<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000140225</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-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="-3.62318"
                        y3="-3.37271"
                        z3="-0.31742"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.22001"
                        y3="1.73143"
                        z3="0.26885"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.1815"
                        y3="1.76657"
                        z3="-0.37919"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.15339"
                        y3="0.79653"
                        z3="0.30488"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.55061"
                        y3="0.86497"
                        z3="-0.32573"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.11734"
                        y3="2.83135"
                        z3="-0.34302"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.52016"
                        y3="-0.1107"
                        z3="0.35512"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.86014"
                        y3="0.36682"
                        z3="0.12488"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.91839"
                        y3="-0.04234"
                        z3="-0.27323"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.4421"
                        y3="2.97225"
                        z3="0.40135"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.88871"
                        y3="-1.01888"
                        z3="0.40635"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.22162"
                        y3="-0.35622"
                        z3="1.2702"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.10268"
                        y3="-0.18847"
                        z3="-1.14581"/>
                  <atom elementType="C"
                        id="a14"
                        x3="7.28234"
                        y3="-0.95512"
                        z3="-0.21488"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.81679"
                        y3="-1.61736"
                        z3="1.16756"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.69338"
                        y3="-1.44134"
                        z3="-1.27894"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.04314"
                        y3="-2.14015"
                        z3="-0.11112"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.09717"
                        y3="1.9613"
                        z3="1.35859"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.10928"
                        y3="1.52834"
                        z3="-1.45717"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.58361"
                        y3="2.79679"
                        z3="-0.32557"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.75836"
                        y3="-0.23714"
                        z3="0.23721"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.21586"
                        y3="1.02329"
                        z3="1.38624"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.48688"
                        y3="0.63687"
                        z3="-1.40725"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.9458"
                        y3="1.89666"
                        z3="-0.25776"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.30975"
                        y3="2.61363"
                        z3="-1.41117"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.57715"
                        y3="3.79813"
                        z3="-0.32466"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.58224"
                        y3="0.11391"
                        z3="1.43726"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.12556"
                        y3="-1.14285"
                        z3="0.28402"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.31434"
                        y3="0.98888"
                        z3="-0.20322"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.85751"
                        y3="-0.26731"
                        z3="-1.35536"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.07584"
                        y3="3.73822"
                        z3="-0.05883"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.2919"
                        y3="3.25392"
                        z3="1.44921"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.0065"
                        y3="2.03061"
                        z3="0.39395"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.9517"
                        y3="-0.79437"
                        z3="1.48907"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.49462"
                        y3="-2.05155"
                        z3="0.33438"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.0399"
                        y3="0.06399"
                        z3="2.2593"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.82388"
                        y3="0.36921"
                        z3="-2.04024"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.7180"
                        y3="0.04657"
                        z3="-0.12694"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.96723"
                        y3="-1.65523"
                        z3="0.27625"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.26098"
                        y3="-1.21019"
                        z3="-1.28051"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.09314"
                        y3="-2.17026"
                        z3="2.05819"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.88761"
                        y3="-1.88584"
                        z3="-2.25185"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.84836"
                        y3="-3.8216"
                        z3="0.5318"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
               </bondArray>
               <formula concise="C 16 H 26 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.17059999999992</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/C16H26O/c1-3-5-6-7-8-9-14(4-2)15-10-12-16(17)13-11-15/h10-14,17H,3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,6,9,7,5,4,3,12,13,15,16,2,8,17,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3/rA:43OCCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2;s7;s6;s9;s8;s8;s11;s12;s13;s1s15s16;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s16;s1;/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-2919.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=000140225.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000140225</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 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="43">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 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="43">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="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">17 43 3 6 8 18 4 19 20 5 21 22 7 23 24 10 25 26 9 27 28 12 13 11 29 30 31 32 33 14 34 35 15 36 16 37 38 39 40 17 41 17 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.3778 0.9866 1.5445 1.5458 1.5141 1.1205 1.5341 1.1063 1.1072 1.5345 1.1086 1.1067 1.5348 1.1071 1.1069 1.5261 1.107 1.1076 1.5344 1.107 1.1073 1.4019 1.4078 1.5352 1.1068 1.1069 1.0955 1.0954 1.0979 1.5272 1.1075 1.1077 1.3983 1.0899 1.3915 1.0903 1.0959 1.0956 1.0959 1.3998 1.0841 1.4052 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">17 3 3 3 6 6 8 2 2 2 4 4 19 3 3 3 5 5 21 4 4 4 7 7 23 2 2 2 10 10 25 5 5 5 9 9 27 2 2 12 7 7 7 11 11 29 6 6 6 31 31 32 9 9 9 14 14 34 8 8 15 8 8 16 11 11 11 38 38 39 12 12 17 13 13 17 1 1 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 2 2 2 2 2 2 3 3 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">43 6 8 18 8 18 18 4 19 20 19 20 20 5 21 22 21 22 22 7 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 12 13 13 11 29 30 29 30 30 31 32 33 32 33 33 14 34 35 34 35 35 15 36 36 16 37 37 38 39 40 39 40 40 17 41 41 17 42 42 15 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">111.9773 110.1505 111.3611 107.6935 110.9918 107.6159 108.8883 111.9249 110.1626 109.2937 109.8567 109.6747 105.7384 111.4326 109.6704 109.993 109.9347 109.9396 105.7123 111.3807 109.8672 109.9641 109.8002 109.8613 105.8172 112.1196 110.0539 109.3547 109.7507 109.554 105.8103 111.4485 109.8836 109.8134 109.8876 109.875 105.7768 119.7462 120.9409 119.3126 111.4889 109.9736 109.9464 109.7873 109.7681 105.715 111.2131 111.796 111.3333 107.5401 107.4261 107.3074 111.7246 109.8605 109.8397 109.7132 109.7045 105.8279 120.9954 119.9725 119.0321 120.9728 119.6474 119.3797 111.6107 111.1872 111.5945 107.4339 107.3687 107.4177 118.2094 120.5426 121.2481 118.2889 121.9781 119.733 122.6122 115.167 122.2209</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">43 43 6 6 6 8 8 8 18 18 18 3 3 3 8 8 8 18 18 18 3 3 6 6 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 2 2 13 13 2 2 12 12 7 7 7 29 29 29 30 30 30 9 9 9 34 34 34 35 35 35 8 8 36 36 8 8 37 37 12 12 41 41 13 13 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">17 17 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">15 16 4 19 20 4 19 20 4 19 20 10 25 26 10 25 26 10 25 26 12 13 12 13 12 13 5 21 22 5 21 22 5 21 22 7 23 24 7 23 24 7 23 24 9 27 28 9 27 28 9 27 28 31 32 33 31 32 33 31 32 33 11 29 30 11 29 30 11 29 30 15 36 15 36 16 37 16 37 14 34 35 14 34 35 14 34 35 38 39 40 38 39 40 38 39 40 17 41 17 41 17 42 17 42 1 16 1 16 1 15 1 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">-0.0756 179.9376 173.6641 -63.7986 51.9669 -62.7453 59.792 175.5576 56.5711 179.1084 -65.126 -171.6907 65.8507 -49.9752 64.5041 -57.9545 -173.7803 -54.5496 -177.0082 67.166 120.2875 -59.8919 -116.6016 63.219 1.6847 -178.4947 -178.6384 59.4033 -56.4514 58.6503 -63.308 -179.1628 -57.1605 -179.1188 65.0265 -179.7309 -57.8424 58.2367 -57.9255 63.963 -179.958 58.0514 179.9399 -63.981 -179.9328 -57.8768 58.0756 58.1399 -179.8041 -63.8517 -57.8409 64.2151 -179.8325 -178.6295 61.1467 -58.8633 -55.9989 -176.2227 63.7673 59.7691 -60.4547 179.5353 -179.9497 58.0321 -57.9747 57.9967 -64.0215 179.9717 -57.9936 179.9882 63.9814 179.8696 -0.1016 0.0461 -179.9251 -179.8698 0.1687 -0.0485 179.99 -179.9928 -57.9881 58.028 -57.8671 64.1376 -179.8463 57.9292 179.9339 -64.05 60.0667 -179.988 -60.0742 -62.0226 57.9227 177.8364 -177.8764 -57.9311 61.9826 -0.0177 179.9825 179.9539 -0.046 0.0221 -179.9651 179.9837 -0.0035 -179.9953 -0.0094 0.0045 179.9904 179.994 0.0072 -0.0184 179.9947</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">245</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 11935 NPrTT= 59088 LenC2= 10227 LenP2D= 32197.</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= 222 RedAO= T EigKep= 5.98D-04 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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 9 out of a maximum of 245</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="123">0.00079 0.00167 0.00268 0.00286 0.00302 0.00309 0.00311 0.00322 0.00367 0.00407 0.01392 0.01978 0.01982 0.02053 0.02074 0.02083 0.02096 0.02101 0.02106 0.02136 0.03350 0.03387 0.03401 0.03411 0.03430 0.03451 0.03476 0.03993 0.04738 0.04767 0.04771 0.04775 0.04780 0.04807 0.04810 0.04957 0.05478 0.05531 0.05559 0.05579 0.05616 0.08400 0.08410 0.08411 0.08426 0.08452 0.08517 0.08566 0.12255 0.12261 0.12268 0.12269 0.12281 0.12302 0.12472 0.15473 0.15791 0.15984 0.16000 0.16000 0.16001 0.16007 0.16013 0.16028 0.16034 0.16064 0.16143 0.18444 0.21524 0.21843 0.21905 0.21911 0.21918 0.22010 0.22219 0.22988 0.23124 0.24528 0.24888 0.25370 0.27864 0.28568 0.28950 0.29002 0.29014 0.29133 0.29457 0.29776 0.30665 0.31618 0.32048 0.32792 0.32852 0.32860 0.32868 0.32892 0.32902 0.32914 0.32924 0.32932 0.32936 0.32937 0.32957 0.33018 0.33593 0.33997 0.34141 0.34177 0.34182 0.34234 0.34666 0.34804 0.35073 0.35366 0.35476 0.41349 0.41636 0.44975 0.45177 0.45452 0.49114 0.49495 0.52827</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.36884103D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00041393 0.00000021</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000019 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="235">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 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 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:double" dictRef="g:lastval" size="235">2.66260 1.86940 2.94418 2.94424 2.89283 2.10040 2.91840 2.09761 2.09773 2.92021 2.09439 2.09917 2.92030 2.09820 2.09877 2.91626 2.09606 2.09557 2.92022 2.09844 2.09805 2.67560 2.68752 2.92130 2.09849 2.09820 2.08922 2.09168 2.08753 2.91790 2.09643 2.09633 2.67240 2.07268 2.66100 2.07272 2.09117 2.08952 2.09103 2.67198 2.07545 2.67248 2.06789 1.93176 1.92897 1.95290 1.87319 1.95476 1.87112 1.87838 1.99104 1.90634 1.89378 1.90808 1.90495 1.85472 1.97393 1.91096 1.90551 1.90765 1.90615 1.85592 1.97546 1.90561 1.91058 1.90695 1.90728 1.85401 1.98737 1.90508 1.89031 1.91127 1.91088 1.85414 1.98010 1.90658 1.90597 1.90664 1.90679 1.85350 2.11778 2.11321 2.05220 1.97766 1.90873 1.90801 1.90584 1.90596 1.85353 1.93943 1.93714 1.93946 1.88095 1.88478 1.87959 1.97281 1.90468 1.90451 1.91205 1.91204 1.85395 2.12355 2.08185 2.07778 2.12386 2.08864 2.07068 1.93675 1.94749 1.93668 1.88140 1.87741 1.88130 2.08438 2.09625 2.10255 2.08623 2.12226 2.07469 2.14766 2.03938 2.09615 0.00335 -3.13792 2.97778 -1.16452 0.85029 -1.11404 1.02685 3.04166 0.94283 3.08372 -1.18466 -3.02561 1.11606 -0.89551 1.06726 -1.07426 -3.08583 -0.98938 -3.13090 1.14072 2.03871 -1.10330 -2.06736 1.07382 -0.01506 3.12612 3.13497 1.00309 -1.02218 0.99504 -1.13684 3.12107 -1.02688 3.12442 1.09914 3.12012 -1.03490 0.98794 -1.02933 1.09884 3.12168 0.99445 3.12262 -1.13773 3.12971 -1.02186 0.99834 1.00229 3.13391 -1.12908 -1.01946 1.11216 3.13236 3.12688 1.03405 -1.05709 -1.01818 -3.11102 1.08104 1.00817 -1.08466 3.10739 3.13411 1.00362 -1.01895 1.00252 -1.12797 3.13265 -1.01816 3.13454 1.11197 -3.14147 0.00072 0.00052 -3.14047 -3.14139 -0.00027 -0.00020 3.14092 3.13845 -1.01252 1.00635 -1.01264 1.11958 3.13846 1.00718 3.13940 -1.12492 1.04206 3.14059 -1.04423 -1.08603 1.01251 3.11086 -3.11326 -1.01473 1.08363 -0.00046 3.14116 3.14054 -0.00103 -0.00018 3.14087 -3.14131 -0.00026 -3.14119 0.00006 0.00038 -3.14155 3.14152 0.00025 0.00046 -3.14081</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">0.000038 0.000004 0.003355 0.000414</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">-1.560128e-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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">17 43 3 6 8 18 4 19 20 5 21 22 7 23 24 10 25 26 9 27 28 12 13 11 29 30 31 32 33 14 34 35 15 36 16 37 38 39 40 17 41 17 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.409 0.9892 1.558 1.558 1.5308 1.1115 1.5443 1.11 1.1101 1.5453 1.1083 1.1108 1.5454 1.1103 1.1106 1.5432 1.1092 1.1089 1.5453 1.1104 1.1102 1.4159 1.4222 1.5459 1.1105 1.1103 1.1056 1.1069 1.1047 1.5441 1.1094 1.1093 1.4142 1.0968 1.4081 1.0968 1.1066 1.1057 1.1065 1.4139 1.0983 1.4142 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">17 3 3 3 6 6 8 2 2 2 4 4 19 3 3 3 5 5 21 4 4 4 7 7 23 2 2 2 10 10 25 5 5 5 9 9 27 2 2 12 7 7 7 11 11 29 6 6 6 31 31 32 9 9 9 14 14 34 8 8 15 8 8 16 11 11 11 38 38 39 12 12 17 13 13 17 1 1 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 2 2 2 2 2 2 3 3 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">43 6 8 18 8 18 18 4 19 20 19 20 20 5 21 22 21 22 22 7 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 12 13 13 11 29 30 29 30 30 31 32 33 32 33 33 14 34 35 34 35 35 15 36 36 16 37 37 38 39 40 39 40 40 17 41 41 17 42 42 15 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">110.6815 110.5221 111.8932 107.3257 111.9996 107.2074 107.6232 114.078 109.2252 108.5056 109.3251 109.1457 106.2676 113.0976 109.4902 109.1778 109.3001 109.2144 106.3362 113.1855 109.1837 109.468 109.2604 109.2791 106.2272 113.8677 109.1532 108.3068 109.5079 109.4854 106.2344 113.4516 109.239 109.2041 109.2422 109.2508 106.1977 121.3396 121.0781 117.5823 113.3116 109.362 109.3211 109.1966 109.2033 106.1994 111.1209 110.9899 111.1226 107.7708 107.9899 107.6926 113.0337 109.1299 109.1201 109.5523 109.552 106.2237 121.6705 119.2813 119.0481 121.688 119.6705 118.6415 110.9676 111.5828 110.9638 107.7963 107.5674 107.7904 119.4264 120.1064 120.4671 119.5322 121.5966 118.8712 123.0518 116.8477 120.1005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="112">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">43 43 6 6 6 8 8 8 18 18 18 3 3 3 8 8 8 18 18 18 3 3 6 6 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 2 2 13 13 2 2 12 12 7 7 7 29 29 29 30 30 30 9 9 9 34 34 34 35 35 35 8 8 36 36 8 8 37 37 12 12 41 41 13 13 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">17 17 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">15 16 4 19 20 4 19 20 4 19 20 10 25 26 10 25 26 10 25 26 12 13 12 13 12 13 5 21 22 5 21 22 5 21 22 7 23 24 7 23 24 7 23 24 9 27 28 9 27 28 9 27 28 31 32 33 31 32 33 31 32 33 11 29 30 11 29 30 11 29 30 15 36 15 36 16 37 16 37 14 34 35 14 34 35 14 34 35 38 39 40 38 39 40 38 39 40 17 41 17 41 17 42 17 42 1 16 1 16 1 15 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">0.1917 -179.7895 170.6143 -66.722 48.7181 -63.8296 58.8341 174.2742 54.0204 176.6841 -67.8758 -173.3546 63.9454 -51.3089 61.1494 -61.5506 -176.8049 -56.6874 -179.3874 65.3583 116.8095 -63.2144 -118.4511 61.5251 -0.8626 179.1135 179.6208 57.473 -58.5668 57.0116 -65.1361 178.824 -58.8361 179.0162 62.9763 178.7699 -59.2953 56.6048 -58.9761 62.9587 178.8589 56.978 178.9129 -65.187 179.3189 -58.5482 57.2006 57.427 179.5599 -64.6914 -58.4106 63.7223 179.471 179.157 59.2465 -60.5667 -58.3376 -178.2481 61.9388 57.7641 -62.1464 178.0404 179.5715 57.5033 -58.3814 57.4403 -64.6278 179.4874 -58.3361 179.5957 63.711 -179.9932 0.0411 0.0298 -179.9359 -179.9885 -0.0153 -0.0115 179.9617 179.8197 -58.0131 57.6599 -58.0199 64.1473 179.8202 57.7069 179.8742 -64.4529 59.7057 179.9428 -59.8302 -62.2247 58.0124 178.2394 -178.3766 -58.1395 62.0874 -0.0263 179.9751 179.9395 -0.0591 -0.0101 179.9585 -179.9836 -0.015 -179.977 0.0036 0.0216 -179.9977 179.996 0.0141 0.0265</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.623179"
                                 y3="-3.37271"
                                 z3="-0.317419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.220007"
                                 y3="1.731425"
                                 z3="0.268854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.181503"
                                 y3="1.766571"
                                 z3="-0.379188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.153388"
                                 y3="0.796527"
                                 z3="0.304875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.550614"
                                 y3="0.864968"
                                 z3="-0.325728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.117336"
                                 y3="2.831353"
                                 z3="-0.343021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.520164"
                                 y3="-0.110697"
                                 z3="0.355118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.860141"
                                 y3="0.366821"
                                 z3="0.124877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.918388"
                                 y3="-0.042335"
                                 z3="-0.273225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.442101"
                                 y3="2.972247"
                                 z3="0.401353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.88871"
                                 y3="-1.01888"
                                 z3="0.406353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.22162"
                                 y3="-0.356218"
                                 z3="1.270195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.102679"
                                 y3="-0.18847"
                                 z3="-1.145813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.282344"
                                 y3="-0.955123"
                                 z3="-0.214883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.816792"
                                 y3="-1.617363"
                                 z3="1.167563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.693381"
                                 y3="-1.441339"
                                 z3="-1.278939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.043138"
                                 y3="-2.140149"
                                 z3="-0.111122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.097169"
                                 y3="1.961298"
                                 z3="1.358588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.109277"
                                 y3="1.528341"
                                 z3="-1.457167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.583612"
                                 y3="2.796788"
                                 z3="-0.325574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.758364"
                                 y3="-0.237137"
                                 z3="0.237211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.215857"
                                 y3="1.023294"
                                 z3="1.386243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.486881"
                                 y3="0.636869"
                                 z3="-1.407249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.945799"
                                 y3="1.896661"
                                 z3="-0.257756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.309753"
                                 y3="2.613626"
                                 z3="-1.411166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.577148"
                                 y3="3.79813"
                                 z3="-0.324657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.58224"
                                 y3="0.113913"
                                 z3="1.437263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.125556"
                                 y3="-1.142853"
                                 z3="0.284023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.314341"
                                 y3="0.988876"
                                 z3="-0.203224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.857506"
                                 y3="-0.267306"
                                 z3="-1.355359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.075842"
                                 y3="3.738215"
                                 z3="-0.058834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.291897"
                                 y3="3.253919"
                                 z3="1.449211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.006496"
                                 y3="2.030609"
                                 z3="0.393946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.951697"
                                 y3="-0.794368"
                                 z3="1.489073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.494618"
                                 y3="-2.051553"
                                 z3="0.334375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.039897"
                                 y3="0.063992"
                                 z3="2.259301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.823875"
                                 y3="0.369205"
                                 z3="-2.04024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.717995"
                                 y3="0.046569"
                                 z3="-0.126938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.967227"
                                 y3="-1.655229"
                                 z3="0.276253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.26098"
                                 y3="-1.210188"
                                 z3="-1.280509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.093143"
                                 y3="-2.170259"
                                 z3="2.058193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.887613"
                                 y3="-1.885843"
                                 z3="-2.251853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.848356"
                                 y3="-3.821595"
                                 z3="0.531797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 26 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17059999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H26O/c1-3-5-6-7-8-9-14(4-2)15-10-12-16(17)13-11-15/h10-14,17H,3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,6,9,7,5,4,3,12,13,15,16,2,8,17,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3/rA:43OCCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2;s7;s6;s9;s8;s8;s11;s12;s13;s1s15s16;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 5.671961 0.000000 6.394656 1.544482 0.000000 6.370666 2.551144 1.534108 0.000000 7.488238 3.914315 2.535435 1.534466 0.000000 6.384248 1.545779 2.533719 3.906139 5.065247 0.000000 7.881649 5.086263 3.900000 2.535194 1.534764 6.397223 0.000000 4.157887 1.514148 2.526201 3.049328 4.461609 2.521705 5.406359 0.000000 9.167972 6.412485 5.071632 3.900399 2.536200 7.600287 1.534444 6.802525 0.000000 6.388106 2.548509 3.897872 5.085429 6.393896 1.526088 7.614448 3.060601 8.912942 0.000000 9.825497 7.623447 6.399064 5.072403 3.902270 8.915303 2.537209 7.876807 1.535250 10.148554 0.000000 3.685663 2.522730 3.605787 3.694772 5.178077 3.574066 5.819427 1.401858 7.311661 3.650088 8.183080 0.000000 3.624575 2.542910 3.102803 3.698201 4.841013 3.124743 5.820241 1.407773 7.076591 3.765356 8.182976 2.424743 0.000000 11.170751 8.929810 7.606350 6.395508 5.070926 10.134486 3.897686 9.243809 2.534733 11.437557 1.527159 9.637919 9.462190 0.000000 2.436529 3.817300 4.778412 4.725825 6.099257 4.749966 6.564078 2.437081 8.024313 4.694956 8.759189 1.398302 2.811299 10.214806 0.000000 2.349306 3.825301 4.400590 4.723785 5.807508 4.411765 6.561165 2.436069 7.804339 4.781601 8.756196 2.810361 1.391522 10.044088 2.455929 0.000000 1.377756 4.296193 5.072734 5.138867 6.353491 5.062284 6.885709 2.782099 8.234865 5.153484 9.016814 2.401112 2.400854 10.393778 1.399848 1.405155 0.000000 6.135256 1.120469 2.166284 2.744451 4.164755 2.166382 5.159446 2.155580 6.547082 2.727091 7.654457 2.577418 3.450301 9.010969 3.974973 4.591555 4.771657 0.000000 6.265026 2.188010 1.106349 2.174974 2.771343 2.810154 4.195828 2.780396 5.195795 4.260428 6.585050 4.052548 2.817291 7.691798 5.034535 4.087255 5.020695 3.093774 0.000000 7.467253 2.177472 1.107210 2.173282 2.756996 2.701226 4.188096 3.475568 5.182050 4.094579 6.575645 4.511901 4.098868 7.678678 5.768616 5.441444 6.129654 2.521799 1.764782 0.000000 5.416397 2.791091 2.174296 1.108640 2.178003 4.245227 2.767206 2.689601 4.195747 5.288761 5.192319 3.156191 3.178158 6.578921 3.943643 3.957696 4.265467 3.087654 2.531629 3.090626 0.000000 6.756004 2.771902 2.176946 1.106654 2.176577 4.167686 2.767487 3.388770 4.195013 5.144414 5.192900 3.705775 4.346534 6.578754 4.825261 5.334768 5.512578 2.496138 3.092664 2.544667 1.765860 0.000000 7.388998 4.212884 2.765484 2.176020 1.107149 5.210293 2.175423 4.617027 2.767590 6.624036 4.195605 5.506806 4.670503 5.191593 6.311907 5.583057 6.322411 4.716925 2.539727 3.075338 2.540848 3.093287 0.000000 8.421479 4.202209 2.770018 2.177059 1.106879 5.149394 2.176005 5.058051 2.766054 6.511265 4.195491 5.840575 5.533855 5.190388 6.898359 6.632150 7.223898 4.354576 3.101629 2.528785 3.095635 2.541299 1.766074 0.000000 6.225559 2.188217 2.826453 4.270830 5.278177 1.106961 6.673052 2.758571 7.784283 2.167036 9.149496 4.002179 2.822239 10.304144 4.980783 4.075217 4.982604 3.093126 2.651729 3.095742 4.500815 4.773319 5.187994 5.428188 0.000000 7.457026 2.179696 2.687575 4.106307 5.063779 1.107609 6.459382 3.472182 7.546112 2.165000 8.914987 4.496388 4.104078 10.054654 5.752478 5.441385 6.120284 2.537252 3.046071 2.381506 4.696136 4.292758 5.261360 4.906843 1.766426 0.000000 8.194725 5.200298 4.194733 2.765427 2.176344 6.560416 1.106951 5.604091 2.176114 7.654054 2.768718 5.825266 6.251561 4.190846 6.634581 7.012844 7.167561 5.031490 4.737067 4.392856 3.088306 2.535615 3.092660 2.540932 7.005547 6.580053 0.000000 7.132981 5.210146 4.191902 2.766058 2.175707 6.608738 1.107301 5.211681 2.176215 7.751254 2.768638 5.493962 5.503610 4.190828 6.026384 6.032576 6.261272 5.349939 4.389187 4.727987 2.534977 3.090960 2.536872 3.092650 6.821098 6.848301 1.765781 0.000000 9.945639 6.593325 5.194401 4.196271 2.769214 7.657943 2.177126 7.208869 1.106831 8.998586 2.175447 7.795572 7.568805 2.766280 8.647940 8.437222 8.924502 6.670256 5.381086 5.065897 4.738567 4.396039 3.093237 2.537132 7.888330 7.443069 2.541049 3.093939 0.000000 9.090812 6.600694 5.191779 4.196261 2.768381 7.699022 2.176865 6.907966 1.106947 9.080981 2.175287 7.550858 6.963785 2.766517 8.190399 7.641995 8.214368 6.913056 5.077439 5.358666 4.397744 4.737472 2.537733 3.089030 7.724797 7.680813 3.093601 2.540434 1.764683 0.000000 7.130009 3.505764 4.702658 6.010878 7.227496 2.176903 8.525537 4.038487 9.758827 1.095494 11.051636 4.687093 4.527002 12.290653 5.636619 5.497966 5.968616 3.746867 4.934987 4.761087 6.265829 6.120549 7.382811 7.261841 2.492503 2.513508 8.603493 8.706464 9.785461 9.875722 0.000000 6.866072 2.829127 4.197589 5.206615 6.556861 2.184090 7.676057 3.484124 9.013371 1.095403 10.179779 3.769699 4.471961 11.502166 4.902493 5.463192 5.620720 2.548708 4.795064 4.287004 5.482794 5.029861 6.957197 6.607930 3.091333 2.526487 7.557350 7.865937 9.051425 9.310070 1.767289 0.000000 5.463408 2.805295 4.266941 5.306156 6.698682 2.180192 7.825427 2.728998 9.186717 1.097852 10.354450 3.106531 3.304495 11.692869 3.914279 4.071515 4.310264 3.065864 4.540758 4.708910 5.279311 5.410389 6.881189 6.984058 2.545049 3.089054 7.896274 7.806991 9.397863 9.322608 1.767975 1.766557 0.000000 10.079162 7.700773 6.583612 5.192017 4.196935 9.033920 2.768684 8.014624 2.176919 10.179094 1.107545 8.187979 8.496041 2.167932 8.812893 9.100431 9.234653 7.569494 6.943283 6.708627 5.371068 5.073721 4.737306 4.396416 9.395604 9.003564 2.538107 3.092032 2.539695 3.092869 11.112689 10.091296 10.408910 0.000000 9.236044 7.707231 6.581522 5.192178 4.196307 9.068819 2.768722 7.744992 2.176735 10.252219 1.107656 7.955517 7.961216 2.167904 8.364345 8.367704 8.549830 7.784834 6.710228 6.932526 5.072834 5.372979 4.394013 4.736612 9.258456 9.201249 3.092377 2.537859 3.092850 2.538632 11.192396 10.324424 10.341120 1.767134 0.000000 4.577902 2.722945 3.846429 3.814899 5.328858 3.799521 5.879686 2.163281 7.405587 3.725063 8.213942 1.089922 3.415037 9.698678 2.149980 3.900283 3.388751 2.302127 4.536012 4.586126 3.465515 3.504629 5.853503 5.878045 4.477252 4.564511 5.682135 5.660398 7.810522 7.794209 4.797785 3.521276 3.348827 8.074380 8.059143 0.000000 4.495279 2.748129 2.955210 3.813956 4.724562 3.004804 5.875951 2.165422 6.982107 3.918655 8.209541 3.412246 1.090290 9.381311 3.901581 2.147950 3.391896 3.822943 2.328228 3.824818 3.496054 4.626942 4.365196 5.316029 2.381016 3.842086 6.433062 5.673216 7.396807 6.746485 4.510826 4.759510 3.667337 8.617974 8.065929 4.315770 0.000000 11.846940 9.104025 7.734387 6.621402 5.235563 10.224258 4.228344 9.586796 2.804836 11.549304 2.183086 10.045405 9.876183 1.095862 10.743656 10.580063 10.981073 9.142215 7.864970 7.648698 6.974923 6.746963 5.417767 5.119942 10.430472 10.025616 4.422186 4.761734 2.582889 3.128887 12.358296 11.575364 11.902581 2.537415 3.091655 10.045442 9.737151 0.000000 11.731995 9.791565 8.529702 7.241569 6.004454 11.054923 4.708308 10.034379 3.492674 12.312674 2.177636 10.319300 10.275050 1.095640 10.820856 10.775571 11.027844 9.819063 8.653741 8.642941 7.347123 7.347623 6.174308 6.173802 11.255524 11.008874 4.868872 4.868713 3.776108 3.776090 13.199888 12.338697 12.528739 2.504870 2.504845 10.345566 10.263048 1.766577 0.000000 11.138625 9.109377 7.732559 6.621407 5.235019 10.255035 4.228222 9.362527 2.804682 11.613671 2.182940 9.856727 9.420200 1.095935 10.378841 9.957045 10.411875 9.321041 7.660131 7.845700 6.747912 6.974491 5.120518 5.414732 10.307160 10.203402 4.761581 4.421993 3.128231 2.582889 12.429912 11.778915 11.843250 3.091555 2.536884 10.032951 9.252365 1.766077 1.766452 0.000000 2.714841 4.683323 5.671222 5.468909 6.837227 5.633307 7.132888 3.419763 8.610935 5.414080 9.204778 2.161305 3.895403 10.690845 1.084106 3.439125 2.170100 4.641457 6.024358 6.623627 4.678359 5.405347 7.143243 7.640175 5.961183 6.602869 7.082636 6.547936 9.261745 8.859254 6.352760 5.461874 4.609905 9.166575 8.759867 2.478235 4.985687 11.250326 11.214827 10.921380 0.000000 2.548306 4.713757 5.125083 5.482851 6.391497 5.146737 7.141922 3.432061 8.261183 5.563092 9.210946 3.897194 2.172676 10.413621 3.430671 1.087139 2.161386 5.571487 4.611890 6.138973 4.712411 6.207841 5.996884 7.232735 4.613664 6.143204 7.711524 6.568173 8.929330 7.963054 6.152337 6.346532 4.857031 9.660189 8.773701 4.987082 2.502311 10.987648 11.147738 10.217336 4.324307 0.000000 0.986595 6.149259 6.949623 6.811460 7.977847 6.929896 8.252095 4.654182 9.580536 6.807228 10.133183 3.898761 4.365932 11.518102 2.515345 3.205987 1.972050 6.457125 6.945549 8.011268 5.844398 7.060402 7.985802 8.915290 6.895975 7.997006 8.457059 7.474791 10.374772 9.590952 7.586259 7.156409 5.855963 10.301530 9.511214 4.620885 5.317584 12.213808 12.015259 11.555139 2.372160 3.524042 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5996071 0.1678796 0.1403232</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-9.89616 -9.89536 -9.89352 -9.88294 -9.87991 -9.87990 -9.87689 -9.87661 -9.87629 -9.87523 -9.86994 -9.86868 -0.97601 -0.78176 -0.73597 -0.72060 -0.69284 -0.68090 -0.66602 -0.65466 -0.61545 -0.57779 -0.56667 -0.54195 -0.53002 -0.51021 -0.50419 -0.50292 -0.49371 -0.43286 -0.42028 -0.41777 -0.39965 -0.39307 -0.38764 -0.37871 -0.37447 -0.36951 -0.36221 -0.35935 -0.35504 -0.34028 -0.33099 -0.32684 -0.32177 -0.31031 -0.30472 -0.29382 -0.29213 -0.28982 -0.28230 -0.27897 -0.27615 -0.27399 -0.27038 -0.26765 -0.26619 -0.24169 -0.22679 -0.18529</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="157">-0.03414 -0.01592 0.03653 0.08768 0.09097 0.09549 0.09881 0.10207 0.10291 0.10760 0.11252 0.12115 0.13349 0.14189 0.14664 0.15089 0.15596 0.16013 0.16330 0.16796 0.16813 0.17276 0.17679 0.18255 0.18726 0.18925 0.19182 0.19563 0.20445 0.20484 0.20906 0.21096 0.21251 0.21967 0.22561 0.22773 0.23542 0.24106 0.24821 0.25016 0.26363 0.26848 0.27843 0.28227 0.28746 0.29506 0.29645 0.30648 0.31182 0.31257 0.31740 0.31947 0.33018 0.34020 0.34375 0.34667 0.35657 0.36145 0.36264 0.36793 0.37067 0.38968 0.39500 0.40144 0.41649 0.42098 0.42359 0.43559 0.43758 0.44970 0.46649 0.47191 0.48216 0.49347 0.49816 0.50511 0.50982 0.51928 0.52200 0.53167 0.54595 0.55327 0.55982 0.56289 0.58148 0.58956 0.60879 0.63755 0.65125 0.66817 0.70623 0.71249 0.71989 0.73281 0.75148 0.78413 0.84850 0.85582 0.86722 0.89590 0.90732 0.92058 0.92154 0.95764 0.96360 0.97306 0.98295 0.99415 0.99968 1.01463 1.03152 1.03649 1.05070 1.05695 1.06465 1.07872 1.09177 1.09673 1.10708 1.12125 1.12826 1.14367 1.15018 1.17855 1.18788 1.19108 1.20008 1.20675 1.21926 1.23030 1.23514 1.29415 1.31480 1.34027 1.37224 1.40338 1.45439 1.50000 1.56429 1.73370 22.32099 22.50092 22.53858 22.57117 22.58710 22.59167 22.62046 22.64426 22.65983 22.67799 22.68104 22.69656 22.70806 22.72194 22.73117 22.80402 41.52887</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="222">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                        <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>
                     </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="222">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="222">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0337 0.1101 1.5509</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5552</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.0962 -103.0532 -101.0957</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.6639 -5.8541 -6.2270</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.0145 2.0285 3.9860 3.6639 -5.8541 -6.2270</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-66.7894 -36.5083 -0.7291 -35.5379 -21.1634 28.0159 -32.6743 -12.4032 27.2353 28.8332</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8484.7965 -1944.6415 -455.3894 204.6911 -46.2643 198.5970 -110.4692 12.9715 0.1719 -1618.7050 -1418.4687 -409.4697 -109.1522 -93.3031 54.8902</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.778872"
                                 y3="-3.439276"
                                 z3="-0.356714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.253584"
                                 y3="1.733096"
                                 z3="0.275526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.169465"
                                 y3="1.754785"
                                 z3="-0.358353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.179174"
                                 y3="0.808638"
                                 z3="0.327437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.579759"
                                 y3="0.841126"
                                 z3="-0.324698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.132461"
                                 y3="2.875529"
                                 z3="-0.315972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.599956"
                                 y3="-0.08225"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.921438"
                                 y3="0.363107"
                                 z3="0.132304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.998382"
                                 y3="-0.067189"
                                 z3="-0.278744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.504721"
                                 y3="3.0283"
                                 z3="0.373298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="6.01916"
                                 y3="-0.983855"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.25894"
                                 y3="-0.413825"
                                 z3="1.266825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.225828"
                                 y3="-0.174926"
                                 z3="-1.148493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.412782"
                                 y3="-0.967338"
                                 z3="-0.230991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.875874"
                                 y3="-1.68026"
                                 z3="1.142642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.840145"
                                 y3="-1.433483"
                                 z3="-1.29514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.165944"
                                 y3="-2.188458"
                                 z3="-0.144543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.135339"
                                 y3="1.93793"
                                 z3="1.361554">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a19"
                                 x3="0.094188"
                                 y3="1.493909"
                                 z3="-1.434639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.55794"
                                 y3="2.793825"
                                 z3="-0.316672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.788507"
                                 y3="-0.228282"
                                 z3="0.304763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.268567"
                                 y3="1.085472"
                                 z3="1.399498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="2.492538"
                                 y3="0.54526"
                                 z3="-1.391313">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.96522"
                                 y3="1.882706"
                                 z3="-0.322064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.280621"
                                 y3="2.696329"
                                 z3="-1.400516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.568927"
                                 y3="3.826996"
                                 z3="-0.233103">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="3.692846"
                                 y3="0.21904"
                                 z3="1.4434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.209069"
                                 y3="-1.12139"
                                 z3="0.3838">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="5.388032"
                                 y3="0.972599"
                                 z3="-0.291471">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="4.908269"
                                 y3="-0.37724"
                                 z3="-1.341082">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a31"
                                 x3="-4.083275"
                                 y3="3.859186"
                                 z3="-0.070762">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="-3.384676"
                                 y3="3.23951"
                                 z3="1.45318">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-4.103872"
                                 y3="2.105304"
                                 z3="0.276314">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="6.109939"
                                 y3="-0.671587"
                                 z3="1.494297">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a35"
                                 x3="5.627218"
                                 y3="-2.021534"
                                 z3="0.448521">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a36"
                                 x3="-2.037635"
                                 y3="-0.025158"
                                 z3="2.268304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a37"
                                 x3="-1.979748"
                                 y3="0.398308"
                                 z3="-2.050655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.838873"
                                 y3="0.053938"
                                 z3="-0.232131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.123362"
                                 y3="-1.629394"
                                 z3="0.297582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.353789"
                                 y3="-1.305783"
                                 z3="-1.282835">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.126247"
                                 y3="-2.261485"
                                 z3="2.040259">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.074298"
                                 y3="-1.845748"
                                 z3="-2.281374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.96909"
                                 y3="-3.88583"
                                 z3="0.505264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 26 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17059999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H26O/c1-3-5-6-7-8-9-14(4-2)15-10-12-16(17)13-11-15/h10-14,17H,3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,6,9,7,5,4,3,12,13,15,16,2,8,17,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3/rA:43OCCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2;s7;s6;s9;s8;s8;s11;s12;s13;s1s15s16;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 5.790530 0.000000 6.524388 1.557994 0.000000 6.564682 2.603004 1.544349 0.000000 7.665184 3.981256 2.577871 1.545307 0.000000 6.526032 1.558027 2.560611 3.956380 5.132630 0.000000 8.139870 5.182950 3.960573 2.580018 1.545356 6.487801 0.000000 4.259967 1.530820 2.559177 3.138529 4.549519 2.560810 5.544801 0.000000 9.403043 6.529573 5.161818 3.964956 2.583967 7.714266 1.545313 6.945359 0.000000 6.514416 2.598986 3.956867 5.183423 6.503216 1.543220 7.755771 3.109359 9.072484 0.000000 10.131890 7.765284 6.507407 5.162342 3.966752 9.050177 2.582337 8.059665 1.545886 10.334667 0.000000 3.754920 2.569569 3.638850 3.767956 5.246032 3.652547 5.935103 1.415864 7.428166 3.768102 8.339428 0.000000 3.700654 2.571699 3.175773 3.839245 4.980428 3.163398 6.023331 1.422172 7.277175 3.769890 8.434297 2.427330 0.000000 11.462085 9.091469 7.738980 6.505675 5.161147 10.290118 3.961400 9.435557 2.577184 11.641399 1.544085 9.802654 9.714553 0.000000 2.481453 3.877463 4.829764 4.827276 6.186632 4.841016 6.713695 2.471252 8.162490 4.812263 8.950380 1.414174 2.817427 10.404402 0.000000 2.405214 3.874454 4.483344 4.880040 5.957429 4.475173 6.789868 2.471711 8.021366 4.809663 9.037597 2.818007 1.408140 10.318538 2.450502 0.000000 1.408986 4.383168 5.169123 5.299566 6.497995 5.171213 7.105438 2.852355 8.436469 5.253332 9.281784 2.442118 2.438451 10.649322 1.413949 1.414215 0.000000 6.233382 1.111484 2.166596 2.775188 4.224734 2.165049 5.241207 2.146876 6.658349 2.789180 7.783618 2.608104 3.457407 9.167724 4.021031 4.618530 4.839294 0.000000 6.363869 2.190517 1.110006 2.179840 2.799314 2.849256 4.250025 2.792270 5.274868 4.309888 6.688430 4.058888 2.872171 7.814623 5.053613 4.147216 5.084549 3.086679 0.000000 7.593489 2.181161 1.110069 2.177561 2.810845 2.691641 4.243718 3.501039 5.282458 4.127499 6.682722 4.553163 4.153886 7.819371 5.825643 5.511308 6.222546 2.533020 1.776147 0.000000 5.622187 2.831606 2.180709 1.108304 2.179091 4.307089 2.816208 2.779080 4.253172 5.389047 5.286514 3.201081 3.346792 6.686872 4.029637 4.144794 4.436424 3.083904 2.544316 3.093941 0.000000 7.002447 2.836191 2.178542 1.110830 2.179858 4.208817 2.800192 3.507666 4.249311 5.254707 5.270969 3.835206 4.504627 6.680113 4.989153 5.521569 5.724297 2.550861 3.094886 2.523628 1.776190 0.000000 7.501833 4.268810 2.815425 2.179080 1.110321 5.289341 2.180118 4.673089 2.809298 6.726548 4.255083 5.528298 4.779185 5.276657 6.339851 5.688776 6.406720 4.762279 2.579514 3.154927 2.525621 3.094924 0.000000 8.591127 4.263544 2.798915 2.182988 1.110620 5.193466 2.180583 5.137612 2.817395 6.607273 4.256150 5.923721 5.644804 5.283167 6.997034 6.756201 7.361866 4.433081 3.103516 2.573940 3.096330 2.545190 1.776368 0.000000 6.401557 2.189004 2.824098 4.303414 5.312481 1.109188 6.742931 2.814689 7.866338 2.180605 9.262519 4.097345 2.882815 10.428437 5.096716 4.168876 5.120782 3.084780 2.662084 3.040008 4.569559 4.799132 5.235477 5.417000 0.000000 7.595909 2.177742 2.707721 4.120285 5.112280 1.108930 6.509516 3.500901 7.635202 2.180122 9.009323 4.550875 4.157503 10.181196 5.825003 5.515121 6.224467 2.509880 3.106917 2.366007 4.721448 4.269978 5.348527 4.934235 1.774195 0.000000 8.511771 5.303156 4.244884 2.812747 2.179936 6.639768 1.110447 5.767140 2.179939 7.800130 2.806831 5.987942 6.473316 4.248412 6.844405 7.273953 7.440471 5.125685 4.781081 4.422104 3.151471 2.574832 3.095602 2.532605 7.064497 6.596534 0.000000 7.399478 5.298593 4.249984 2.801546 2.179328 6.707980 1.110239 5.346876 2.179896 7.892719 2.813897 5.583860 5.725541 4.251224 6.157492 6.285637 6.485258 5.402715 4.455221 4.779964 2.581280 3.109250 2.538142 3.095529 6.920654 6.906254 1.775822 0.000000 10.173545 6.709017 5.277284 4.257278 2.811546 7.757549 2.181510 7.347068 1.110472 9.151442 2.179869 7.926326 7.747398 2.804751 8.796959 8.631308 9.120547 6.798436 5.440899 5.162102 4.790954 4.454448 3.126685 2.588291 7.937850 7.519992 2.539938 3.096557 0.000000 9.263448 6.710841 5.288435 4.253988 2.817697 7.823250 2.180868 7.025943 1.110321 9.236623 2.179844 7.627018 7.139564 2.802339 8.274034 7.820210 8.360930 7.013520 5.165785 5.480003 4.438855 4.785158 2.586366 3.149792 7.818599 7.801108 3.096150 2.533034 1.775928 0.000000 7.310402 3.556307 4.753631 6.095717 7.319097 2.198495 8.646902 4.115500 9.896270 1.105570 11.214663 4.834870 4.570084 12.469175 5.797899 5.572865 6.117266 3.799089 4.990580 4.768263 6.370453 6.204624 7.481127 7.324678 2.523894 2.519788 8.718451 8.842570 9.903876 10.020423 0.000000 6.930894 2.863163 4.256522 5.291990 6.669901 2.197822 7.808571 3.487044 9.176572 1.106872 10.358977 3.827385 4.446347 11.709787 4.955750 5.448545 5.662456 2.600389 4.846557 4.344563 5.546161 5.127907 7.063410 6.731537 3.107662 2.546690 7.695106 7.977374 9.227302 9.468988 1.787298 0.000000 5.590055 2.874488 4.334406 5.440085 6.828637 2.197842 8.009047 2.796249 9.374371 1.104676 10.585057 3.275805 3.279721 11.930290 4.072960 4.073020 4.415113 3.165114 4.574371 4.749545 5.420499 5.582535 6.980497 7.097864 2.546628 3.106392 8.106102 7.993886 9.576098 9.486711 1.788012 1.785687 0.000000 10.434315 7.841516 6.678984 5.278738 4.249613 9.154030 2.809270 8.211494 2.178195 10.362793 1.109385 8.375936 8.758768 2.182084 9.049084 9.405607 9.540896 7.702029 7.032588 6.790683 5.470754 5.151225 4.784668 4.439914 9.493381 9.065657 2.576460 3.138563 2.532482 3.093546 11.264054 10.268694 10.654414 0.000000 9.546357 7.840448 6.685709 5.273484 4.252023 9.207514 2.806331 7.922671 2.178029 10.435459 1.109332 8.089860 8.223792 2.182041 8.538200 8.665010 8.814721 7.889434 6.820488 7.033547 5.162320 5.436514 4.449679 4.787810 9.392076 9.298087 3.122779 2.581065 3.093481 2.534417 11.364251 10.483423 10.571403 1.774548 0.000000 4.645302 2.770804 3.865076 3.848381 5.366044 3.886060 5.946131 2.174108 7.482964 3.881623 8.318474 1.096813 3.425251 9.820619 2.170052 3.914784 3.431440 2.343085 4.534757 4.622312 3.447293 3.594342 5.851549 5.947984 4.574469 4.616905 5.794696 5.681635 7.917607 7.835637 4.974334 3.624501 3.574385 8.209745 8.126937 0.000000 4.564355 2.778505 3.053363 3.975232 4.895316 3.028047 6.104552 2.184021 7.214613 3.888180 8.489090 3.426832 1.096836 9.664149 3.914158 2.160219 3.425155 3.837529 2.425083 3.896800 3.688339 4.788246 4.523015 5.444646 2.407095 3.902328 6.664748 5.929576 7.596625 6.967765 4.508046 4.724734 3.583368 8.896875 8.364655 4.340055 0.000000 12.132191 9.260133 7.856757 6.725643 5.318507 10.363200 4.284859 9.772004 2.843455 11.742678 2.198096 10.219173 10.108922 1.106598 10.940898 10.834382 11.231296 9.307295 7.968669 7.779853 7.076409 6.848006 5.492577 5.206243 10.523854 10.136206 4.474841 4.816207 2.618029 3.162929 12.515732 11.787968 12.128304 2.548755 3.108422 10.188416 9.991543 0.000000 12.056821 9.961623 8.668759 7.359799 6.101002 11.218408 4.781362 10.241844 3.540923 12.526458 2.205198 10.498058 10.550466 1.105726 11.031768 11.080326 11.311784 9.979047 8.787675 8.785089 7.467480 7.454725 6.267987 6.270983 11.394659 11.135272 4.935492 4.941232 3.820913 3.819676 13.388882 12.548967 12.784900 2.530493 2.531262 10.473928 10.568756 1.787494 0.000000 11.373022 9.260137 7.863603 6.722323 5.321523 10.411875 4.283554 9.529829 2.844337 11.808229 2.197994 9.985034 9.647069 1.106527 10.519942 10.194741 10.617891 9.464659 7.782231 7.995237 6.839912 7.067032 5.202873 5.508999 10.433244 10.347087 4.812478 4.471060 3.168284 2.616515 12.607634 11.977483 12.055889 3.108349 2.547733 10.121730 9.518843 1.785533 1.787368 0.000000 2.749289 4.751613 5.722367 5.558423 6.912143 5.738323 7.263044 3.461263 8.729393 5.559121 9.372941 2.182720 3.915689 10.858385 1.098282 3.448525 2.186383 4.696748 6.045586 6.684647 4.740375 5.561213 7.157111 7.736980 6.093762 6.683040 7.280746 6.646796 9.401554 8.918369 6.544840 5.538267 4.810000 9.387916 8.900245 2.497647 5.012438 11.434981 11.401323 11.035736 0.000000 2.596165 4.760343 5.213813 5.651875 6.558677 5.200031 7.398063 3.469002 8.505408 5.566767 9.529175 3.912152 2.189742 10.721685 3.433752 1.094280 2.166079 5.598814 4.680767 6.211187 4.921948 6.403230 6.123626 7.363155 4.694284 6.216235 7.995719 6.863567 9.138590 8.170805 6.200896 6.316888 4.817946 9.999228 9.121383 5.008871 2.507401 11.265235 11.492842 10.489692 4.341895 0.000000 0.989242 6.244924 7.049114 6.969525 8.119136 7.054333 8.471937 4.731326 9.778151 6.930963 10.401526 3.944541 4.420937 11.773134 2.542815 3.244992 1.987049 6.532960 7.015344 8.110941 6.004381 7.276439 8.061277 9.057877 7.057460 8.111328 8.742729 7.693039 10.573309 9.722485 7.767246 7.211835 5.997022 10.625271 9.775887 4.663006 5.370665 12.469704 12.302928 11.749959 2.388534 3.567624 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5849650 0.1605420 0.1344398</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= 214 214 214 215 215 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 11935 NPrTT= 59088 LenC2= 10127 LenP2D= 31809.</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= 222 RedAO= T EigKep= 6.44D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 214 214 214 214 214 MxSgAt= 43 MxSgA2= 43.</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">-699.109708955786</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.252183132766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142474176981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.539970213771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.287787081005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.543010556734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003040342963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.558963002217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015952445483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.559411375754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000448373537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.559436006199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024630445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.559441545354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005539155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.559553352224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111806871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.559553284842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000067383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.559553619427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000334585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.559553728258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.559553736411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.559553736749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.559553736822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.559553736780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000042</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">-699.559553737</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">6.963573811683e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.954284603265e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.393921484290e+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">Keep J ints in memory in canonical form, NReq=312081705.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169152 IEndB=      169152 NGot=   939524096 MDV=   632987064</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987064 LenY=   632937339</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">1.32578830e-02 4.33318561e-02 6.10182204e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 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">-0.010708863 -0.022824183 -0.003135183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002756449 0.008812502 -0.002009779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000033099 0.000110319 0.004746492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000283665 0.000824166 -0.005840336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001899571 -0.003776932 0.004922853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001235368 0.004043104 0.000193357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001440776 0.003607262 -0.004953528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004562814 0.009389204 0.007010884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000332655 -0.004239382 0.004570422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006366336 0.000855792 -0.001974415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001089146 -0.000061903 -0.000431657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000420786 0.000981034 0.004861387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002147431 0.004830691 -0.004504465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004844391 -0.003469856 0.001707147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000436244 0.001033668 -0.001082083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000091144 0.000205334 -0.000498485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000222296 -0.000705729 -0.003621956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000848972 -0.001644211 -0.005690335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000660471 -0.001408180 -0.001518164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000510963 0.001510813 0.001124273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000766763 0.000294514 -0.001020672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000609561 0.001932049 0.001813667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000637718 -0.001419886 -0.001341123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000739500 0.001817041 0.001202622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000212048 -0.001459932 -0.000924099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001183357 0.000536365 0.000539267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000594798 0.001474971 0.001479611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000469976 -0.001284686 -0.001286570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000639884 0.001768915 0.001371322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000594162 -0.001513790 -0.001502545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004240531 0.005021071 -0.002403823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002175477 0.001980259 0.006797104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002034849 -0.004174485 -0.000311460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000471437 0.001208558 0.000829510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001115855 -0.000536185 -0.000812460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001306555 0.002758339 0.003252273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001035383 0.001953694 -0.003443606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001928524 0.006617549 0.000855208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005234026 -0.004259216 0.002579939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001092420 -0.001575050 -0.006584250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002728493 -0.005518717 0.006864187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001349642 -0.002901206 -0.003097673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000437706 -0.000793686 0.001267140</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.022824183</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.003705477</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">-699.565628721466</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.565667145493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038424027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.565667233744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.565667274968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.565667298985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.565667300404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.565667300458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.565667300486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-699.565667300</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.957026277850e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.920331557104e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.377300184177e+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">Keep J ints in memory in canonical form, NReq=312081705.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169152 IEndB=      169152 NGot=   939524096 MDV=   632987064</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987064 LenY=   632937339</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="222">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="222">-18.789303 -9.963846 -9.906702 -9.903413 -9.902849 -9.901557 -9.900330 -9.899097 -9.887698 -9.884828 -9.883505 -9.880980 -9.880614 -9.880442 -9.879823 -9.875611 -9.874505 -0.965940 -0.775974 -0.732260 -0.716925 -0.690063 -0.675660 -0.664640 -0.653376 -0.615328 -0.577099 -0.563293 -0.540357 -0.531926 -0.507572 -0.504756 -0.502047 -0.489315 -0.431815 -0.417652 -0.416775 -0.398727 -0.392359 -0.384450 -0.374627 -0.373255 -0.369473 -0.360430 -0.359788 -0.349839 -0.339627 -0.332457 -0.329089 -0.320756 -0.308786 -0.306839 -0.295879 -0.293024 -0.287285 -0.284900 -0.277480 -0.275764 -0.273659 -0.269565 -0.268775 -0.266377 -0.250002 -0.224719 -0.188804 -0.037218 -0.021186 0.034401 0.084055 0.089313 0.093934 0.095952 0.099251 0.101310 0.104126 0.110716 0.121294 0.132767 0.138075 0.144821 0.150310 0.151634 0.156301 0.158138 0.161484 0.162528 0.168407 0.173927 0.179535 0.181496 0.184503 0.185574 0.191518 0.199117 0.200491 0.203884 0.204509 0.208492 0.216169 0.221295 0.223177 0.229633 0.230685 0.243007 0.247453 0.257521 0.263453 0.271255 0.279560 0.284180 0.289730 0.294712 0.302426 0.308643 0.311689 0.314838 0.318000 0.320958 0.333517 0.340567 0.343397 0.352700 0.356658 0.360451 0.364470 0.369139 0.385482 0.389671 0.394169 0.405448 0.411696 0.416786 0.425303 0.428002 0.442968 0.455858 0.457509 0.469661 0.481101 0.485302 0.496204 0.501401 0.506942 0.512558 0.519405 0.535975 0.547467 0.552827 0.563769 0.573078 0.581672 0.602227 0.620008 0.631404 0.656866 0.702523 0.706807 0.712681 0.732285 0.744747 0.773878 0.842708 0.851488 0.862077 0.891647 0.901128 0.913658 0.914873 0.954923 0.957316 0.965501 0.983829 0.992115 0.994841 1.008859 1.024757 1.028344 1.044355 1.052675 1.056905 1.069558 1.087611 1.087830 1.099249 1.118700 1.122774 1.134444 1.141014 1.161217 1.179294 1.182001 1.190024 1.193614 1.203496 1.218214 1.221191 1.279113 1.296851 1.329632 1.368597 1.391056 1.455005 1.490659 1.576077 1.725114 22.314824 22.494276 22.531982 22.566827 22.581905 22.588498 22.616373 22.637235 22.652420 22.666420 22.673818 22.690209 22.700863 22.711115 22.716939 22.787084 41.522632</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="222">29.117023 15.957422 15.954856 15.954996 15.955196 15.954742 15.954588 15.957910 15.958214 15.957505 15.958936 15.958242 15.958624 15.957707 15.957697 15.957735 15.957383 2.582154 1.499218 1.382087 1.344306 1.362945 1.598744 1.588897 1.447909 1.455230 1.494136 1.442144 1.546263 1.436273 1.219664 1.322286 1.349019 1.356800 1.094693 1.321655 0.985909 1.156540 0.953163 0.999479 1.220022 1.064267 1.139880 1.047086 1.136022 1.318925 1.288571 1.227047 1.141033 1.637109 1.173276 1.190517 1.355563 1.645041 1.201291 1.101224 1.470193 1.251479 1.184901 1.091061 1.244704 1.031728 1.541836 1.131679 1.648569 1.360274 1.641092 1.468879 1.234001 0.989086 0.927072 1.155839 1.120590 1.585388 1.029408 1.056522 1.166358 1.029315 1.274282 1.202185 1.130202 1.346872 1.168570 1.358018 1.132684 1.094784 1.290217 1.227314 1.178819 1.047996 1.271599 1.138646 1.116935 1.260426 1.096367 1.187062 1.119651 1.138876 1.161593 1.210678 1.256291 1.345343 1.542857 1.558798 1.316416 1.396861 1.315658 1.413332 1.379723 1.437978 1.455677 1.279484 1.255182 1.589255 1.198536 1.281600 1.355909 1.678630 1.413230 1.528627 1.367095 1.618458 1.706773 1.713758 1.828246 1.598310 1.867832 1.679772 1.706146 1.909272 2.061674 1.964344 2.040577 2.008569 2.299497 1.882367 2.370798 1.902519 1.904986 2.261584 2.115752 1.941973 2.640841 2.078693 2.244055 2.013372 1.923364 1.694445 1.470202 1.855924 1.910513 1.974901 2.615562 3.192440 2.248937 2.199985 2.511122 2.324858 2.244157 2.241129 2.412668 2.601371 2.577460 3.061854 2.737432 2.956987 3.093645 2.809608 2.968662 3.036340 3.050887 2.903648 2.667191 3.039539 3.046802 2.820339 2.876949 2.993379 2.963112 2.874676 2.717930 2.589220 2.587171 2.695754 2.594335 2.779280 2.664646 2.629193 2.592056 2.631643 2.563104 2.580110 2.603250 2.623301 2.620055 2.635460 2.797009 2.699846 2.713063 2.763069 2.784804 2.780941 2.948001 2.919195 5.067375 57.407559 57.416529 57.411805 57.412169 57.409265 57.412634 57.410105 57.399612 57.395188 57.386612 57.386580 57.381245 57.380622 57.376489 57.392470 57.384095 105.845515</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.957026277850D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2524.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Oct  2 22:58:29 2017</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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O 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="43">-0.431252 -0.188538 -0.455159 -0.383685 -0.387893 -0.406369 -0.385772 0.539529 -0.361054 -0.720002 -0.360365 -0.434882 -0.375312 -0.710480 -0.420670 -0.391953 0.295823 0.194487 0.201453 0.198219 0.221880 0.190254 0.197930 0.194248 0.200969 0.199758 0.193814 0.198203 0.191146 0.192440 0.216446 0.208152 0.237767 0.196110 0.197273 0.237957 0.235990 0.212767 0.217543 0.213299 0.224953 0.253366 0.351611</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="60">-9.90156 -9.90033 -9.89910 -9.88770 -9.88483 -9.88351 -9.88098 -9.88061 -9.88044 -9.87982 -9.87561 -9.87451 -0.96594 -0.77597 -0.73226 -0.71693 -0.69006 -0.67566 -0.66464 -0.65338 -0.61533 -0.57710 -0.56329 -0.54036 -0.53193 -0.50757 -0.50476 -0.50205 -0.48932 -0.43182 -0.41765 -0.41678 -0.39873 -0.39236 -0.38445 -0.37463 -0.37326 -0.36947 -0.36043 -0.35979 -0.34984 -0.33963 -0.33246 -0.32909 -0.32076 -0.30879 -0.30684 -0.29588 -0.29302 -0.28729 -0.28490 -0.27748 -0.27576 -0.27366 -0.26957 -0.26878 -0.26638 -0.25000 -0.22472 -0.18880</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="157">-0.03722 -0.02119 0.03440 0.08405 0.08931 0.09393 0.09595 0.09925 0.10131 0.10413 0.11072 0.12129 0.13277 0.13807 0.14482 0.15031 0.15163 0.15630 0.15814 0.16148 0.16253 0.16841 0.17393 0.17954 0.18150 0.18450 0.18557 0.19152 0.19912 0.20049 0.20388 0.20451 0.20849 0.21617 0.22129 0.22318 0.22963 0.23069 0.24301 0.24745 0.25752 0.26345 0.27126 0.27956 0.28418 0.28973 0.29471 0.30243 0.30864 0.31169 0.31484 0.31800 0.32096 0.33352 0.34057 0.34340 0.35270 0.35666 0.36045 0.36447 0.36914 0.38548 0.38967 0.39417 0.40545 0.41170 0.41679 0.42530 0.42800 0.44297 0.45586 0.45751 0.46966 0.48110 0.48530 0.49620 0.50140 0.50694 0.51256 0.51940 0.53597 0.54747 0.55283 0.56377 0.57308 0.58167 0.60223 0.62001 0.63140 0.65687 0.70252 0.70681 0.71268 0.73228 0.74475 0.77388 0.84271 0.85149 0.86208 0.89165 0.90113 0.91366 0.91487 0.95492 0.95732 0.96550 0.98383 0.99211 0.99484 1.00886 1.02476 1.02834 1.04435 1.05267 1.05690 1.06956 1.08761 1.08783 1.09925 1.11870 1.12277 1.13444 1.14101 1.16122 1.17929 1.18200 1.19002 1.19361 1.20350 1.21821 1.22119 1.27911 1.29685 1.32963 1.36860 1.39106 1.45501 1.49066 1.57608 1.72511 22.31482 22.49428 22.53198 22.56683 22.58190 22.58850 22.61637 22.63724 22.65242 22.66642 22.67382 22.69021 22.70086 22.71111 22.71694 22.78708 41.52263</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="222">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="222">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="222">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="222">1.13231 0.85944 0.94849 0.89956 1.25979 1.05852 1.13465 0.48491 0.30966 0.34960 1.17433 0.81401 0.72025 0.62961 0.86116 0.85419 0.90454 0.03140 0.02753 0.17757 1.17432 0.81414 0.72262 0.64905 0.85741 0.89887 0.89182 0.07033 0.17801 0.17310 1.17430 0.81419 0.72243 0.62488 0.86375 0.90384 0.88820 0.05778 0.17524 0.15638 1.17431 0.81421 0.72330 0.62032 0.86444 0.89556 0.89111 0.06246 0.16121 0.16900 1.17432 0.81421 0.72363 0.63380 0.86831 0.88287 0.89535 0.08039 0.15616 0.16665 1.17431 0.81422 0.72380 0.61852 0.86477 0.89667 0.88985 0.06057 0.16841 0.16500 1.17439 0.81398 0.75205 0.41530 0.79698 0.88005 0.90641 0.14863 -0.08176 -0.33670 1.17432 0.81423 0.72490 0.61165 0.86387 0.89549 0.88977 0.05928 0.15943 0.16139 1.17425 0.81434 0.72366 0.69080 0.87792 0.92312 0.90216 0.16023 0.23365 0.20495 1.17431 0.81428 0.72450 0.60687 0.85830 0.89823 0.89198 0.05472 0.17135 0.16211 1.17441 0.81403 0.75304 0.54704 0.79069 0.88363 0.93357 0.22339 0.13482 0.17874 1.17438 0.81402 0.75056 0.54734 0.79036 0.89094 0.93212 0.21739 0.12319 0.14054 1.17427 0.81436 0.72499 0.68404 0.87729 0.91549 0.90551 0.15772 0.23111 0.21222 1.17433 0.81415 0.74350 0.53366 0.82922 0.90035 0.90384 0.25316 0.16203 0.07228 1.17434 0.81410 0.74811 0.55103 0.81144 0.89359 0.92390 0.21865 0.09957 0.13318 1.17448 0.81405 0.77506 0.32738 0.79814 0.76639 0.95957 0.15991 0.02157 -0.07128 0.51657 0.29055 0.51440 0.28863 0.51395 0.29428 0.51320 0.26879 0.51355 0.30273 0.51370 0.29359 0.51382 0.29777 0.51494 0.28847 0.51460 0.28735 0.51377 0.29801 0.51353 0.29379 0.51357 0.29956 0.51355 0.29796 0.51130 0.27620 0.51086 0.28449 0.51008 0.25521 0.51423 0.29152 0.51416 0.29047 0.51653 0.25177 0.51681 0.25347 0.51097 0.27973 0.51145 0.27394 0.51096 0.27908 0.51361 0.27049 0.51178 0.24153 0.48553 0.16304</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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O 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="43">-0.436938 -0.194591 -0.429669 -0.380986 -0.375910 -0.395679 -0.376107 0.530687 -0.354338 -0.705074 -0.356647 -0.433369 -0.380845 -0.696990 -0.386499 -0.367908 0.274737 0.192872 0.196966 0.191765 0.218010 0.183719 0.192710 0.188408 0.196592 0.198052 0.188216 0.192678 0.186867 0.188486 0.212506 0.204645 0.234705 0.194250 0.195375 0.231700 0.229720 0.209297 0.214617 0.209963 0.215897 0.246691 0.351423</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">7.94998618e-02 1.10662933e-01 6.22357129e-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">0.2021 0.2813 1.5819</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6193</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.6199 -103.0404 -101.5996</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.8924 -5.7549 -6.4126</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.1999 2.3795 3.8203 2.8924 -5.7549 -6.4126</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-51.7718 -33.0815 -0.3484 -33.4491 -18.6652 29.1733 -31.6383 -11.5615 28.9295 30.7296</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8865.2716 -1992.0287 -459.5623 169.8011 -60.4987 179.4254 -121.1679 1.1583 -3.3548 -1691.3781 -1486.3563 -421.2247 -117.9742 -107.1322 49.2110</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">-699.5656673</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.368E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.475E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.6094645,1.7691342,2.8403303,2.1504615,-4.2786361,-4.7676092</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H26O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0794999 0.1106629 0.6223571</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="-3.77887199"
                        y3="-3.43927577"
                        z3="-0.35671405">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000019772 -0.000029452 -0.000015016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003000 0.000001005 -0.000012829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001993 -0.000006258 0.000002378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000005747 -0.000002290 0.000003351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000003821 0.000001407 -0.000003316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000012393 -0.000002203 -0.000015825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000004838 -0.000000035 0.000002330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002609 0.000008755 0.000012308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004480 0.000000112 -0.000004024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000014559 0.000001776 0.000013172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000010009 -0.000001769 0.000008653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000981 -0.000005443 -0.000011563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003083 -0.000005469 0.000000671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000019682 -0.000004605 -0.000006460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002204 0.000000762 -0.000008643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000433 -0.000004481 0.000012920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000024001 0.000043258 0.000004341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000297 0.000002970 0.000004750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001974 -0.000000992 -0.000001527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002919 -0.000000979 -0.000000762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002846 0.000003365 0.000000825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001099 0.000000510 -0.000002094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000496 -0.000000123 0.000000487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001373 -0.000001648 -0.000000879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001270 0.000001911 0.000000804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000159 -0.000004730 0.000002311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000918 -0.000000463 -0.000001540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000825 0.000001778 0.000001124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001034 -0.000001745 -0.000000561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000312 -0.000001160 0.000001845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000924 -0.000003445 -0.000004117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002542 0.000005546 -0.000006546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005941 0.000000907 -0.000001599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000852 0.000001092 -0.000002384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001402 0.000001818 -0.000000269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000540 0.000000086 0.000001265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000925 -0.000003773 0.000000027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000004196 -0.000002024 -0.000000619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000003485 0.000001534 0.000000263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000002946 0.000000454 0.000003894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000001082 0.000005008 0.000004912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000001577 0.000002302 0.000000076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000001236 -0.000003267 0.000017865</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.25358438"
                        y3="1.73309585"
                        z3="0.27552618"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.16946522"
                        y3="1.75478484"
                        z3="-0.35835349"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.17917376"
                        y3="0.80863811"
                        z3="0.32743672"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.57975893"
                        y3="0.84112604"
                        z3="-0.32469751"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.13246133"
                        y3="2.87552925"
                        z3="-0.31597212"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.59995575"
                        y3="-0.08225019"
                        z3="0.37865139"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.92143764"
                        y3="0.36310735"
                        z3="0.1323039"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.99838158"
                        y3="-0.06718948"
                        z3="-0.27874446"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.50472099"
                        y3="3.02829997"
                        z3="0.37329781"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.01916012"
                        y3="-0.98385486"
                        z3="0.43364572"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.25893969"
                        y3="-0.41382546"
                        z3="1.26682512"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.22582823"
                        y3="-0.17492578"
                        z3="-1.14849269"/>
                  <atom elementType="C"
                        id="a14"
                        x3="7.41278212"
                        y3="-0.96733847"
                        z3="-0.2309912"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.87587437"
                        y3="-1.68026039"
                        z3="1.14264249"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.84014504"
                        y3="-1.43348347"
                        z3="-1.29513974"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.1659443"
                        y3="-2.18845822"
                        z3="-0.14454322"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.13533924"
                        y3="1.93793036"
                        z3="1.36155435"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.0941881"
                        y3="1.4939094"
                        z3="-1.43463916"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.5579396"
                        y3="2.79382467"
                        z3="-0.31667165"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.78850709"
                        y3="-0.22828175"
                        z3="0.30476348"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.26856727"
                        y3="1.08547242"
                        z3="1.39949807"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.49253756"
                        y3="0.54525979"
                        z3="-1.39131257"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.96522038"
                        y3="1.88270586"
                        z3="-0.3220643"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.28062056"
                        y3="2.69632912"
                        z3="-1.40051554"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.56892725"
                        y3="3.82699576"
                        z3="-0.23310275"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.69284551"
                        y3="0.21903976"
                        z3="1.44339967"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.20906874"
                        y3="-1.1213905"
                        z3="0.38379997"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.38803228"
                        y3="0.9725986"
                        z3="-0.29147123"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.90826938"
                        y3="-0.37723994"
                        z3="-1.341082"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.08327467"
                        y3="3.85918603"
                        z3="-0.07076168"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.38467605"
                        y3="3.23951028"
                        z3="1.45317974"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.10387194"
                        y3="2.10530419"
                        z3="0.27631433"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.10993876"
                        y3="-0.67158695"
                        z3="1.49429741"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.62721845"
                        y3="-2.0215336"
                        z3="0.44852144"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.03763465"
                        y3="-0.02515776"
                        z3="2.26830369"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.97974766"
                        y3="0.39830823"
                        z3="-2.05065456"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.83887273"
                        y3="0.05393802"
                        z3="-0.23213096"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.12336167"
                        y3="-1.62939381"
                        z3="0.29758173"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.35378874"
                        y3="-1.30578261"
                        z3="-1.2828355"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.12624684"
                        y3="-2.26148519"
                        z3="2.0402591"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.0742985"
                        y3="-1.84574781"
                        z3="-2.28137449"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.96909042"
                        y3="-3.88582993"
                        z3="0.50526353"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.17059999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H26O/c1-3-5-6-7-8-9-14(4-2)15-10-12-16(17)13-11-15/h10-14,17H,3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,6,9,7,5,4,3,12,13,15,16,2,8,17,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3/rA:43OCCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2;s7;s6;s9;s8;s8;s11;s12;s13;s1s15s16;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000140225</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-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">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H26O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.77887"
                        y3="-3.43928"
                        z3="-0.35671"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.25358"
                        y3="1.7331"
                        z3="0.27553"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.16947"
                        y3="1.75479"
                        z3="-0.35835"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.17917"
                        y3="0.80864"
                        z3="0.32744"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.57976"
                        y3="0.84113"
                        z3="-0.3247"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.13246"
                        y3="2.87553"
                        z3="-0.31597"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.59996"
                        y3="-0.08225"
                        z3="0.37865"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.92144"
                        y3="0.36311"
                        z3="0.1323"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.99838"
                        y3="-0.06719"
                        z3="-0.27874"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.50472"
                        y3="3.0283"
                        z3="0.3733"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.01916"
                        y3="-0.98386"
                        z3="0.43365"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.25894"
                        y3="-0.41383"
                        z3="1.26683"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.22583"
                        y3="-0.17493"
                        z3="-1.14849"/>
                  <atom elementType="C"
                        id="a14"
                        x3="7.41278"
                        y3="-0.96734"
                        z3="-0.23099"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.87587"
                        y3="-1.68026"
                        z3="1.14264"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.84015"
                        y3="-1.43348"
                        z3="-1.29514"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.16594"
                        y3="-2.18846"
                        z3="-0.14454"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.13534"
                        y3="1.93793"
                        z3="1.36155"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.09419"
                        y3="1.49391"
                        z3="-1.43464"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.55794"
                        y3="2.79383"
                        z3="-0.31667"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.78851"
                        y3="-0.22828"
                        z3="0.30476"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.26857"
                        y3="1.08547"
                        z3="1.3995"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.49254"
                        y3="0.54526"
                        z3="-1.39131"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.96522"
                        y3="1.88271"
                        z3="-0.32206"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.28062"
                        y3="2.69633"
                        z3="-1.40052"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.56893"
                        y3="3.8270"
                        z3="-0.2331"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.69285"
                        y3="0.21904"
                        z3="1.4434"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.20907"
                        y3="-1.12139"
                        z3="0.3838"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.38803"
                        y3="0.9726"
                        z3="-0.29147"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.90827"
                        y3="-0.37724"
                        z3="-1.34108"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.08328"
                        y3="3.85919"
                        z3="-0.07076"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.38468"
                        y3="3.23951"
                        z3="1.45318"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.10387"
                        y3="2.1053"
                        z3="0.27631"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.10994"
                        y3="-0.67159"
                        z3="1.4943"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.62722"
                        y3="-2.02153"
                        z3="0.44852"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.03763"
                        y3="-0.02516"
                        z3="2.2683"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.97975"
                        y3="0.39831"
                        z3="-2.05065"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.83887"
                        y3="0.05394"
                        z3="-0.23213"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.12336"
                        y3="-1.62939"
                        z3="0.29758"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.35379"
                        y3="-1.30578"
                        z3="-1.28284"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.12625"
                        y3="-2.26148"
                        z3="2.04026"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.0743"
                        y3="-1.84575"
                        z3="-2.28137"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.96909"
                        y3="-3.88583"
                        z3="0.50526"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
               </bondArray>
               <formula concise="C 16 H 26 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.17059999999992</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/C16H26O/c1-3-5-6-7-8-9-14(4-2)15-10-12-16(17)13-11-15/h10-14,17H,3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,6,9,7,5,4,3,12,13,15,16,2,8,17,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3/rA:43OCCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2;s7;s6;s9;s8;s8;s11;s12;s13;s1s15s16;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s16;s1;/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-25222.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=000140225-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000140225</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 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="43">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 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="43">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="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000059 0.000015 0.019694 0.006729</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">-4.468488e-07</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">1147.7630789468</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="-3.778872"
                                 y3="-3.439276"
                                 z3="-0.356714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.253584"
                                 y3="1.733096"
                                 z3="0.275526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.169465"
                                 y3="1.754785"
                                 z3="-0.358353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.179174"
                                 y3="0.808638"
                                 z3="0.327437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.579759"
                                 y3="0.841126"
                                 z3="-0.324698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.132461"
                                 y3="2.875529"
                                 z3="-0.315972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.599956"
                                 y3="-0.08225"
                                 z3="0.378651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.921438"
                                 y3="0.363107"
                                 z3="0.132304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.998382"
                                 y3="-0.067189"
                                 z3="-0.278744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.504721"
                                 y3="3.0283"
                                 z3="0.373298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.01916"
                                 y3="-0.983855"
                                 z3="0.433646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.25894"
                                 y3="-0.413825"
                                 z3="1.266825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.225828"
                                 y3="-0.174926"
                                 z3="-1.148493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.412782"
                                 y3="-0.967338"
                                 z3="-0.230991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.875874"
                                 y3="-1.68026"
                                 z3="1.142642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.840145"
                                 y3="-1.433483"
                                 z3="-1.29514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.165944"
                                 y3="-2.188458"
                                 z3="-0.144543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.135339"
                                 y3="1.93793"
                                 z3="1.361554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.094188"
                                 y3="1.493909"
                                 z3="-1.434639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.55794"
                                 y3="2.793825"
                                 z3="-0.316672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.788507"
                                 y3="-0.228282"
                                 z3="0.304763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.268567"
                                 y3="1.085472"
                                 z3="1.399498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.492538"
                                 y3="0.54526"
                                 z3="-1.391313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.96522"
                                 y3="1.882706"
                                 z3="-0.322064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.280621"
                                 y3="2.696329"
                                 z3="-1.400516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.568927"
                                 y3="3.826996"
                                 z3="-0.233103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.692846"
                                 y3="0.21904"
                                 z3="1.4434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.209069"
                                 y3="-1.12139"
                                 z3="0.3838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.388032"
                                 y3="0.972599"
                                 z3="-0.291471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.908269"
                                 y3="-0.37724"
                                 z3="-1.341082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.083275"
                                 y3="3.859186"
                                 z3="-0.070762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.384676"
                                 y3="3.23951"
                                 z3="1.45318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.103872"
                                 y3="2.105304"
                                 z3="0.276314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.109939"
                                 y3="-0.671587"
                                 z3="1.494297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.627218"
                                 y3="-2.021534"
                                 z3="0.448521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.037635"
                                 y3="-0.025158"
                                 z3="2.268304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.979748"
                                 y3="0.398308"
                                 z3="-2.050655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.838873"
                                 y3="0.053938"
                                 z3="-0.232131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.123362"
                                 y3="-1.629394"
                                 z3="0.297582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.353789"
                                 y3="-1.305783"
                                 z3="-1.282835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.126247"
                                 y3="-2.261485"
                                 z3="2.040259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.074298"
                                 y3="-1.845748"
                                 z3="-2.281374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.96909"
                                 y3="-3.88583"
                                 z3="0.505264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 26 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17059999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H26O/c1-3-5-6-7-8-9-14(4-2)15-10-12-16(17)13-11-15/h10-14,17H,3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,6,9,7,5,4,3,12,13,15,16,2,8,17,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3/rA:43OCCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2;s7;s6;s9;s8;s8;s11;s12;s13;s1s15s16;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 5.790530 0.000000 6.524388 1.557993 0.000000 6.564682 2.603004 1.544349 0.000000 7.665185 3.981256 2.577872 1.545307 0.000000 6.526032 1.558027 2.560611 3.956380 5.132630 0.000000 8.139870 5.182950 3.960573 2.580017 1.545356 6.487801 0.000000 4.259967 1.530820 2.559177 3.138530 4.549519 2.560810 5.544801 0.000000 9.403044 6.529573 5.161818 3.964956 2.583967 7.714266 1.545312 6.945360 0.000000 6.514416 2.598986 3.956867 5.183423 6.503217 1.543221 7.755771 3.109360 9.072484 0.000000 10.131890 7.765284 6.507407 5.162342 3.966752 9.050177 2.582337 8.059666 1.545886 10.334667 0.000000 3.754920 2.569569 3.638849 3.767956 5.246032 3.652546 5.935104 1.415863 7.428167 3.768101 8.339428 0.000000 3.700654 2.571699 3.175773 3.839246 4.980428 3.163398 6.023331 1.422172 7.277175 3.769890 8.434296 2.427330 0.000000 11.462085 9.091469 7.738980 6.505675 5.161147 10.290117 3.961400 9.435557 2.577184 11.641399 1.544085 9.802655 9.714552 0.000000 2.481453 3.877462 4.829763 4.827275 6.186631 4.841016 6.713694 2.471251 8.162490 4.812263 8.950379 1.414173 2.817426 10.404401 0.000000 2.405215 3.874454 4.483344 4.880040 5.957429 4.475173 6.789868 2.471711 8.021367 4.809663 9.037597 2.818008 1.408139 10.318538 2.450501 0.000000 1.408986 4.383168 5.169123 5.299566 6.497995 5.171213 7.105438 2.852354 8.436469 5.253332 9.281784 2.442118 2.438451 10.649322 1.413949 1.414216 0.000000 6.233382 1.111484 2.166595 2.775188 4.224734 2.165049 5.241206 2.146876 6.658349 2.789180 7.783617 2.608104 3.457407 9.167724 4.021030 4.618529 4.839294 0.000000 6.363869 2.190517 1.110007 2.179840 2.799314 2.849255 4.250024 2.792270 5.274869 4.309888 6.688430 4.058888 2.872171 7.814622 5.053612 4.147215 5.084549 3.086679 0.000000 7.593490 2.181161 1.110069 2.177562 2.810845 2.691641 4.243718 3.501041 5.282458 4.127499 6.682722 4.553163 4.153886 7.819370 5.825643 5.511308 6.222546 2.533020 1.776147 0.000000 5.622187 2.831606 2.180709 1.108304 2.179091 4.307088 2.816208 2.779080 4.253173 5.389047 5.286514 3.201081 3.346792 6.686872 4.029636 4.144794 4.436423 3.083904 2.544315 3.093941 0.000000 7.002447 2.836190 2.178542 1.110830 2.179858 4.208816 2.800192 3.507666 4.249311 5.254707 5.270969 3.835205 4.504626 6.680112 4.989152 5.521569 5.724296 2.550860 3.094886 2.523628 1.776190 0.000000 7.501833 4.268810 2.815426 2.179081 1.110321 5.289341 2.180118 4.673090 2.809298 6.726549 4.255083 5.528299 4.779185 5.276656 6.339851 5.688777 6.406721 4.762279 2.579514 3.154927 2.525621 3.094925 0.000000 8.591127 4.263544 2.798915 2.182987 1.110620 5.193466 2.180583 5.137612 2.817395 6.607273 4.256151 5.923721 5.644804 5.283167 6.997033 6.756201 7.361865 4.433081 3.103516 2.573939 3.096330 2.545189 1.776368 0.000000 6.401557 2.189004 2.824098 4.303415 5.312481 1.109189 6.742931 2.814689 7.866339 2.180606 9.262520 4.097345 2.882815 10.428437 5.096716 4.168875 5.120782 3.084780 2.662085 3.040009 4.569559 4.799133 5.235478 5.417000 0.000000 7.595910 2.177742 2.707721 4.120285 5.112280 1.108931 6.509516 3.500902 7.635202 2.180123 9.009323 4.550875 4.157504 10.181195 5.825002 5.515121 6.224467 2.509880 3.106917 2.366007 4.721448 4.269978 5.348527 4.934234 1.774195 0.000000 8.511772 5.303156 4.244884 2.812747 2.179937 6.639768 1.110448 5.767141 2.179938 7.800130 2.806830 5.987942 6.473316 4.248412 6.844405 7.273954 7.440471 5.125686 4.781081 4.422104 3.151472 2.574832 3.095603 2.532605 7.064498 6.596534 0.000000 7.399478 5.298593 4.249984 2.801546 2.179328 6.707979 1.110239 5.346876 2.179896 7.892719 2.813896 5.583861 5.725541 4.251224 6.157492 6.285637 6.485258 5.402714 4.455221 4.779964 2.581281 3.109249 2.538142 3.095529 6.920654 6.906254 1.775822 0.000000 10.173545 6.709017 5.277284 4.257278 2.811545 7.757548 2.181510 7.347069 1.110472 9.151441 2.179869 7.926326 7.747397 2.804751 8.796959 8.631308 9.120547 6.798435 5.440899 5.162101 4.790954 4.454448 3.126685 2.588291 7.937850 7.519991 2.539938 3.096556 0.000000 9.263448 6.710840 5.288436 4.253988 2.817696 7.823250 2.180868 7.025943 1.110322 9.236623 2.179844 7.627018 7.139563 2.802339 8.274033 7.820210 8.360929 7.013519 5.165784 5.480003 4.438855 4.785158 2.586365 3.149793 7.818600 7.801108 3.096150 2.533033 1.775928 0.000000 7.310402 3.556308 4.753631 6.095718 7.319098 2.198496 8.646903 4.115500 9.896271 1.105570 11.214663 4.834869 4.570085 12.469175 5.797899 5.572865 6.117266 3.799089 4.990580 4.768264 6.370453 6.204625 7.481128 7.324678 2.523895 2.519789 8.718452 8.842570 9.903876 10.020423 0.000000 6.930894 2.863163 4.256522 5.291990 6.669901 2.197822 7.808571 3.487044 9.176572 1.106872 10.358976 3.827384 4.446347 11.709787 4.955749 5.448545 5.662455 2.600389 4.846557 4.344564 5.546161 5.127907 7.063410 6.731537 3.107662 2.546691 7.695106 7.977374 9.227302 9.468987 1.787299 0.000000 5.590055 2.874488 4.334406 5.440086 6.828637 2.197842 8.009047 2.796249 9.374372 1.104676 10.585057 3.275805 3.279721 11.930289 4.072959 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5.947984 4.574470 4.616905 5.794697 5.681636 7.917607 7.835637 4.974334 3.624500 3.574385 8.209745 8.126937 0.000000 4.564355 2.778505 3.053364 3.975233 4.895316 3.028047 6.104552 2.184021 7.214614 3.888181 8.489090 3.426833 1.096836 9.664150 3.914158 2.160219 3.425154 3.837530 2.425083 3.896801 3.688339 4.788246 4.523015 5.444646 2.407095 3.902329 6.664749 5.929576 7.596626 6.967765 4.508046 4.724734 3.583368 8.896876 8.364655 4.340055 0.000000 12.132191 9.260133 7.856757 6.725643 5.318507 10.363200 4.284859 9.772004 2.843455 11.742679 2.198097 10.219173 10.108922 1.106598 10.940898 10.834382 11.231296 9.307295 7.968669 7.779853 7.076409 6.848007 5.492577 5.206244 10.523854 10.136206 4.474841 4.816207 2.618030 3.162930 12.515733 11.787968 12.128305 2.548755 3.108422 10.188417 9.991543 0.000000 12.056822 9.961623 8.668760 7.359799 6.101003 11.218408 4.781363 10.241845 3.540923 12.526458 2.205198 10.498059 10.550467 1.105727 11.031768 11.080326 11.311784 9.979047 8.787676 8.785089 7.467480 7.454725 6.267987 6.270984 11.394660 11.135272 4.935492 4.941232 3.820914 3.819677 13.388882 12.548967 12.784900 2.530493 2.531263 10.473929 10.568757 1.787494 0.000000 11.373022 9.260137 7.863603 6.722323 5.321523 10.411875 4.283554 9.529829 2.844338 11.808230 2.197994 9.985035 9.647069 1.106527 10.519942 10.194741 10.617891 9.464659 7.782231 7.995237 6.839913 7.067032 5.202873 5.509000 10.433245 10.347087 4.812478 4.471060 3.168285 2.616515 12.607635 11.977483 12.055889 3.108348 2.547732 10.121731 9.518844 1.785533 1.787368 0.000000 2.749289 4.751613 5.722367 5.558423 6.912143 5.738323 7.263044 3.461263 8.729393 5.559121 9.372940 2.182721 3.915689 10.858385 1.098283 3.448526 2.186383 4.696748 6.045585 6.684648 4.740375 5.561213 7.157112 7.736980 6.093762 6.683040 7.280747 6.646796 9.401554 8.918368 6.544840 5.538266 4.810000 9.387917 8.900245 2.497647 5.012438 11.434981 11.401323 11.035736 0.000000 2.596165 4.760343 5.213813 5.651874 6.558676 5.200031 7.398062 3.469001 8.505408 5.566767 9.529175 3.912151 2.189741 10.721685 3.433751 1.094279 2.166078 5.598813 4.680766 6.211187 4.921947 6.403229 6.123626 7.363154 4.694283 6.216235 7.995719 6.863567 9.138590 8.170804 6.200896 6.316888 4.817946 9.999228 9.121382 5.008871 2.507401 11.265234 11.492842 10.489692 4.341894 0.000000 0.989242 6.244924 7.049114 6.969525 8.119136 7.054333 8.471937 4.731326 9.778151 6.930963 10.401525 3.944541 4.420937 11.773134 2.542816 3.244993 1.987049 6.532959 7.015343 8.110941 6.004381 7.276438 8.061278 9.057877 7.057460 8.111329 8.742730 7.693039 10.573308 9.722484 7.767246 7.211834 5.997022 10.625270 9.775886 4.663005 5.370665 12.469704 12.302928 11.749959 2.388533 3.567624 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H26O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.887195"
                                 y3="3.549622"
                                 z3="-0.297327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.453322"
                                 y3="-1.675402"
                                 z3="0.255503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.031494"
                                 y3="-1.712916"
                                 z3="-0.380375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.99548"
                                 y3="-0.795013"
                                 z3="0.318046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.394639"
                                 y3="-0.842656"
                                 z3="-0.336216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.352871"
                                 y3="-2.793247"
                                 z3="-0.351691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.431713"
                                 y3="0.052037"
                                 z3="0.379413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.09694"
                                 y3="-0.291843"
                                 z3="0.13331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.829016"
                                 y3="0.021932"
                                 z3="-0.279849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.726955"
                                 y3="-2.931863"
                                 z3="0.336937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.866561"
                                 y3="0.909774"
                                 z3="0.444721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.419528"
                                 y3="0.474111"
                                 z3="1.279573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.392989"
                                 y3="0.270338"
                                 z3="-1.139043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.259029"
                                 y3="0.878405"
                                 z3="-0.221799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.01405"
                                 y3="1.752962"
                                 z3="1.174828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.985056"
                                 y3="1.541598"
                                 z3="-1.266368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.296316"
                                 y3="2.285157"
                                 z3="-0.104369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.337674"
                                 y3="-1.898304"
                                 z3="1.338247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.103178"
                                 y3="-1.434892"
                                 z3="-1.452605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.338553"
                                 y3="-2.759171"
                                 z3="-0.35449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.623222"
                                 y3="0.24888"
                                 z3="0.311139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.080992"
                                 y3="-1.089179"
                                 z3="1.3858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.311641"
                                 y3="-0.529583"
                                 z3="-1.398246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.76159"
                                 y3="-1.890821"
                                 z3="-0.349409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.498882"
                                 y3="-2.595465"
                                 z3="-1.433293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.806201"
                                 y3="-3.755658"
                                 z3="-0.283547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.520281"
                                 y3="-0.266532"
                                 z3="1.439491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.059301"
                                 y3="1.097743"
                                 z3="0.400358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.200173"
                                 y3="-1.024288"
                                 z3="-0.30838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.743383"
                                 y3="0.349175"
                                 z3="-1.33739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.320566"
                                 y3="-3.745734"
                                 z3="-0.11861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.609626"
                                 y3="-3.161079"
                                 z3="1.413441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.309754"
                                 y3="-1.997076"
                                 z3="0.254305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.95282"
                                 y3="0.580327"
                                 z3="1.500541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.493078"
                                 y3="1.953894"
                                 z3="0.47537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.204175"
                                 y3="0.06685"
                                 z3="2.274942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.157975"
                                 y3="-0.293784"
                                 z3="-2.049858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.66696"
                                 y3="-0.150125"
                                 z3="-0.238515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.981737"
                                 y3="1.519907"
                                 z3="0.315602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.205024"
                                 y3="1.233328"
                                 z3="-1.268467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.253219"
                                 y3="2.325216"
                                 z3="2.081222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.212822"
                                 y3="1.972454"
                                 z3="-2.24613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.068638"
                                 y3="3.986702"
                                 z3="0.571372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 26 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17059999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H26O/c1-3-5-6-7-8-9-14(4-2)15-10-12-16(17)13-11-15/h10-14,17H,3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,6,9,7,5,4,3,12,13,15,16,2,8,17,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3/rA:43OCCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2;s7;s6;s9;s8;s8;s11;s12;s13;s1s15s16;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5849650 0.1605420 0.1344398</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= 11935 NPrTT= 59088 LenC2= 10127 LenP2D= 31809.</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= 222 RedAO= T EigKep= 6.44D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 213 213 214 214 214 MxSgAt= 43 MxSgA2= 43.</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">-699.140741692300</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.274653311557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133911619257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.545983141230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.271329829673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.549419821188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003436679958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.565006165310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015586344122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.565508469914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000502304604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.565535567890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027097975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.565541498886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005930996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.565672487918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130989033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.565672334902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000153016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.565672682527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000347625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.565672736238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.565672743142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.565672743433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.565672743461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-699.565672743472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-699.565672743</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">6.957025980868e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.920331547554e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.377300197777e+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">Keep J ints in memory in canonical form, NReq=312082081.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169528 IEndB=      169528 NGot=   939524096 MDV=   632986688</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632986688 LenY=   632936963</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 939523440 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="9">Keep J ints in memory in canonical form, NReq=311925057.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 2.39D+02 8.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 3.97D+01 1.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 1.37D-01 4.27D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">128 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 2.17D-05 5.31D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 3.03D-09 5.90D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.31D-13 5.40D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 1.71D-16 1.48D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.60D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 575 with 132 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 175.13 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">181.739 17.177 187.600 1.228 3.256 156.065</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">232.382 55.556 325.785 -3.115 0.213 312.288</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">PT2890.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Oct  2 23:10:46 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-18.78930 -9.96384 -9.90670 -9.90341 -9.90285 -9.90156 -9.90033 -9.89910 -9.88770 -9.88483 -9.88351 -9.88098 -9.88061 -9.88044 -9.87982 -9.87561 -9.87451 -0.96594 -0.77597 -0.73226 -0.71693 -0.69006 -0.67566 -0.66464 -0.65338 -0.61533 -0.57710 -0.56329 -0.54036 -0.53193 -0.50757 -0.50476 -0.50205 -0.48932 -0.43182 -0.41765 -0.41677 -0.39873 -0.39236 -0.38445 -0.37463 -0.37326 -0.36947 -0.36043 -0.35979 -0.34984 -0.33963 -0.33246 -0.32909 -0.32075 -0.30879 -0.30684 -0.29588 -0.29302 -0.28729 -0.28490 -0.27748 -0.27576 -0.27366 -0.26957 -0.26878 -0.26638 -0.25000 -0.22472 -0.18880</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="157">-0.03722 -0.02118 0.03440 0.08405 0.08931 0.09393 0.09595 0.09925 0.10131 0.10412 0.11071 0.12129 0.13277 0.13808 0.14482 0.15031 0.15163 0.15630 0.15814 0.16148 0.16253 0.16841 0.17393 0.17953 0.18150 0.18450 0.18557 0.19152 0.19912 0.20049 0.20388 0.20451 0.20849 0.21617 0.22129 0.22318 0.22963 0.23068 0.24301 0.24745 0.25752 0.26345 0.27126 0.27956 0.28418 0.28973 0.29471 0.30243 0.30864 0.31169 0.31484 0.31800 0.32096 0.33352 0.34057 0.34340 0.35270 0.35666 0.36045 0.36447 0.36914 0.38549 0.38967 0.39417 0.40545 0.41169 0.41679 0.42530 0.42799 0.44296 0.45586 0.45751 0.46966 0.48110 0.48530 0.49620 0.50140 0.50694 0.51256 0.51940 0.53598 0.54747 0.55283 0.56377 0.57307 0.58167 0.60223 0.62001 0.63140 0.65688 0.70253 0.70681 0.71269 0.73229 0.74475 0.77387 0.84271 0.85149 0.86207 0.89165 0.90113 0.91366 0.91487 0.95492 0.95732 0.96550 0.98383 0.99212 0.99484 1.00886 1.02476 1.02834 1.04436 1.05267 1.05692 1.06956 1.08761 1.08783 1.09925 1.11870 1.12278 1.13444 1.14102 1.16122 1.17929 1.18200 1.19003 1.19362 1.20350 1.21821 1.22119 1.27911 1.29685 1.32963 1.36860 1.39106 1.45501 1.49066 1.57608 1.72512 22.31482 22.49427 22.53198 22.56683 22.58191 22.58850 22.61637 22.63723 22.65242 22.66642 22.67382 22.69021 22.70086 22.71111 22.71694 22.78708 41.52263</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O 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="43">-0.436943 -0.194584 -0.429708 -0.380959 -0.375921 -0.395666 -0.376117 0.530644 -0.354351 -0.705093 -0.356649 -0.433332 -0.380850 -0.696995 -0.386541 -0.367898 0.274772 0.192876 0.196975 0.191772 0.218006 0.183717 0.192712 0.188414 0.196592 0.198054 0.188219 0.192684 0.186874 0.188488 0.212511 0.204651 0.234712 0.194252 0.195379 0.231684 0.229724 0.209300 0.214617 0.209966 0.215903 0.246690 0.351420</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O 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="17">-0.085523 -0.001708 -0.040962 0.020763 0.005205 -0.001020 0.004787 0.530644 0.021011 -0.053220 0.032983 -0.201648 -0.151126 -0.063113 -0.170638 -0.121208 0.274772</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">-7.81507028e-02 -1.21269721e-01 6.20578671e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.81739155e+02 1.71771885e+01 1.87599505e+02 1.22824097e+00 3.25561541e+00 1.56065477e+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">-13.1720 -5.5388 -4.4519 -0.0004 0.0004 0.0006 16.8030 20.7362 39.7839</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="123">15.9738 20.6691 39.6238 44.9532 55.7949 66.2324 91.4298 108.3039 122.2297 132.9939 140.4252 169.0561 190.2454 217.0474 228.3331 230.3618 242.0087 328.2974 340.0507 347.3500 386.3520 399.8657 410.4977 417.6236 475.9213 493.7893 528.3378 559.3219 635.0896 679.3546 719.0996 724.3175 732.1596 756.4912 788.6780 805.7963 811.4649 831.3525 836.2229 886.0171 896.8029 911.3055 931.3013 955.1718 976.3796 987.9669 1002.6460 1016.9525 1017.6920 1036.2645 1055.8407 1071.1718 1077.9762 1080.4960 1091.7180 1100.8700 1118.6892 1134.1955 1143.0277 1178.0411 1188.0736 1198.2896 1218.7106 1228.7240 1240.8919 1246.4092 1257.4154 1266.4604 1278.5113 1283.3421 1289.4431 1291.9129 1302.6795 1315.0155 1328.3033 1341.7430 1351.7086 1354.5350 1357.1943 1387.1449 1389.2422 1391.4091 1426.0022 1455.7096 1460.9527 1462.6420 1466.6100 1469.5542 1475.3068 1476.3794 1477.0629 1483.3503 1484.2523 1488.4941 1502.4187 1596.1096 1624.7150 2947.8021 2949.2299 2951.4195 2952.9937 2955.6139 2961.1364 2966.9137 2968.4421 2970.8897 2974.9026 2982.9021 2991.7862 3000.3910 3011.2964 3018.2351 3029.1658 3040.7342 3067.0524 3067.3242 3069.2340 3079.4405 3107.7143 3121.7035 3133.8656 3165.2419 3582.5964</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">3.6791 4.2779 1.6514 3.0075 3.4697 2.6640 1.7044 2.5291 3.1641 2.5226 1.8722 2.4154 3.0925 3.3663 2.8063 1.1196 1.4412 3.4432 3.2041 1.1531 3.6421 3.6909 3.0118 3.6938 2.9387 3.2866 2.8242 2.3670 6.8777 2.7456 1.0940 1.4551 1.6592 1.2338 1.3589 1.5870 2.2940 1.5702 1.4176 1.9537 1.6257 1.4004 1.4121 1.3711 3.1526 1.4542 2.8160 2.0853 3.3644 1.6169 2.6781 1.8717 2.0424 2.0190 1.9433 1.9304 1.9397 2.0496 1.4538 1.1074 1.7293 1.8736 1.4041 1.4025 1.3845 2.4792 1.2751 1.2516 1.0435 1.2255 1.1543 1.1039 1.3154 1.3328 1.4730 1.4469 1.5303 1.7030 1.5697 1.2532 1.2184 4.3945 2.6187 1.0784 1.0724 1.0719 1.0751 1.0812 1.0427 1.0781 1.0430 1.0821 1.0649 1.0909 2.7155 6.3544 6.4811 1.0593 1.0590 1.0763 1.0614 1.0619 1.0608 1.0589 1.0608 1.0366 1.0373 1.0960 1.0974 1.0998 1.1033 1.1014 1.1042 1.1041 1.0994 1.1006 1.0993 1.0998 1.0873 1.0892 1.0960 1.0951 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0006 0.0011 0.0015 0.0036 0.0064 0.0069 0.0084 0.0175 0.0279 0.0263 0.0218 0.0407 0.0659 0.0934 0.0862 0.0350 0.0497 0.2186 0.2183 0.0820 0.3203 0.3477 0.2990 0.3796 0.3922 0.4721 0.4645 0.4363 1.6344 0.7466 0.3333 0.4498 0.5240 0.4160 0.4980 0.6071 0.8900 0.6394 0.5841 0.9037 0.7703 0.6852 0.7216 0.7370 1.7707 0.8363 1.6679 1.2706 2.0530 1.0230 1.7591 1.2653 1.3983 1.3888 1.3646 1.3784 1.4302 1.5534 1.1191 0.9055 1.4382 1.5851 1.2287 1.2476 1.2561 2.2692 1.1878 1.1828 1.0049 1.1892 1.1308 1.0856 1.3152 1.3580 1.5312 1.5347 1.6474 1.8410 1.7035 1.4207 1.3854 5.0127 3.1375 1.3464 1.3486 1.3511 1.3625 1.3758 1.3372 1.3845 1.3407 1.4029 1.3823 1.4240 3.6115 9.5379 10.0798 5.4233 5.4270 5.5239 5.4531 5.4655 5.4802 5.4920 5.5074 5.3905 5.4090 5.7454 5.7876 5.8333 5.8947 5.9114 5.9694 6.0147 6.0931 6.1007 6.1015 6.1450 6.1871 6.2535 6.3417 6.4641 8.0609</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">0.9519 0.2967 0.0189 0.0938 0.0356 0.0599 0.0213 0.1056 0.0280 0.1482 0.0006 0.1972 0.4213 0.0385 0.0567 0.0003 0.0557 0.3617 5.4444 140.9112 7.2465 1.2689 2.2751 3.8112 2.5628 7.4080 5.6342 23.0969 0.3479 22.2873 9.5783 2.8996 0.9086 1.4034 3.9215 22.0015 12.2484 45.8332 4.5729 2.3841 4.6086 6.1678 0.4302 0.3460 0.5348 0.0913 2.8547 0.3461 0.0778 1.0672 0.6372 6.0329 1.5550 9.7080 14.0451 8.8333 18.0302 80.5626 158.3994 4.6328 0.3730 2.5057 6.2799 0.9324 1.5288 27.8206 0.3938 0.2327 0.5797 0.4311 0.2252 0.8874 12.3296 4.3814 3.2786 3.3462 2.2344 0.5531 1.7805 15.1902 11.4738 12.9904 11.6818 0.1379 0.1084 0.1208 1.8481 3.2034 9.6382 1.3570 11.9428 2.6685 7.9943 24.2936 90.4702 11.4048 29.5474 0.3136 0.0403 11.4228 2.8778 3.0987 25.4372 55.7508 176.1795 39.3869 31.0730 2.7020 2.7941 3.0939 0.1552 30.8012 0.3839 188.4808 46.4559 97.8269 56.6123 56.3594 20.2488 17.2168 16.5566 6.7182 35.9887</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="43">8 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:displacement" size="15867">0.09 -0.02 0.01 -0.02 0.03 -0.03 0.00 0.07 -0.07 -0.01 0.05 -0.05 -0.01 0.06 -0.06 -0.04 -0.01 0.01 -0.02 0.00 -0.01 0.02 0.01 -0.02 -0.03 0.00 0.01 -0.06 -0.03 0.04 -0.05 -0.07 0.08 -0.15 0.08 -0.02 0.21 -0.07 -0.01 -0.06 -0.09 0.10 -0.13 0.07 -0.01 0.23 -0.08 0.00 0.06 -0.01 0.00 -0.06 0.04 -0.03 0.03 0.12 -0.06 -0.02 0.07 -0.13 -0.02 0.05 -0.01 -0.02 0.01 -0.06 -0.02 0.12 -0.04 0.01 0.06 -0.11 -0.01 -0.04 0.01 -0.07 0.01 0.02 0.00 -0.05 -0.02 -0.05 0.01 0.04 0.00 -0.01 -0.04 -0.06 0.06 0.03 -0.07 -0.06 0.07 -0.08 0.00 0.04 -0.03 -0.05 0.03 -0.02 -0.13 0.06 -0.08 -0.06 0.12 -0.30 0.14 -0.02 0.34 -0.13 -0.01 -0.03 -0.10 0.06 -0.07 -0.14 0.15 -0.09 -0.03 0.12 -0.26 0.13 -0.01 0.38 -0.14 0.01 -0.04 0.03 0.01 0.21 -0.06 0.00 -0.04 0.06 0.01 -0.04 0.08 0.00 -0.03 0.09 -0.02 -0.04 0.05 -0.01 -0.05 0.04 0.02 -0.06 0.03 -0.02 0.00 0.04 0.00 -0.07 -0.05 -0.01 -0.07 0.01 0.04 -0.11 -0.09 -0.02 0.15 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                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">997197.4</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="123">22.98 29.74 57.01 64.68 80.28 95.29 131.55 155.83 175.86 191.35 202.04 243.23 273.72 312.28 328.52 331.44 348.20 472.35 489.26 499.76 555.87 575.32 590.61 600.87 684.74 710.45 760.16 804.74 913.75 977.44 1034.62 1042.13 1053.41 1088.42 1134.73 1159.36 1167.52 1196.13 1203.14 1274.78 1290.30 1311.16 1339.93 1374.28 1404.79 1421.46 1442.58 1463.17 1464.23 1490.95 1519.12 1541.18 1550.97 1554.59 1570.74 1583.90 1609.54 1631.85 1644.56 1694.94 1709.37 1724.07 1753.45 1767.86 1785.36 1793.30 1809.14 1822.15 1839.49 1846.44 1855.22 1858.77 1874.26 1892.01 1911.13 1930.47 1944.80 1948.87 1952.70 1995.79 1998.81 2001.92 2051.70 2094.44 2101.98 2104.41 2110.12 2114.36 2122.63 2124.18 2125.16 2134.21 2135.51 2141.61 2161.64 2296.44 2337.60 4241.22 4243.28 4246.43 4248.69 4252.46 4260.41 4268.72 4270.92 4274.44 4280.22 4291.73 4304.51 4316.89 4332.58 4342.56 4358.29 4374.93 4412.80 4413.19 4415.94 4430.62 4471.30 4491.43 4508.93 4554.07 5154.55</array>
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                     <scalar dataType="xsd:string"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-699.185860</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-699.165851</scalar>
                     <scalar dataType="xsd:string"
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                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-699.237542</scalar>
                  </list>
               </property>
               <property>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.255</scalar>
                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">249.114</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">76.121</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
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                           <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">7.081</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.569</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.028</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.970</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.262</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">3.629</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.299</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.931</scalar>
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                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.920</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.902</scalar>
                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.913</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.798</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.853</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.646</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.815</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.798</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.892</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.776</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.788</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.212</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.775</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.447</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.925</scalar>
                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.721</scalar>
                        </list>
                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.264</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.883</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.187</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.591</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.119</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.525</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.763377</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.859851</scalar>
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                  </module>
               </property>
               <property>
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                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000140225</scalar>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1986 -0.3082 1.5774</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6194</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.5885 5.9369 6.5538</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.3515 2.2894 4.0621 2.5885 5.9369 6.5538</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-6.1289 21.4235 -0.9185 15.2891 14.4269 29.8601 15.2515 9.1550 30.2791 32.0803</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8859.9848 -1984.1347 -459.7241 110.5575 66.4222 127.2518 119.8949 -3.4297 -8.1723 -1686.1301 -1475.9941 -414.8310 123.9810 116.3665 36.8612</array>
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               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-699.5656727</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.802E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.48E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3798124</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3998215</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H26O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0795226 0.1107059 0.6223762</array>
                  <array dataType="xsd:double"
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                        z3="-1.434639"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.55794"
                        y3="2.793825"
                        z3="-0.316672"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.788507"
                        y3="-0.228282"
                        z3="0.304763"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.268567"
                        y3="1.085472"
                        z3="1.399498"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.492538"
                        y3="0.54526"
                        z3="-1.391313"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.96522"
                        y3="1.882706"
                        z3="-0.322064"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.280621"
                        y3="2.696329"
                        z3="-1.400516"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.568927"
                        y3="3.826996"
                        z3="-0.233103"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.692846"
                        y3="0.21904"
                        z3="1.4434"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.209069"
                        y3="-1.12139"
                        z3="0.3838"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.388032"
                        y3="0.972599"
                        z3="-0.291471"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.908269"
                        y3="-0.37724"
                        z3="-1.341082"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.083275"
                        y3="3.859186"
                        z3="-0.070762"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.384676"
                        y3="3.23951"
                        z3="1.45318"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.103872"
                        y3="2.105304"
                        z3="0.276314"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.109939"
                        y3="-0.671587"
                        z3="1.494297"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.627218"
                        y3="-2.021534"
                        z3="0.448521"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.037635"
                        y3="-0.025158"
                        z3="2.268304"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.979748"
                        y3="0.398308"
                        z3="-2.050655"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.838873"
                        y3="0.053938"
                        z3="-0.232131"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.123362"
                        y3="-1.629394"
                        z3="0.297582"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.353789"
                        y3="-1.305783"
                        z3="-1.282835"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.126247"
                        y3="-2.261485"
                        z3="2.040259"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.074298"
                        y3="-1.845748"
                        z3="-2.281374"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.96909"
                        y3="-3.88583"
                        z3="0.505264"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.17059999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H26O/c1-3-5-6-7-8-9-14(4-2)15-10-12-16(17)13-11-15/h10-14,17H,3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,6,9,7,5,4,3,12,13,15,16,2,8,17,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3/rA:43OCCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2;s7;s6;s9;s8;s8;s11;s12;s13;s1s15s16;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
