537286"
                                 z3="0.283873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.064706"
                                 y3="1.844048"
                                 z3="-0.023273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.041277"
                                 y3="-0.796543"
                                 z3="0.032653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.411926"
                                 y3="1.61263"
                                 z3="-0.267069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.120011"
                                 y3="0.833101"
                                 z3="0.727207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.92196"
                                 y3="-1.128981"
                                 z3="-0.73778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.185827"
                                 y3="-1.440871"
                                 z3="1.005008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="8.160579"
                                 y3="-0.855543"
                                 z3="-1.273071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.097268"
                                 y3="1.188361"
                                 z3="0.712907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-8.550585"
                                 y3="-0.106667"
                                 z3="0.732028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.697013"
                                 y3="-1.187735"
                                 z3="-0.382662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.596423"
                                 y3="-1.515493"
                                 z3="2.163895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.357005"
                                 y3="-0.350578"
                                 z3="2.602581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.066115"
                                 y3="0.067134"
                                 z3="2.810257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-8.85591"
                                 y3="0.587741"
                                 z3="-1.684284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-8.040508"
                                 y3="1.86468"
                                 z3="-0.774442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.109635"
                                 y3="0.806637"
                                 z3="-1.84666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.246824"
                                 y3="-1.869041"
                                 z3="-0.933274">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.535952"
                                 y3="0.9844"
                                 z3="1.641563">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.394194"
                                 y3="1.997108"
                                 z3="0.140499">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.126787"
                                 y3="1.373508"
                                 z3="1.300784">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
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                                 x3="-3.785381"
                                 y3="-2.089927"
                                 z3="-1.270627">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
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                                 y3="-1.363774"
                                 z3="0.486322">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.680878"
                                 y3="2.86371"
                                 z3="-0.054193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.407343"
                                 y3="-1.817588"
                                 z3="0.041173">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.102728"
                                 y3="2.42309"
                                 z3="-0.485676">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.677379"
                                 y3="1.650104"
                                 z3="1.287022">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.273063"
                                 y3="-1.800135"
                                 z3="-1.298168">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.774532"
                                 y3="-2.35865"
                                 z3="1.106833">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.259888"
                                 y3="-1.568644"
                                 z3="1.57976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.745853"
                                 y3="-0.631265"
                                 z3="1.492959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.817533"
                                 y3="-1.731079"
                                 z3="-1.287104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.909483"
                                 y3="-0.595673"
                                 z3="-2.31006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.733033"
                                 y3="-0.008479"
                                 z3="-0.869882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 26 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2121999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26O3/c1-5-16(4)23-20-12-10-18(11-13-20)21-14-17-6-8-19(9-7-17)22-15(2)3/h6-13,15-16H,5,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,22,23,6,5,16,17,18,19,20,21,14,15,11,10,4,9,13,12,8,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3/rA:49OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1;;s2;s3s9;s2;s3;s8;s8;s9;s9;s12s16;s12s17;s13s14;s13s15;s10;s10;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.3492 -5.8060 4.1321</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.8660 -2.1048 -12.7612 -14.3492 -5.8060 4.1321</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">29.5562 21.2394 -24.3540 26.9226 -47.7859 29.7998 -8.9734 2.5416 -11.2991 -8.8343</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-19884.1886 -902.5084 -755.5249 -349.4308 126.4143 262.5545 -9.4205 359.5534 -9.5994 -3655.6008 -3760.5885 -283.3826 53.3650 114.1914 77.3090</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="-5.61846"
                                 y3="-0.653396"
                                 z3="-0.029578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.402614"
                                 y3="0.328612"
                                 z3="-0.384213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.008592"
                                 y3="-0.134428"
                                 z3="-0.346896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-6.500922"
                                 y3="0.188954"
                                 z3="0.82155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-7.906256"
                                 y3="0.047782"
                                 z3="0.211057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-6.433024"
                                 y3="-0.281517"
                                 z3="2.285358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-8.016987"
                                 y3="0.64758"
                                 z3="-1.205318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.229023"
                                 y3="-0.433572"
                                 z3="-0.013476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.209366"
                                 y3="0.695298"
                                 z3="0.179825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="7.105314"
                                 y3="-0.985149"
                                 z3="-0.430258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.72818"
                                 y3="0.883854"
                                 z3="0.424226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.014895"
                                 y3="0.364483"
                                 z3="-0.180166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.407929"
                                 y3="-0.171068"
                                 z3="-0.184881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.564598"
                                 y3="0.58744"
                                 z3="0.705227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.470928"
                                 y3="-1.324246"
                                 z3="-0.819564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.78315"
                                 y3="-0.595797"
                                 z3="0.118073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.062383"
                                 y3="1.820652"
                                 z3="0.049962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.172365"
                                 y3="-0.771976"
                                 z3="-0.061783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.45031"
                                 y3="1.663527"
                                 z3="-0.121373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.156195"
                                 y3="0.720088"
                                 z3="0.617797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.076723"
                                 y3="-1.194535"
                                 z3="-0.905377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.298804"
                                 y3="-1.53392"
                                 z3="0.994767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="8.429291"
                                 y3="-0.698574"
                                 z3="-1.145596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.171936"
                                 y3="1.247065"
                                 z3="0.732766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-8.627383"
                                 y3="0.540345"
                                 z3="0.893188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-8.164306"
                                 y3="-1.028743"
                                 z3="0.189401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.806207"
                                 y3="-1.317892"
                                 z3="2.366669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.400785"
                                 y3="-0.258543"
                                 z3="2.67509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.059077"
                                 y3="0.366148"
                                 z3="2.926608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-9.03016"
                                 y3="0.501217"
                                 z3="-1.621497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.808454"
                                 y3="1.734429"
                                 z3="-1.196569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.290937"
                                 y3="0.166997"
                                 z3="-1.88322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.498679"
                                 y3="-1.686928"
                                 z3="-1.039731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.479252"
                                 y3="0.755802"
                                 z3="1.500974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.407607"
                                 y3="1.900395"
                                 z3="0.115205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.117108"
                                 y3="1.291276"
                                 z3="1.334503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.998929"
                                 y3="-2.107033"
                                 z3="-1.372639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.130241"
                                 y3="-1.471488"
                                 z3="0.192367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.639919"
                                 y3="2.832752"
                                 z3="0.077945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.577356"
                                 y3="-1.786957"
                                 z3="-0.111071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.113851"
                                 y3="2.527112"
                                 z3="-0.227326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.670366"
                                 y3="1.523098"
                                 z3="1.179894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.483983"
                                 y3="-1.873061"
                                 z3="-1.526474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.804402"
                                 y3="-2.516665"
                                 z3="0.961419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.336339"
                                 y3="-1.658635"
                                 z3="1.519872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.924604"
                                 y3="-0.839945"
                                 z3="1.583173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="9.024184"
                                 y3="-1.625386"
                                 z3="-1.236337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.245848"
                                 y3="-0.295258"
                                 z3="-2.155853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="9.017913"
                                 y3="0.043008"
                                 z3="-0.577421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 26 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2121999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26O3/c1-5-16(4)23-20-12-10-18(11-13-20)21-14-17-6-8-19(9-7-17)22-15(2)3/h6-13,15-16H,5,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,22,23,6,5,16,17,18,19,20,21,14,15,11,10,4,9,13,12,8,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3/rA:49OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1;;s2;s3s9;s2;s3;s8;s8;s9;s9;s12s16;s12s17;s13s14;s13s15;s10;s10;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 12.066330 0.000000 5.642751 6.428014 0.000000 1.487519 12.960502 6.604558 0.000000 2.404905 14.324000 7.919445 1.538699 0.000000 2.482083 13.124499 6.944330 1.539053 2.565457 0.000000 2.971167 14.446482 8.092145 2.572350 1.542121 3.944233 0.000000 1.406811 10.665368 4.244136 2.499266 3.715395 3.188319 4.115586 0.000000 7.945923 4.246873 2.425947 8.748560 10.136373 8.948650 10.319844 6.539462 0.000000 12.734403 1.490596 7.165078 13.714051 15.060726 13.825927 15.229921 11.355401 5.212141 0.000000 6.545908 5.758565 1.474572 7.273284 8.677439 7.490310 8.898830 5.147917 1.513010 6.700087 0.000000 10.683024 1.403099 5.050954 11.560635 12.930952 11.728213 13.075206 9.279801 2.847811 2.500781 4.360157 0.000000 4.240911 7.829048 1.409161 5.203950 6.514055 5.600523 6.737293 2.838460 3.737435 8.555597 2.459031 6.445115 0.000000 2.509574 10.029915 3.777994 2.965522 4.402889 3.388181 4.845365 1.414376 5.798822 10.844786 4.312165 8.627939 2.453334 0.000000 2.384536 10.020394 3.691456 3.763494 4.755710 4.416088 4.970267 1.420487 6.110898 10.588836 4.904613 8.675819 2.447163 2.447101 0.000000 8.403105 3.769263 2.867557 9.343699 10.709166 9.472791 10.951726 7.015283 1.414202 4.374170 2.550686 2.447810 4.223425 6.483726 6.365791 0.000000 9.026864 3.683997 3.662065 9.732142 11.112158 9.978921 11.211791 7.632178 1.418071 4.944535 2.542866 2.446567 4.899570 6.772522 7.302781 2.433483 0.000000 9.791596 2.507841 4.238887 10.752801 12.109482 10.873082 12.324898 8.408340 2.462648 2.963681 3.852323 1.419652 5.613905 7.892840 7.700595 1.411845 2.822458 0.000000 10.332313 2.379617 4.813035 11.090218 12.466189 11.314703 12.555499 8.929741 2.459678 3.762970 3.841851 1.417649 6.139115 8.128959 8.494720 2.818032 1.407262 2.452036 0.000000 3.780587 8.626151 2.504601 4.381812 5.803503 4.698430 6.138232 2.454803 4.387545 9.475326 2.895497 7.224108 1.413631 1.417336 2.823797 5.135991 5.363509 6.537488 6.714339 0.000000 3.688327 8.630803 2.390166 4.946701 6.064093 5.476472 6.226562 2.450907 4.808294 9.196705 3.735643 7.297090 1.419114 2.825465 1.402853 5.002430 6.034437 6.319914 7.168357 2.447888 0.000000 12.987699 2.484707 7.560204 13.907938 15.307183 13.849089 15.626029 11.624032 5.615686 1.539248 7.024547 3.193845 8.891352 11.072376 10.923502 4.694657 5.485716 3.386957 4.425309 9.727264 9.572160 0.000000 14.092085 2.396296 8.494355 15.085378 16.408768 15.258893 16.501386 12.711603 6.510537 1.531911 8.017203 3.704085 9.898088 12.203801 11.921115 5.786738 6.048104 4.393342 4.739288 10.824725 10.520457 2.560656 0.000000 2.121145 12.657429 6.407886 1.111627 2.172171 2.194373 2.742219 2.675132 8.417625 13.513725 6.916554 11.258667 5.054595 2.689623 4.039407 9.163381 9.277277 10.569409 10.664666 4.051802 5.041397 13.757302 14.849565 0.000000 3.366026 15.085668 8.733652 2.156489 1.108126 2.725583 2.188106 4.595228 10.861308 15.861790 9.373605 13.685568 7.334088 5.066491 5.744496 11.493123 11.789861 12.902236 13.164988 6.479539 7.011118 16.061019 17.222708 2.560158 0.000000 2.582667 14.641264 8.222109 2.156211 1.107233 2.819347 2.185635 3.985203 10.515963 15.282250 9.098872 13.257791 6.820874 4.902595 4.809691 10.956246 11.583481 12.341900 12.902458 6.272108 6.187462 15.492308 16.650487 3.073123 1.780952 0.000000 2.755775 13.592325 7.414283 2.179719 2.778819 1.104514 4.253017 3.617871 9.492933 14.193800 8.086270 12.208817 6.080051 4.110804 4.612614 9.875899 10.611628 11.257196 11.907493 5.369780 5.752349 14.173219 15.647363 3.106597 2.990129 2.582351 0.000000 2.741992 12.207551 6.182519 2.201400 3.527418 1.103602 4.766879 2.938034 8.065392 12.906341 6.628398 10.817904 4.912228 2.822699 4.131909 8.580726 9.101624 9.969919 10.419147 3.964535 4.974455 12.873602 14.354869 2.575685 3.771516 3.795906 1.786772 0.000000 3.442947 13.862902 7.789463 2.184995 2.862392 1.105719 4.250836 4.158468 9.672496 14.619320 8.195810 12.467271 6.473441 4.146672 5.455827 10.280206 10.622364 11.677804 11.976617 5.430850 6.476395 14.611332 16.050110 2.525070 2.573854 3.264898 1.792615 1.789814 0.000000 3.937897 15.483255 9.133309 3.530302 2.197048 4.756185 1.105055 5.148833 11.384611 16.247519 9.977805 14.119480 7.785515 5.940829 5.905969 11.990990 12.278610 13.355164 13.613391 7.232824 7.192961 16.661984 17.507096 3.777339 2.547037 2.523852 4.915342 5.675408 4.958696 0.000000 3.443784 14.303520 8.065507 2.858485 2.199035 4.252018 1.106708 4.348823 10.165184 15.179058 8.730668 12.936309 6.754342 4.789856 5.320879 10.924299 10.942411 12.292674 12.306029 6.022362 6.443318 15.611320 16.419088 2.576440 2.542354 3.111697 4.797689 4.975796 4.408440 1.787160 0.000000 2.627967 13.776301 7.448737 2.817869 2.186053 4.279511 1.103476 3.637573 9.736067 14.515184 8.375226 12.424689 6.132570 4.556581 4.236465 10.299235 10.661285 11.645025 11.966644 5.738168 5.477040 14.967848 15.761309 3.043368 3.103855 2.547219 4.527848 4.952973 4.819529 1.790280 1.787780 0.000000 12.203018 2.121635 6.725686 13.265479 14.562824 13.426107 14.703125 10.849317 5.055742 1.109936 6.484655 2.673716 8.095866 10.463612 9.978631 4.041811 5.029780 2.684261 4.032958 9.134986 8.590578 2.191528 2.171478 13.126101 15.410862 14.729124 13.738986 12.547407 14.274442 15.693033 14.711367 13.939225 0.000000 6.442865 6.230782 2.108347 7.036033 8.513631 7.033551 8.917499 5.086847 2.177703 7.117954 1.112541 4.852981 2.694929 4.124837 5.031442 3.007853 3.148318 4.291317 4.384664 2.779722 4.015887 7.211475 8.504274 6.713403 9.129437 8.922775 7.624142 6.081305 7.681839 10.012170 8.770434 8.495604 6.975358 0.000000 6.546472 6.217719 2.127737 7.152323 8.518315 7.500969 8.618997 5.192524 2.168587 7.313219 1.109782 4.865529 2.770773 4.224973 5.129828 3.445894 2.656774 4.620205 4.056540 2.866846 4.097814 7.749629 8.525941 6.640678 9.169844 9.058866 8.213744 6.704584 8.124609 9.697695 8.321776 8.140390 7.162675 1.798772 0.000000 2.810075 10.702582 4.662578 2.675968 4.143193 2.956564 4.698307 2.191956 6.458540 11.586166 4.946858 9.303045 3.433165 1.093910 3.449421 7.256328 7.312685 8.655749 8.698206 2.164510 3.919118 11.765212 12.943049 2.141579 4.593608 4.803494 3.886435 2.418045 3.470712 5.787936 4.497637 4.657352 11.278369 4.630439 4.725543 0.000000 2.557294 10.728535 4.567944 4.043018 4.734821 4.757969 4.874492 2.168119 6.986139 11.200488 5.875346 9.422283 3.445579 3.430213 1.094274 7.106522 8.204428 8.382767 9.336618 3.917924 2.178500 11.557329 12.509835 4.517152 5.793545 4.577450 4.741939 4.665429 5.827921 5.672582 5.412976 4.033512 10.511284 6.042150 6.139278 4.346388 0.000000 7.794928 4.671828 2.579368 8.811919 10.150853 8.895288 10.459933 6.446695 2.168266 5.037414 2.750849 3.439593 3.788411 6.077286 5.693749 1.094826 3.424522 2.173518 3.912732 4.832962 4.356638 5.230850 6.485798 8.752640 10.966544 10.304064 9.198439 8.021938 9.761995 11.477640 10.534927 9.785258 4.543977 3.065785 3.787217 6.925800 6.357664 0.000000 8.964687 4.543366 3.999908 9.544506 10.908510 9.843254 10.954058 7.606550 2.182766 5.896981 2.751883 3.435037 5.047483 6.628042 7.445039 3.431774 1.097089 3.919436 2.164331 5.268538 6.279544 6.450860 6.890874 8.977304 11.527005 11.474095 10.568605 8.997455 10.405265 12.021435 10.582967 10.467775 6.047043 3.317713 2.419482 7.043614 8.401189 4.335821 0.000000 10.258960 2.807455 4.880306 11.291689 12.621830 11.368275 12.874075 8.910302 3.442903 2.671207 4.715499 2.196568 6.200015 8.520300 8.092647 2.165766 3.916110 1.093907 3.452837 7.221996 6.727455 2.948421 4.134275 11.201099 13.445817 12.767737 11.659534 10.471964 12.217607 13.880980 12.922335 12.157911 2.136328 5.085151 5.570867 9.335893 8.674484 2.485954 5.013092 0.000000 11.195412 2.553219 5.773866 11.894120 13.261314 12.146288 13.300677 9.803096 3.457940 4.042658 4.728523 2.165405 7.058017 8.941335 9.427733 3.912037 2.187350 3.434790 1.094209 7.538776 8.124948 4.770693 4.715974 11.398653 13.929261 13.752354 12.790648 11.257951 12.759202 14.356219 12.982825 12.735419 4.509533 5.253958 4.760130 9.443369 10.287362 5.006683 2.511363 4.348854 0.000000 4.667697 8.309407 2.799996 5.024203 6.480858 5.211679 6.836326 3.435027 4.091175 9.268034 2.594743 6.919890 2.191274 2.165382 3.917553 5.044897 4.874854 6.398956 6.259049 1.093986 3.449494 9.477640 10.599378 4.532135 7.031933 7.047285 5.988032 4.396121 5.781673 7.940944 6.585465 6.543125 9.053414 2.304928 2.365141 2.462558 5.011535 4.938357 4.637677 7.187286 7.000994 0.000000 4.563133 8.267438 2.567299 5.910567 6.924901 6.446401 7.009772 3.449136 4.811315 8.704372 4.037261 7.003896 2.168510 3.919632 2.179191 4.748090 6.066144 5.945753 7.049652 3.431354 1.094304 9.143797 9.989869 6.067640 7.918804 6.948656 6.617466 5.966670 7.478347 7.911449 7.288467 6.165210 7.999653 4.464376 4.529039 5.013139 2.530487 4.022225 6.459520 6.224998 8.036213 4.346615 0.000000 13.587755 3.445481 8.272220 14.559610 15.936255 14.472492 16.279544 12.251245 6.498617 2.184269 7.869246 4.169602 9.575118 11.787929 11.477231 5.441869 6.490749 4.157231 5.467758 10.478938 10.142465 1.105680 2.852272 14.476048 16.713872 16.056450 14.726904 13.506026 15.267468 17.296866 16.324521 15.593693 2.529423 8.041019 8.656736 12.520464 12.038865 5.820648 7.487902 3.478008 5.838824 10.302362 9.637320 0.000000 12.096633 2.753013 6.787207 12.988322 14.404040 12.866199 14.790647 10.746107 4.936459 2.201797 6.254290 2.954548 8.068007 10.185139 10.087976 3.964822 4.998486 2.823221 4.157830 8.865393 8.767944 1.103462 3.522341 12.865441 15.137411 14.575172 13.174206 11.876652 13.620419 15.832323 14.797537 14.163919 2.564902 6.335246 7.056178 10.863282 10.741762 4.414584 5.992932 2.402178 4.697623 8.622433 8.395453 1.789775 0.000000 13.640028 2.748196 8.195031 14.482213 15.914990 14.385632 16.251853 12.264790 6.081965 2.178583 7.490205 3.609213 9.522058 11.610770 11.656150 5.351698 5.750714 4.097535 4.609075 10.246373 10.312379 1.104286 2.778646 14.275547 16.623764 16.150272 14.759374 13.382687 15.092057 17.307012 16.182814 15.637854 3.103268 7.614883 8.134472 12.231385 12.349615 5.992314 6.609259 3.869285 4.745030 9.889897 9.962868 1.792322 1.787973 0.000000 14.724403 3.378883 9.198103 15.765647 17.074374 15.910173 17.192115 13.362758 7.337086 2.177551 8.824820 4.598856 10.585348 12.928407 12.505687 6.468770 7.005199 5.064388 5.742858 11.573242 11.114194 2.821901 1.105039 15.590074 17.910976 17.257836 16.238149 15.008239 16.732232 18.183238 17.164720 16.426024 2.533894 9.283253 9.407613 13.704367 13.032730 7.042111 7.896909 4.589838 5.792413 11.407214 10.515089 2.666904 3.849974 3.126600 0.000000 14.030978 2.631622 8.451862 15.052130 16.328209 15.336031 16.317851 12.658251 6.547955 2.180470 8.035076 3.844172 9.853709 12.184071 11.837539 5.924706 6.017558 4.604960 4.730968 10.813258 10.436852 3.515336 1.103147 14.784971 17.166852 16.593113 15.750027 14.476531 16.140310 17.302612 16.210505 15.546051 2.497013 8.648534 8.450835 12.943815 12.402844 6.655698 6.797112 4.456920 4.636205 10.619084 9.877003 3.853169 4.360731 3.792123 1.794592 0.000000 14.663169 2.637932 9.031191 15.582447 16.942527 15.717260 17.057185 13.267496 6.881512 2.176419 8.392258 4.035506 10.435425 12.659430 12.565793 6.305874 6.246756 4.940588 4.867962 11.258226 11.168259 2.813150 1.104193 15.293719 17.713455 17.232681 16.153095 14.784065 16.457589 18.084053 16.922495 16.361511 3.090785 8.816832 8.835552 13.332006 13.217156 7.094103 6.992208 4.825432 4.640585 10.932435 10.717361 3.223750 3.805925 2.577420 1.793809 1.789401 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0746140 0.0581444 0.0575950</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= 257 257 257 257 257 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 18145 NPrTT= 91512 LenC2= 12928 LenP2D= 39726.</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= 282 RedAO= T EigKep= 5.99D-04 NBF= 282</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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= 255 255 255 255 255 MxSgAt= 49 MxSgA2= 49.</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">-1001.59442488928</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.75830540431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163880515027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.03194653980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.273641135494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.03182241171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000124128089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.04215135410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010328942382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.04290848075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000757126658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.04293580499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027324234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.04294250138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006696391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.04302133942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078838041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.04302682595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005486527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.04302499558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001830370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.04302712991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002134334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.04302719676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.04302719718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.04302719720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.04302719720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-1002.04302720</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.979837532775e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.846156935740e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.090349422623e+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=      260604 IEndB=      260604 NGot=   402653184 MDV=   402489027</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402489027 LenY=   402409062</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">1.29981363e-01 4.83015518e-02 7.45315392e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009512923 -0.002487405 -0.005467764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013112350 0.001940163 -0.005061010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009126577 0.000083943 -0.000493887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006567477 -0.009670222 -0.002363588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007295702 -0.000134625 0.005123220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003807855 -0.000742241 0.007519432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001342252 0.000152026 -0.007235774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002307705 -0.010160488 -0.007935935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005477428 0.009472028 0.002724217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003642945 0.006020960 -0.004056251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000494869 -0.007121939 -0.004049796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000781869 0.012712967 -0.000220791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002879539 -0.012043950 -0.008220901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002054593 0.003591813 0.002909458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003160669 0.000895458 0.001134117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005677195 -0.006645955 0.003209963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005085378 0.004605453 0.001471659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000083326 -0.003286512 0.000055180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001161982 -0.002117200 0.000226524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001271631 0.004542735 0.002716066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002388390 0.001560502 0.000930049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000675403 -0.003512763 0.008073892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005343832 -0.003750336 -0.005322478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004725194 0.000304883 0.000288675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000536015 0.001952368 0.001023139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002680806 0.003508492 0.003351937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002880595 -0.003690739 -0.002995922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004324143 0.001658637 0.002272719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004760747 0.004350333 0.003253566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005321183 -0.000929791 -0.003408377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000655254 0.006378528 0.003270559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003678731 -0.000732287 -0.002184543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004313474 -0.000994355 0.000209774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001623478 0.003209241 0.003641212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002327454 0.004941695 0.002464004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002308093 0.003189460 0.003170509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002625753 -0.001854908 -0.001265841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000861735 -0.000310221 -0.000220664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002234837 0.004107314 -0.000075943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001535643 -0.005570627 0.000634929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003779308 0.002019718 -0.001317183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003140058 0.004321032 0.002874779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002941073 -0.001216820 -0.001155312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003042858 -0.006288658 -0.000631358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004357996 -0.001610071 0.001735393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003011552 0.003925270 -0.001598947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003692131 -0.006164084 -0.000087322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002510050 -0.000479600 -0.003424439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000066676 0.002070777 0.004509051</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.013112350</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004262676</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">-1002.05740747642</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.05741603997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008563550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.05741604739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.05741605627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.05741606049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.05741606099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.05741606097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1002.05741606</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.969294640296e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.791864678214e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.063785149272e+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=      260604 IEndB=      260604 NGot=   402653184 MDV=   402489027</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402489027 LenY=   402409062</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="282">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="282">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="282">-18.782237 -18.781934 -18.776437 -9.962324 -9.960424 -9.955490 -9.953315 -9.952889 -9.952741 -9.907972 -9.905530 -9.903787 -9.903142 -9.903024 -9.902267 -9.899104 -9.898949 -9.898194 -9.894588 -9.891527 -9.889492 -9.888167 -9.877665 -0.957490 -0.957292 -0.951416 -0.777447 -0.767799 -0.725892 -0.721563 -0.693083 -0.675730 -0.674470 -0.658451 -0.650176 -0.627802 -0.611790 -0.576400 -0.564727 -0.557114 -0.544122 -0.525922 -0.510655 -0.507994 -0.482199 -0.478348 -0.461206 -0.437842 -0.428388 -0.414746 -0.410794 -0.399947 -0.398539 -0.395554 -0.390256 -0.384390 -0.382105 -0.379234 -0.369373 -0.369096 -0.363525 -0.351976 -0.347198 -0.344935 -0.341400 -0.338693 -0.329572 -0.325938 -0.322347 -0.314522 -0.312705 -0.308208 -0.303025 -0.295728 -0.293241 -0.288784 -0.277248 -0.269506 -0.266498 -0.264123 -0.236426 -0.224227 -0.221588 -0.186091 -0.167628 -0.036259 -0.034721 -0.025575 -0.009216 0.059570 0.061575 0.062293 0.085826 0.089818 0.090187 0.093731 0.097628 0.099564 0.106558 0.111106 0.114807 0.118648 0.122453 0.130873 0.133309 0.140232 0.147249 0.150568 0.155999 0.157663 0.161574 0.162401 0.165654 0.168779 0.170921 0.173947 0.174666 0.180267 0.184074 0.187743 0.190800 0.192759 0.193503 0.199719 0.203163 0.208545 0.213003 0.217545 0.218559 0.228240 0.235150 0.246395 0.255375 0.257015 0.258173 0.264718 0.265740 0.273501 0.283481 0.287752 0.293453 0.297831 0.304487 0.308262 0.309806 0.312855 0.321221 0.323382 0.327303 0.336330 0.341491 0.344691 0.348065 0.351798 0.354249 0.360120 0.364972 0.367298 0.376643 0.379236 0.380005 0.385478 0.390955 0.397574 0.403110 0.404620 0.409058 0.415432 0.418410 0.425885 0.429184 0.431659 0.433711 0.438338 0.441797 0.442464 0.444801 0.459205 0.469632 0.477135 0.486455 0.494047 0.498768 0.513642 0.516183 0.530015 0.534867 0.560943 0.573092 0.581946 0.603839 0.630194 0.630884 0.637260 0.650729 0.658015 0.664132 0.689540 0.712285 0.743818 0.753428 0.764226 0.813969 0.829495 0.841925 0.848470 0.852572 0.866601 0.875465 0.880911 0.893268 0.903721 0.919719 0.922940 0.939053 0.945167 0.949364 0.961205 0.972315 0.978583 0.999461 1.012344 1.014494 1.019258 1.034375 1.046829 1.052212 1.056097 1.057321 1.062371 1.090327 1.096852 1.112580 1.114493 1.118088 1.135350 1.142080 1.148647 1.153951 1.159671 1.170843 1.202701 1.213031 1.217837 1.229835 1.238809 1.258001 1.271463 1.289275 1.307192 1.347906 1.356564 1.381883 1.395134 1.476430 1.498920 1.793131 1.818473 1.867283 22.283232 22.330722 22.483088 22.486430 22.526181 22.538544 22.579342 22.580398 22.599177 22.608938 22.621718 22.629905 22.634791 22.636197 22.666608 22.669362 22.719289 22.724152 22.785390 22.792075 41.570576 41.581252 41.602981</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="282">29.116014 29.116064 29.116015 15.960925 15.957078 15.960390 15.957850 15.956675 15.957070 15.954436 15.955038 15.954891 15.954536 15.954384 15.954474 15.954368 15.954560 15.954839 15.957492 15.956234 15.956052 15.955981 15.957543 2.512891 2.514594 2.506312 1.526305 1.570366 1.524469 1.522741 1.638187 1.596121 1.604159 1.519048 1.721313 1.380955 1.735567 1.517330 1.478900 1.429446 1.610933 1.600402 1.428024 1.433189 1.241962 1.264516 1.592369 1.413959 1.238266 1.321429 1.154692 1.285058 1.322882 1.215552 1.278114 1.231581 1.157316 1.193780 1.209330 1.190333 1.139509 1.296720 1.088307 1.243848 1.344539 1.315133 1.343355 1.339139 1.385627 1.427399 1.263530 1.359789 1.332959 1.230642 1.316920 1.467425 2.052109 1.957278 1.585177 1.936494 1.883746 1.140686 1.227059 1.727386 1.904657 1.366290 1.388893 1.654671 1.772808 2.070953 1.946922 2.020740 1.249422 1.457223 1.206678 1.211501 1.360816 1.313325 1.314082 1.282373 1.636510 1.344503 1.227685 1.032253 1.162130 1.220903 1.151639 1.063595 1.329970 1.546104 1.196324 1.607499 1.423792 1.180116 1.343556 1.383429 1.267843 1.376521 1.365018 1.201401 1.367299 1.246276 1.327866 1.274199 1.212214 1.391937 1.266731 1.317304 1.227643 1.251868 1.243193 1.413560 1.261810 1.840194 1.359849 1.559653 1.377138 1.611960 1.412436 1.595813 1.541995 1.421204 1.531884 1.498473 1.427346 1.535984 1.459701 1.481215 1.536038 1.401597 1.570003 1.599692 1.543094 1.597210 1.691238 1.541955 1.692353 1.616416 1.997017 1.638621 1.735211 1.920265 1.594105 1.749069 2.069477 2.207658 2.042781 1.793735 1.963320 1.935781 2.150083 1.753963 2.547418 1.705707 1.936088 2.256663 2.182339 1.826332 1.870971 2.016798 2.103140 2.220259 1.944831 2.140525 1.737492 1.975153 1.825140 1.714781 2.166184 2.200842 2.852141 3.206032 2.700804 2.495587 2.513556 2.257952 2.149255 2.118267 2.077392 2.316471 2.368819 2.279143 2.650640 2.790239 2.809525 2.812511 2.767776 2.763050 2.848147 2.700740 2.667925 2.842020 2.835301 2.836061 2.830721 2.867549 2.905940 3.047508 3.011743 3.010038 2.990416 2.930204 2.798604 2.943286 2.898153 3.004279 3.027847 2.677481 2.641598 2.833685 2.614419 2.649393 2.699474 2.703762 2.631599 2.653457 2.681039 2.641310 2.695972 2.891962 2.852661 2.762864 2.785627 2.894187 2.644061 2.703209 2.714834 2.746241 2.697182 2.745706 2.731222 2.845433 2.866854 2.826956 2.955611 3.017792 5.362262 5.406478 5.461778 57.408115 57.407337 57.414592 57.413643 57.409272 57.406568 57.408204 57.408230 57.400370 57.405370 57.378679 57.390305 57.382845 57.392423 57.385390 57.383483 57.397987 57.397908 57.383141 57.383047 105.842833 105.841304 105.839260</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.969294640296D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4673.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-16T11:53:42.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.283224 -0.269107 -0.276446 0.069855 -0.411820 -0.749666 -0.711131 0.390441 0.460479 0.027962 -0.450611 0.390199 0.354504 -0.379663 -0.382630 -0.371031 -0.436034 -0.382386 -0.404773 -0.370863 -0.360606 -0.709797 -0.711970 0.185995 0.195263 0.228385 0.235557 0.245130 0.218211 0.219456 0.210116 0.237215 0.198147 0.213542 0.221275 0.239116 0.255488 0.255670 0.235564 0.241789 0.255425 0.251871 0.255630 0.217560 0.245835 0.234297 0.205308 0.236526 0.229948</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-9.95549 -9.95332 -9.95289 -9.95274 -9.90797 -9.90553 -9.90379 -9.90314 -9.90302 -9.90227 -9.89910 -9.89895 -9.89819 -9.89459 -9.89153 -9.88949 -9.88817 -9.87766 -0.95749 -0.95729 -0.95142 -0.77745 -0.76780 -0.72589 -0.72156 -0.69308 -0.67573 -0.67447 -0.65845 -0.65018 -0.62780 -0.61179 -0.57640 -0.56473 -0.55711 -0.54412 -0.52592 -0.51066 -0.50799 -0.48220 -0.47835 -0.46121 -0.43784 -0.42839 -0.41475 -0.41079 -0.39995 -0.39854 -0.39555 -0.39026 -0.38439 -0.38211 -0.37923 -0.36937 -0.36910 -0.36352 -0.35198 -0.34720 -0.34494 -0.34140 -0.33869 -0.32957 -0.32594 -0.32235 -0.31452 -0.31270 -0.30821 -0.30303 -0.29573 -0.29324 -0.28878 -0.27725 -0.26951 -0.26650 -0.26412 -0.23643 -0.22423 -0.22159 -0.18609 -0.16763</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="197">-0.03626 -0.03472 -0.02558 -0.00922 0.05957 0.06157 0.06229 0.08583 0.08982 0.09019 0.09373 0.09763 0.09956 0.10656 0.11111 0.11481 0.11865 0.12245 0.13087 0.13331 0.14023 0.14725 0.15057 0.15600 0.15766 0.16157 0.16240 0.16565 0.16878 0.17092 0.17395 0.17467 0.18027 0.18407 0.18774 0.19080 0.19276 0.19350 0.19972 0.20316 0.20854 0.21300 0.21754 0.21856 0.22824 0.23515 0.24640 0.25537 0.25701 0.25817 0.26472 0.26574 0.27350 0.28348 0.28775 0.29345 0.29783 0.30449 0.30826 0.30981 0.31285 0.32122 0.32338 0.32730 0.33633 0.34149 0.34469 0.34806 0.35180 0.35425 0.36012 0.36497 0.36730 0.37664 0.37924 0.38000 0.38548 0.39096 0.39757 0.40311 0.40462 0.40906 0.41543 0.41841 0.42589 0.42918 0.43166 0.43371 0.43834 0.44180 0.44246 0.44480 0.45921 0.46963 0.47713 0.48645 0.49405 0.49877 0.51364 0.51618 0.53002 0.53487 0.56094 0.57309 0.58195 0.60384 0.63019 0.63088 0.63726 0.65073 0.65801 0.66413 0.68954 0.71229 0.74382 0.75343 0.76423 0.81397 0.82950 0.84192 0.84847 0.85257 0.86660 0.87547 0.88091 0.89327 0.90372 0.91972 0.92294 0.93905 0.94517 0.94936 0.96121 0.97231 0.97858 0.99946 1.01234 1.01449 1.01926 1.03438 1.04683 1.05221 1.05610 1.05732 1.06237 1.09033 1.09685 1.11258 1.11449 1.11809 1.13535 1.14208 1.14865 1.15395 1.15967 1.17084 1.20270 1.21303 1.21784 1.22983 1.23881 1.25800 1.27146 1.28927 1.30719 1.34791 1.35656 1.38188 1.39513 1.47643 1.49892 1.79313 1.81847 1.86728 22.28323 22.33072 22.48309 22.48643 22.52618 22.53854 22.57934 22.58040 22.59918 22.60894 22.62172 22.62990 22.63479 22.63620 22.66661 22.66936 22.71929 22.72415 22.78539 22.79208 41.57058 41.58125 41.60298</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="282">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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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">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="282">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="282">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="282">1.13233 0.85935 0.94096 0.92255 0.98642 1.21551 1.22668 0.20258 0.40084 0.41015 1.13234 0.85934 0.94340 0.91678 1.01654 1.11078 1.29876 0.23052 0.30522 0.47019 1.13234 0.85933 0.94389 0.91598 1.00262 1.18647 1.23677 0.23229 0.36493 0.40602 1.17450 0.81405 0.74822 0.53759 0.83080 0.86384 0.83202 0.02523 0.10176 0.01461 1.17429 0.81421 0.72535 0.62617 0.86310 0.92116 0.87641 0.11701 0.18621 0.08284 1.17423 0.81430 0.72491 0.69708 0.93066 0.92061 0.86678 0.23910 0.21617 0.13531 1.17425 0.81438 0.72469 0.68622 0.92504 0.90812 0.87230 0.22883 0.20699 0.15038 1.17443 0.81405 0.77344 0.29940 0.76385 0.90052 0.87468 -0.05099 0.00269 0.06987 1.17434 0.81397 0.75044 0.41335 0.88596 0.91794 0.79889 -0.14902 -0.26525 0.20870 1.17450 0.81409 0.74925 0.53365 0.87003 0.74273 0.91247 0.04522 0.06590 0.06717 1.17437 0.81407 0.74095 0.68781 0.86596 0.84496 0.89016 0.09989 0.15767 0.15928 1.17447 0.81403 0.77688 0.30422 0.76548 0.96020 0.80237 -0.03298 -0.12962 0.19172 1.17443 0.81406 0.77280 0.30530 0.75944 0.90602 0.87561 -0.04287 0.00667 0.07968 1.17431 0.81409 0.74340 0.53641 0.91230 0.87009 0.85385 0.07442 0.16413 0.22509 1.17435 0.81411 0.74952 0.54988 0.91739 0.87245 0.83581 0.06104 0.19611 0.20537 1.17439 0.81397 0.74989 0.58007 0.91962 0.93577 0.75401 0.09360 0.13264 0.23161 1.17440 0.81405 0.75129 0.55022 0.91714 0.93080 0.76268 0.10360 0.16230 0.25475 1.17431 0.81412 0.74592 0.51900 0.91371 0.92043 0.80399 0.04046 0.13885 0.28707 1.17434 0.81409 0.74772 0.55270 0.92382 0.91629 0.78888 0.09070 0.13329 0.24890 1.17431 0.81410 0.74376 0.54650 0.91159 0.87786 0.84673 0.02822 0.19326 0.21661 1.17435 0.81412 0.74989 0.54572 0.92129 0.86541 0.83887 0.06568 0.17127 0.20983 1.17423 0.81433 0.72635 0.68487 0.92987 0.91724 0.86948 0.23465 0.21079 0.12901 1.17423 0.81430 0.72601 0.69572 0.87345 0.92309 0.91925 0.14462 0.20471 0.21741 0.51733 0.30081 0.51233 0.29829 0.51107 0.27596 0.50813 0.26389 0.51054 0.24576 0.50858 0.28040 0.51117 0.27488 0.51076 0.28744 0.50841 0.24707 0.51810 0.28572 0.51159 0.27396 0.51454 0.26848 0.51657 0.24695 0.51224 0.23793 0.51351 0.23404 0.51641 0.25356 0.51650 0.24696 0.51217 0.23870 0.51719 0.23642 0.51209 0.23805 0.50823 0.28002 0.51087 0.24476 0.50795 0.26398 0.50845 0.28809 0.50911 0.25549 0.50821 0.26694</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.297371 -0.283867 -0.280654 0.057377 -0.386752 -0.719138 -0.691183 0.378043 0.450695 0.024978 -0.435134 0.373226 0.348869 -0.368095 -0.376040 -0.385571 -0.421231 -0.357841 -0.390730 -0.352948 -0.356430 -0.690810 -0.692795 0.181851 0.189387 0.212972 0.227979 0.243700 0.211014 0.213954 0.201799 0.244522 0.196179 0.214444 0.216984 0.236479 0.249827 0.252452 0.230027 0.236546 0.249134 0.246389 0.249864 0.211753 0.244374 0.228069 0.203453 0.235399 0.224851</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.30516268e-01 6.86826167e-02 7.78083292e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3317 0.1746 1.9777</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0129</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.7697 -129.6749 -140.0819</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.6931 -7.4912 4.9856</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.0724 -2.8327 -13.2397 -16.6931 -7.4912 4.9856</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">37.5355 23.9350 -18.5272 27.7626 -48.0684 32.5107 -10.4358 2.4940 -9.9090 -8.0890</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-20645.6338 -871.4772 -782.7494 -544.9543 19.8716 229.9461 -18.0863 351.2074 -20.1252 -3821.4588 -3931.6321 -281.8896 75.6844 117.1197 67.8037</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1002.0574161</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.931E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.776E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.949453,-2.1060375,-9.8434154,-12.4108972,-5.5694987,3.7066504</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H26O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1305163 0.0686826 0.7780833</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.61846007"
                        y3="-0.65339634"
                        z3="-0.02957788">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000024761 -0.000069714 -0.000050330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004447 0.000020894 0.000001697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002911 -0.000010013 -0.000023709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000037149 0.000087264 0.000067031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000015495 -0.000026315 0.000004259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000021979 -0.000027485 -0.000009732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000009763 0.000022574 -0.000009668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000033772 0.000010878 -0.000007831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000023834 0.000036672 0.000012044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002081 -0.000031679 -0.000008442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000053991 0.000011953 0.000015225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000022445 -0.000002414 -0.000002927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000032079 -0.000021825 -0.000010174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001438 0.000001926 0.000005895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000040564 0.000000748 0.000006858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000025985 0.000004196 0.000007200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000013348 -0.000007044 -0.000011909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003948 -0.000008257 -0.000001722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000021295 -0.000002998 -0.000009332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001033 0.000005769 0.000001046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000038777 0.000011456 0.000004958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004084 0.000003466 0.000023247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000014567 0.000012022 -0.000008902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002823 -0.000019102 0.000006521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002306 0.000005581 -0.000001389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002468 -0.000000139 0.000013814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001351 0.000020191 0.000010952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000027584 -0.000007352 -0.000000754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000007973 0.000003920 -0.000000960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003197 0.000000143 -0.000001667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000015479 -0.000016225 -0.000001947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000009144 0.000000882 0.000012683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004842 0.000012189 0.000001373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000005551 -0.000006427 -0.000006294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000004677 -0.000000816 0.000005216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000014058 -0.000000494 -0.000005361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000008815 0.000002338 0.000004705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000002677 -0.000000826 0.000000411</array>
                     </property>
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                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.2121999999998</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H26O3/c1-5-16(4)23-20-12-10-18(11-13-20)21-14-17-6-8-19(9-7-17)22-15(2)3/h6-13,15-16H,5,14H2,1-4H3">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000182924</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-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">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H26O3)]</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"
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                      id="zmat"
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               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
               </bondArray>
               <formula concise="C 20 H 26 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.2121999999998</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/C20H26O3/c1-5-16(4)23-20-12-10-18(11-13-20)21-14-17-6-8-19(9-7-17)22-15(2)3/h6-13,15-16H,5,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,22,23,6,5,16,17,18,19,20,21,14,15,11,10,4,9,13,12,8,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3/rA:49OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1;;s2;s3s9;s2;s3;s8;s8;s9;s9;s12s16;s12s17;s13s14;s13s15;s10;s10;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/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-25846.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=000182924-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">000182924</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">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 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="49">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000177 0.000051 0.072944 0.024668</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.030096e-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">1729.0926787638</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">282</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">656</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">282</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">85</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">85</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.61846"
                                 y3="-0.653396"
                                 z3="-0.029578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.402614"
                                 y3="0.328612"
                                 z3="-0.384213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.008592"
                                 y3="-0.134428"
                                 z3="-0.346896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-6.500922"
                                 y3="0.188954"
                                 z3="0.82155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-7.906256"
                                 y3="0.047782"
                                 z3="0.211057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-6.433024"
                                 y3="-0.281517"
                                 z3="2.285358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-8.016987"
                                 y3="0.64758"
                                 z3="-1.205318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.229023"
                                 y3="-0.433572"
                                 z3="-0.013476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.209366"
                                 y3="0.695298"
                                 z3="0.179825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="7.105314"
                                 y3="-0.985149"
                                 z3="-0.430258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.72818"
                                 y3="0.883854"
                                 z3="0.424226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.014895"
                                 y3="0.364483"
                                 z3="-0.180166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.407929"
                                 y3="-0.171068"
                                 z3="-0.184881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.564598"
                                 y3="0.58744"
                                 z3="0.705227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.470928"
                                 y3="-1.324246"
                                 z3="-0.819564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.78315"
                                 y3="-0.595797"
                                 z3="0.118073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.062383"
                                 y3="1.820652"
                                 z3="0.049962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.172365"
                                 y3="-0.771976"
                                 z3="-0.061783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.45031"
                                 y3="1.663527"
                                 z3="-0.121373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.156195"
                                 y3="0.720088"
                                 z3="0.617797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.076723"
                                 y3="-1.194535"
                                 z3="-0.905377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.298804"
                                 y3="-1.53392"
                                 z3="0.994767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="8.429291"
                                 y3="-0.698574"
                                 z3="-1.145596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.171936"
                                 y3="1.247065"
                                 z3="0.732766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-8.627383"
                                 y3="0.540345"
                                 z3="0.893188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-8.164306"
                                 y3="-1.028743"
                                 z3="0.189401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.806207"
                                 y3="-1.317892"
                                 z3="2.366669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.400785"
                                 y3="-0.258543"
                                 z3="2.67509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.059077"
                                 y3="0.366148"
                                 z3="2.926608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-9.03016"
                                 y3="0.501217"
                                 z3="-1.621497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.808454"
                                 y3="1.734429"
                                 z3="-1.196569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.290937"
                                 y3="0.166997"
                                 z3="-1.88322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.498679"
                                 y3="-1.686928"
                                 z3="-1.039731">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.479252"
                                 y3="0.755802"
                                 z3="1.500974">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.407607"
                                 y3="1.900395"
                                 z3="0.115205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.117108"
                                 y3="1.291276"
                                 z3="1.334503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.998929"
                                 y3="-2.107033"
                                 z3="-1.372639">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.130241"
                                 y3="-1.471488"
                                 z3="0.192367">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.639919"
                                 y3="2.832752"
                                 z3="0.077945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.577356"
                                 y3="-1.786957"
                                 z3="-0.111071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.113851"
                                 y3="2.527112"
                                 z3="-0.227326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.670366"
                                 y3="1.523098"
                                 z3="1.179894">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.483983"
                                 y3="-1.873061"
                                 z3="-1.526474">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.804402"
                                 y3="-2.516665"
                                 z3="0.961419">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.336339"
                                 y3="-1.658635"
                                 z3="1.519872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.924604"
                                 y3="-0.839945"
                                 z3="1.583173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="9.024184"
                                 y3="-1.625386"
                                 z3="-1.236337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.245848"
                                 y3="-0.295258"
                                 z3="-2.155853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="9.017913"
                                 y3="0.043008"
                                 z3="-0.577421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 26 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2121999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26O3/c1-5-16(4)23-20-12-10-18(11-13-20)21-14-17-6-8-19(9-7-17)22-15(2)3/h6-13,15-16H,5,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,22,23,6,5,16,17,18,19,20,21,14,15,11,10,4,9,13,12,8,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3/rA:49OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1;;s2;s3s9;s2;s3;s8;s8;s9;s9;s12s16;s12s17;s13s14;s13s15;s10;s10;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.760130 9.443368 10.287361 5.006683 2.511363 4.348854 0.000000 4.667697 8.309406 2.799995 5.024204 6.480858 5.211679 6.836327 3.435028 4.091175 9.268034 2.594743 6.919889 2.191274 2.165382 3.917553 5.044897 4.874854 6.398956 6.259049 1.093987 3.449494 9.477639 10.599377 4.532135 7.031934 7.047285 5.988032 4.396121 5.781674 7.940945 6.585466 6.543126 9.053414 2.304928 2.365140 2.462558 5.011535 4.938357 4.637676 7.187286 7.000994 0.000000 4.563133 8.267438 2.567300 5.910567 6.924900 6.446401 7.009773 3.449136 4.811315 8.704372 4.037261 7.003896 2.168510 3.919632 2.179190 4.748090 6.066145 5.945753 7.049652 3.431354 1.094303 9.143797 9.989869 6.067640 7.918804 6.948656 6.617465 5.966670 7.478347 7.911448 7.288467 6.165210 7.999654 4.464376 4.529039 5.013139 2.530486 4.022225 6.459520 6.224999 8.036213 4.346615 0.000000 13.587754 3.445481 8.272220 14.559610 15.936254 14.472491 16.279544 12.251245 6.498617 2.184269 7.869245 4.169602 9.575117 11.787929 11.477231 5.441869 6.490749 4.157232 5.467758 10.478938 10.142465 1.105680 2.852272 14.476048 16.713872 16.056449 14.726903 13.506026 15.267468 17.296865 16.324521 15.593693 2.529422 8.041019 8.656736 12.520464 12.038864 5.820648 7.487902 3.478007 5.838824 10.302361 9.637320 0.000000 12.096633 2.753013 6.787207 12.988322 14.404040 12.866198 14.790648 10.746107 4.936460 2.201798 6.254290 2.954547 8.068006 10.185139 10.087976 3.964822 4.998486 2.823222 4.157830 8.865393 8.767944 1.103462 3.522341 12.865441 15.137411 14.575171 13.174205 11.876652 13.620419 15.832323 14.797537 14.163920 2.564902 6.335245 7.056178 10.863282 10.741762 4.414584 5.992932 2.402179 4.697622 8.622432 8.395453 1.789775 0.000000 13.640027 2.748197 8.195030 14.482213 15.914989 14.385631 16.251853 12.264790 6.081965 2.178583 7.490204 3.609213 9.522058 11.610770 11.656150 5.351698 5.750713 4.097536 4.609075 10.246373 10.312379 1.104286 2.778646 14.275547 16.623765 16.150272 14.759373 13.382687 15.092057 17.307012 16.182814 15.637855 3.103267 7.614882 8.134472 12.231385 12.349614 5.992314 6.609259 3.869285 4.745030 9.889897 9.962868 1.792322 1.787973 0.000000 14.724403 3.378883 9.198103 15.765648 17.074374 15.910173 17.192116 13.362758 7.337086 2.177551 8.824819 4.598856 10.585348 12.928407 12.505687 6.468770 7.005199 5.064389 5.742858 11.573242 11.114194 2.821901 1.105039 15.590074 17.910977 17.257836 16.238149 15.008239 16.732232 18.183237 17.164721 16.426024 2.533894 9.283253 9.407614 13.704368 13.032729 7.042111 7.896909 4.589837 5.792413 11.407214 10.515089 2.666904 3.849975 3.126600 0.000000 14.030978 2.631622 8.451862 15.052130 16.328209 15.336030 16.317851 12.658251 6.547954 2.180469 8.035076 3.844172 9.853708 12.184070 11.837539 5.924705 6.017558 4.604960 4.730968 10.813259 10.436851 3.515335 1.103147 14.784971 17.166852 16.593112 15.750027 14.476531 16.140310 17.302611 16.210505 15.546051 2.497013 8.648533 8.450835 12.943815 12.402843 6.655697 6.797113 4.456920 4.636205 10.619083 9.877003 3.853169 4.360731 3.792123 1.794591 0.000000 14.663169 2.637932 9.031191 15.582447 16.942527 15.717260 17.057186 13.267497 6.881513 2.176419 8.392258 4.035506 10.435425 12.659430 12.565793 6.305875 6.246756 4.940589 4.867962 11.258227 11.168259 2.813150 1.104193 15.293719 17.713456 17.232682 16.153095 14.784066 16.457589 18.084053 16.922496 16.361512 3.090785 8.816832 8.835552 13.332007 13.217156 7.094103 6.992209 4.825433 4.640586 10.932435 10.717362 3.223750 3.805925 2.577421 1.793808 1.789401 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H26O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.574841"
                                 y3="-0.753497"
                                 z3="-0.06856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.429929"
                                 y3="0.434811"
                                 z3="-0.332683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.031404"
                                 y3="-0.179828"
                                 z3="-0.354151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-6.502002"
                                 y3="0.25638"
                                 z3="0.508701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-7.882725"
                                 y3="-0.077453"
                                 z3="-0.082699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-6.474818"
                                 y3="0.184631"
                                 z3="2.045841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-7.956843"
                                 y3="0.13027"
                                 z3="-1.608968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.191302"
                                 y3="-0.498685"
                                 z3="-0.071708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.213565"
                                 y3="0.81933"
                                 z3="-0.000494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="7.159245"
                                 y3="-0.825797"
                                 z3="-0.01513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.721527"
                                 y3="1.023873"
                                 z3="0.145044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.035633"
                                 y3="0.484074"
                                 z3="-0.18369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.371657"
                                 y3="-0.211801"
                                 z3="-0.227141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.57174"
                                 y3="0.692024"
                                 z3="0.374179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.389004"
                                 y3="-1.54694"
                                 z3="-0.596364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.814158"
                                 y3="-0.42705"
                                 z3="0.29241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.048426"
                                 y3="1.895405"
                                 z3="-0.395455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.211858"
                                 y3="-0.605413"
                                 z3="0.203378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.444178"
                                 y3="1.737612"
                                 z3="-0.481267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.164028"
                                 y3="0.836305"
                                 z3="0.294372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.995477"
                                 y3="-1.405467"
                                 z3="-0.67424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.31477"
                                 y3="-0.97973"
                                 z3="1.508484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="8.500971"
                                 y3="-0.698488"
                                 z3="-0.743357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.190858"
                                 y3="1.263728"
                                 z3="0.156347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-8.63611"
                                 y3="0.555336"
                                 z3="0.427138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-8.118871"
                                 y3="-1.129318"
                                 z3="0.169848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.830295"
                                 y3="-0.804902"
                                 z3="2.384089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.457087"
                                 y3="0.336671"
                                 z3="2.444643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.134832"
                                 y3="0.959134"
                                 z3="2.478439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-8.952219"
                                 y3="-0.147215"
                                 z3="-2.000598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.769938"
                                 y3="1.187375"
                                 z3="-1.878038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.198916"
                                 y3="-0.489719"
                                 z3="-2.11771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.587492"
                                 y3="-1.678381"
                                 z3="-0.437215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.438634"
                                 y3="1.173263"
                                 z3="1.210597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.391919"
                                 y3="1.915877"
                                 z3="-0.427061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.158954"
                                 y3="1.519667"
                                 z3="0.782623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.882525"
                                 y3="-2.46088"
                                 z3="-0.940721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.17628"
                                 y3="-1.271049"
                                 z3="0.574227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.605621"
                                 y3="2.8679"
                                 z3="-0.644016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.637986"
                                 y3="-1.58671"
                                 z3="0.431645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.093994"
                                 y3="2.561992"
                                 z3="-0.790184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.713347"
                                 y3="1.770943"
                                 z3="0.640992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.368835"
                                 y3="-2.205441"
                                 z3="-1.080271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.840257"
                                 y3="-1.922984"
                                 z3="1.746526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.337601"
                                 y3="-0.99025"
                                 z3="2.020986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.906543"
                                 y3="-0.139624"
                                 z3="1.912806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="9.116548"
                                 y3="-1.600202"
                                 z3="-0.572799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.344201"
                                 y3="-0.576865"
                                 z3="-1.828514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="9.055355"
                                 y3="0.181282"
                                 z3="-0.372002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 26 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2121999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26O3/c1-5-16(4)23-20-12-10-18(11-13-20)21-14-17-6-8-19(9-7-17)22-15(2)3/h6-13,15-16H,5,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,22,23,6,5,16,17,18,19,20,21,14,15,11,10,4,9,13,12,8,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3/rA:49OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1;;s2;s3s9;s2;s3;s8;s8;s9;s9;s12s16;s12s17;s13s14;s13s15;s10;s10;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0746140 0.0581444 0.0575950</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= 18145 NPrTT= 91512 LenC2= 12928 LenP2D= 39724.</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= 282 RedAO= T EigKep= 5.99D-04 NBF= 282</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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= 255 255 255 255 255 MxSgAt= 49 MxSgA2= 49.</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">-1001.63353841249</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.78465734961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151118937121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.04464327262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.259985923004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.04547173827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000828465650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.05642798478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010956246515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.05733439667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000906411888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.05736321055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028813884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.05736943469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006224137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.05738992297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020488276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.05739436010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004437139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.05739260173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001758375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.05739466183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002060097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.05739472461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.05739472499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.05739472511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.05739472511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-1002.05739473</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.969295717194e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.791865005436e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.063785360228e+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=      261076 IEndB=      261076 NGot=   402653184 MDV=   402488555</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402488555 LenY=   402408590</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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 402652408 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= 590000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 5.55D+02 1.23D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.90D+02 2.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 4.80D-01 6.15D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 2.16D-04 8.83D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.91D-08 1.01D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.70D-12 1.39D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.61D-15 4.16D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 677 with 150 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 241.70 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">374.040 -6.781 200.688 -9.256 3.152 150.360</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">545.391 -1.467 411.717 -25.595 13.698 235.021</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">PT5383.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-16T12:16:17.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-18.78224 -18.78193 -18.77645 -9.96232 -9.96043 -9.95549 -9.95332 -9.95290 -9.95274 -9.90797 -9.90552 -9.90378 -9.90314 -9.90302 -9.90226 -9.89910 -9.89895 -9.89819 -9.89459 -9.89152 -9.88948 -9.88816 -9.87766 -0.95749 -0.95729 -0.95142 -0.77744 -0.76780 -0.72589 -0.72156 -0.69308 -0.67573 -0.67447 -0.65845 -0.65017 -0.62780 -0.61179 -0.57640 -0.56472 -0.55711 -0.54412 -0.52592 -0.51065 -0.50799 -0.48220 -0.47834 -0.46121 -0.43784 -0.42839 -0.41475 -0.41079 -0.39995 -0.39854 -0.39555 -0.39026 -0.38439 -0.38210 -0.37923 -0.36937 -0.36909 -0.36352 -0.35197 -0.34720 -0.34494 -0.34140 -0.33869 -0.32957 -0.32594 -0.32234 -0.31452 -0.31270 -0.30821 -0.30302 -0.29573 -0.29324 -0.28879 -0.27725 -0.26950 -0.26650 -0.26413 -0.23643 -0.22423 -0.22158 -0.18609 -0.16763</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="197">-0.03626 -0.03472 -0.02558 -0.00922 0.05958 0.06158 0.06228 0.08583 0.08982 0.09019 0.09373 0.09763 0.09956 0.10656 0.11110 0.11480 0.11865 0.12245 0.13087 0.13331 0.14024 0.14726 0.15058 0.15600 0.15766 0.16157 0.16241 0.16565 0.16878 0.17092 0.17395 0.17466 0.18027 0.18407 0.18775 0.19081 0.19276 0.19351 0.19971 0.20317 0.20855 0.21301 0.21755 0.21857 0.22825 0.23515 0.24639 0.25538 0.25702 0.25819 0.26472 0.26576 0.27351 0.28349 0.28776 0.29347 0.29784 0.30450 0.30827 0.30983 0.31286 0.32122 0.32337 0.32731 0.33634 0.34151 0.34470 0.34810 0.35182 0.35427 0.36012 0.36497 0.36730 0.37664 0.37925 0.38000 0.38549 0.39095 0.39759 0.40312 0.40463 0.40906 0.41543 0.41843 0.42589 0.42918 0.43167 0.43371 0.43833 0.44180 0.44246 0.44482 0.45921 0.46960 0.47712 0.48644 0.49404 0.49876 0.51362 0.51616 0.53000 0.53487 0.56094 0.57310 0.58193 0.60381 0.63020 0.63087 0.63724 0.65074 0.65807 0.66411 0.68956 0.71231 0.74383 0.75343 0.76422 0.81399 0.82950 0.84193 0.84848 0.85258 0.86660 0.87547 0.88091 0.89324 0.90373 0.91972 0.92293 0.93905 0.94516 0.94936 0.96121 0.97231 0.97858 0.99946 1.01234 1.01449 1.01927 1.03438 1.04689 1.05220 1.05610 1.05732 1.06236 1.09032 1.09686 1.11257 1.11449 1.11809 1.13535 1.14209 1.14865 1.15397 1.15968 1.17086 1.20271 1.21303 1.21784 1.22983 1.23881 1.25799 1.27145 1.28927 1.30718 1.34790 1.35657 1.38188 1.39514 1.47643 1.49892 1.79313 1.81847 1.86727 22.28323 22.33072 22.48309 22.48644 22.52618 22.53854 22.57935 22.58040 22.59918 22.60894 22.62173 22.62991 22.63479 22.63621 22.66661 22.66937 22.71929 22.72416 22.78539 22.79208 41.57058 41.58125 41.60297</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">-0.297247 -0.283851 -0.280669 0.057248 -0.386780 -0.719009 -0.691162 0.377593 0.450690 0.024903 -0.435180 0.373086 0.348899 -0.367778 -0.376100 -0.385455 -0.421204 -0.357699 -0.390804 -0.352939 -0.356350 -0.690699 -0.692695 0.181911 0.189385 0.212984 0.227936 0.243698 0.210990 0.213955 0.201788 0.244521 0.196205 0.214462 0.216983 0.236478 0.249849 0.252413 0.229994 0.236560 0.249152 0.246374 0.249858 0.211715 0.244374 0.228050 0.203404 0.235362 0.224803</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O 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="23">-0.297247 -0.283851 -0.280669 0.239158 0.015589 -0.036384 -0.030898 0.377593 0.450690 0.221107 -0.003735 0.373086 0.348899 -0.131300 -0.126251 -0.133042 -0.191210 -0.121139 -0.141653 -0.106565 -0.106492 -0.006560 -0.029127</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.02577634e-01 2.72257777e-01 7.36524319e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.74039919e+02 -6.78052783e+00 2.00688272e+02 -9.25613430e+00 3.15193164e+00 1.50359771e+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">-10.5355 -5.9921 -0.0013 -0.0003 0.0011 1.3609 4.9246 14.9668 26.3866</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="141">-5.6013 14.9171 26.3329 42.0094 52.4477 57.3670 79.6031 91.3219 95.3842 104.7574 141.9948 148.2362 159.9706 167.9368 182.6339 191.0307 212.7960 227.7585 237.5793 255.6768 299.3996 325.4905 332.4413 357.3622 365.9796 378.4627 409.1721 413.7196 418.1012 434.3992 461.0679 465.9411 486.9626 514.7528 517.6813 543.0896 590.8865 626.6256 632.3991 705.0152 710.5683 714.1465 736.5818 783.7478 790.7717 808.9149 812.1458 823.1610 828.2595 832.0814 842.3742 853.8891 897.9022 906.0381 924.0099 927.9937 939.9572 940.7273 953.1701 960.6620 967.5037 971.1372 994.9673 997.1844 1004.0187 1010.9968 1039.1696 1105.2897 1108.9530 1119.0883 1120.5167 1121.4778 1150.0466 1172.2542 1173.8366 1183.5990 1184.6704 1194.0329 1199.2410 1217.4638 1230.2747 1235.3134 1265.1585 1296.3995 1300.9647 1304.3150 1321.7909 1336.1168 1343.4242 1347.0095 1360.2003 1375.3086 1381.4271 1384.6785 1388.3110 1390.8933 1397.7171 1419.7628 1425.6669 1450.7794 1455.2671 1464.0018 1468.7327 1470.5025 1474.0791 1474.8754 1478.5947 1488.7449 1488.9365 1493.1806 1502.2111 1583.8521 1585.1339 1624.1483 1626.1290 2927.3530 2956.6873 2974.6308 2980.6396 2984.9398 2987.9130 2989.1250 2989.1889 2993.1481 3040.9756 3073.5598 3083.3870 3083.6883 3091.8531 3092.5695 3094.6536 3095.0254 3102.1134 3120.8582 3144.9939 3145.7855 3150.9965 3164.1238 3166.1256 3167.8608 3173.0943</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">3.1896 4.6989 4.2778 4.0534 3.4298 4.3028 3.3202 4.0269 3.6867 2.1878 2.7123 3.0771 3.8619 3.6598 1.0294 1.1536 2.2513 1.4041 1.4655 2.6581 3.3185 3.3109 3.7636 3.5831 5.1874 3.0812 3.1047 3.0667 3.1030 3.1244 3.0245 3.5670 2.9824 2.5931 2.5572 4.8221 5.2094 6.7588 6.6261 3.2910 3.6038 3.4408 3.3075 2.2879 1.3360 2.4105 1.7691 1.3646 1.5705 2.0409 2.7959 3.6157 2.5323 1.5199 2.3549 1.4230 1.3468 1.3957 1.3333 1.3688 1.7158 3.1662 1.8644 1.8746 2.6127 1.7140 3.2791 1.6594 1.4179 1.5910 2.1387 1.3713 2.0608 1.4075 1.3830 1.8702 1.8815 2.4717 1.1617 2.2593 4.5361 2.9200 1.2041 1.3059 1.2690 1.3218 1.2867 1.2658 1.8050 1.4771 1.6252 4.6790 1.2656 1.2513 1.2354 2.4152 1.2587 3.3286 3.8502 1.0779 1.0485 1.0565 1.0486 1.0535 1.1978 1.0600 1.0532 1.0574 1.0705 1.9961 2.5692 7.2582 7.4741 6.4653 6.4549 1.0584 1.0835 1.0844 1.0376 1.0454 1.0358 1.0528 1.0993 1.0360 1.1001 1.0994 1.0988 1.0993 1.1000 1.0999 1.0999 1.0999 1.1003 1.0895 1.0875 1.0868 1.0877 1.0948 1.0955 1.0960 1.0973</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="141">0.0001 0.0006 0.0017 0.0042 0.0056 0.0083 0.0124 0.0198 0.0198 0.0141 0.0322 0.0398 0.0582 0.0608 0.0202 0.0248 0.0601 0.0429 0.0487 0.1024 0.1753 0.2067 0.2451 0.2696 0.4094 0.2600 0.3063 0.3093 0.3196 0.3474 0.3788 0.4563 0.4167 0.4048 0.4038 0.8380 1.0716 1.5636 1.5613 0.9638 1.0721 1.0339 1.0573 0.8280 0.4922 0.9293 0.6875 0.5448 0.6348 0.8326 1.1689 1.5532 1.2029 0.7351 1.1846 0.7220 0.7011 0.7277 0.7137 0.7442 0.9463 1.7594 1.0874 1.0983 1.5518 1.0322 2.0863 1.1944 1.0273 1.1740 1.5821 1.0162 1.6059 1.1396 1.1228 1.5437 1.5558 2.0763 0.9844 1.9730 4.0452 2.6254 1.1355 1.2931 1.2655 1.3249 1.3245 1.3314 1.9194 1.5791 1.7716 5.2144 1.4230 1.4135 1.4029 2.7530 1.4488 3.9531 4.6107 1.3367 1.3083 1.3342 1.3327 1.3422 1.5335 1.3585 1.3566 1.3808 1.3982 2.6222 3.4160 10.7277 11.0647 10.0482 10.0566 5.3440 5.5810 5.6533 5.4312 5.4877 5.4484 5.5421 5.7871 5.4687 5.9941 6.1192 6.1549 6.1588 6.1953 6.1976 6.2061 6.2076 6.2384 6.2523 6.3373 6.3365 6.3628 6.4580 6.4700 6.4801 6.5092</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="141">1.5950 0.4635 0.3158 0.1980 0.7154 1.2151 0.5044 0.0366 2.2230 0.2243 1.4653 2.6101 2.7297 0.6609 0.1209 0.1064 2.2743 0.6783 0.1264 2.2679 2.1538 0.4998 3.9792 2.4348 2.6900 0.6697 1.0954 0.6706 0.0512 1.3519 2.1200 3.9221 2.9281 3.7936 25.7993 8.9544 8.8010 0.4923 2.0702 24.4284 3.2545 5.3473 1.0855 12.4475 14.4982 7.4212 45.9332 4.5560 65.5952 27.0221 14.9164 32.1256 47.4968 8.7462 49.8910 22.7891 0.2328 2.3971 0.0994 1.7808 56.8501 89.9001 10.0657 104.5997 1.3608 5.7582 9.1287 82.2133 14.0126 40.7873 26.1412 27.1848 14.3900 1.8020 151.7596 81.6500 229.2699 447.9273 6.6040 102.5904 8.4548 80.4810 0.6260 7.4981 13.3361 4.3987 18.4173 19.0920 30.3696 45.4088 6.2838 4.7296 33.5482 22.7329 24.2607 15.4463 26.5074 4.4505 2.7556 5.9151 5.8160 5.3336 2.7770 7.6860 131.9565 28.6556 8.5904 13.4777 40.2094 210.4587 178.1603 18.5322 0.8979 1.8999 67.4896 33.8933 27.0459 27.8877 39.6148 5.4162 16.3829 61.6075 24.1938 28.1001 13.2615 51.3964 34.5220 12.2696 33.6911 39.8772 49.1145 33.3470 36.4704 17.5267 16.3365 27.9394 5.2985 14.8971 14.9874 5.3515 2.2530</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="49">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="49">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="49">15.99491 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">314.18819</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99998 -0.00571 9.5E-4 0.00571 0.99998 -9.5E-4 -9.4E-4 9.6E-4 1.0</matrix>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.05157 0.00279 0.00276</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.07461 0.05814 0.05760</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">1077838.0</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="140">21.46 37.89 60.44 75.46 82.54 114.53 131.39 137.24 150.72 204.30 213.28 230.16 241.62 262.77 274.85 306.17 327.69 341.82 367.86 430.77 468.31 478.31 514.16 526.56 544.52 588.71 595.25 601.55 625.00 663.37 670.38 700.63 740.61 744.83 781.38 850.15 901.57 909.88 1014.36 1022.35 1027.50 1059.78 1127.64 1137.74 1163.85 1168.50 1184.34 1191.68 1197.18 1211.99 1228.55 1291.88 1303.59 1329.44 1335.17 1352.39 1353.50 1371.40 1382.18 1392.02 1397.25 1431.53 1434.72 1444.56 1454.60 1495.13 1590.26 1595.53 1610.12 1612.17 1613.55 1654.66 1686.61 1688.89 1702.93 1704.47 1717.94 1725.44 1751.66 1770.09 1777.34 1820.28 1865.23 1871.80 1876.62 1901.76 1922.37 1932.89 1938.04 1957.02 1978.76 1987.56 1992.24 1997.47 2001.18 2011.00 2042.72 2051.21 2087.35 2093.80 2106.37 2113.18 2115.72 2120.87 2122.01 2127.37 2141.97 2142.24 2148.35 2161.34 2278.81 2280.65 2336.78 2339.63 4211.80 4254.01 4279.82 4288.47 4294.66 4298.93 4300.68 4300.77 4306.47 4375.28 4422.16 4436.30 4436.73 4448.48 4449.51 4452.51 4453.05 4463.24 4490.21 4524.94 4526.08 4533.58 4552.46 4555.34 4557.84 4565.37</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.410527</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.433849</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.434793</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.356216</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1001.646868</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1001.623546</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1001.622602</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1001.701179</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">272.244</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">89.745</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">165.379</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.131</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">35.745</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">270.467</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">83.783</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">86.504</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.217</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.088</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.162</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.723</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.546</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.963</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.901</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.955</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.632</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.952</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.547</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.945</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.364</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.615</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.911</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.777</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.618</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.905</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.695</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.891</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.550</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.625</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.882</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.458</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.863</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.301</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.634</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.852</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.218</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.644</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.821</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.020</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.799</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.897</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.783</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.821</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.666</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.753</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.691</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.692</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.675</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.420</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.710</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.625</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.282</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.714</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.611</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.248</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.733</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.560</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.134</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.739</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.542</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.097</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.749</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.516</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.045</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.774</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.450</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.930</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.777</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.440</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.914</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.781</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.431</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.898</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.795</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.395</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.844</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.819</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.336</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.763</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.823</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.326</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.749</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.843</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.279</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.692</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.870</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.217</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.622</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.873</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.211</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.615</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.898</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.155</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.559</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.948</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.051</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.466</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.957490e+25</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">24.981134</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">57.521188</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.302342e+10</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">9.480499</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">21.829655</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.218897e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.340240</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.204112</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.144676e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.160396</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.487421</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2607 0.6920 1.8721</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0128</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.6353 -128.8043 -142.2235</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.5755 -2.0073 1.1670</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.2524 -1.9166 -15.3358 -17.5755 -2.0073 1.1670</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">28.5069 0.5650 2.0525 14.2678 -42.4319 51.8148 -4.1964 -3.2047 -6.7520 -15.2027</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-20574.6949 -866.4111 -754.3989 -778.7949 -81.3549 21.5069 -2.5811 -23.9425 5.4104 -3840.6304 -3975.4375 -274.4400 19.1499 -10.2155 -1.4594</array>
                  </list>
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                        id="a23"
                        x3="8.429291"
                        y3="-0.698574"
                        z3="-1.145596"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.171936"
                        y3="1.247065"
                        z3="0.732766"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-8.627383"
                        y3="0.540345"
                        z3="0.893188"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-8.164306"
                        y3="-1.028743"
                        z3="0.189401"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.806207"
                        y3="-1.317892"
                        z3="2.366669"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.400785"
                        y3="-0.258543"
                        z3="2.67509"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-7.059077"
                        y3="0.366148"
                        z3="2.926608"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-9.03016"
                        y3="0.501217"
                        z3="-1.621497"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.808454"
                        y3="1.734429"
                        z3="-1.196569"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.290937"
                        y3="0.166997"
                        z3="-1.88322"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.498679"
                        y3="-1.686928"
                        z3="-1.039731"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.479252"
                        y3="0.755802"
                        z3="1.500974"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.407607"
                        y3="1.900395"
                        z3="0.115205"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.117108"
                        y3="1.291276"
                        z3="1.334503"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.998929"
                        y3="-2.107033"
                        z3="-1.372639"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.130241"
                        y3="-1.471488"
                        z3="0.192367"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.639919"
                        y3="2.832752"
                        z3="0.077945"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.577356"
                        y3="-1.786957"
                        z3="-0.111071"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.113851"
                        y3="2.527112"
                        z3="-0.227326"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.670366"
                        y3="1.523098"
                        z3="1.179894"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.483983"
                        y3="-1.873061"
                        z3="-1.526474"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.804402"
                        y3="-2.516665"
                        z3="0.961419"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.336339"
                        y3="-1.658635"
                        z3="1.519872"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.924604"
                        y3="-0.839945"
                        z3="1.583173"/>
                  <atom elementType="H"
                        id="a47"
                        x3="9.024184"
                        y3="-1.625386"
                        z3="-1.236337"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.245848"
                        y3="-0.295258"
                        z3="-2.155853"/>
                  <atom elementType="H"
                        id="a49"
                        x3="9.017913"
                        y3="0.043008"
                        z3="-0.577421"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.2121999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H26O3/c1-5-16(4)23-20-12-10-18(11-13-20)21-14-17-6-8-19(9-7-17)22-15(2)3/h6-13,15-16H,5,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,22,23,6,5,16,17,18,19,20,21,14,15,11,10,4,9,13,12,8,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3/rA:49OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1;;s2;s3s9;s2;s3;s8;s8;s9;s9;s12s16;s12s17;s13s14;s13s15;s10;s10;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
