<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000229133</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.08637"
                        y3="0.57688"
                        z3="0.90558"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.26854"
                        y3="-1.51954"
                        z3="0.48684"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.72019"
                        y3="0.3842"
                        z3="0.3502"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.40745"
                        y3="-0.26712"
                        z3="0.7952"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.91647"
                        y3="-0.24633"
                        z3="1.06187"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.20305"
                        y3="0.34789"
                        z3="0.07064"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.11106"
                        y3="-0.30619"
                        z3="0.51846"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.8922"
                        y3="0.08305"
                        z3="-0.19699"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.31721"
                        y3="0.30629"
                        z3="-0.20621"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.32217"
                        y3="-1.32428"
                        z3="-0.48506"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.63117"
                        y3="-0.34816"
                        z3="0.2416"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.83672"
                        y3="0.26472"
                        z3="-0.48304"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.78775"
                        y3="1.04455"
                        z3="-1.36775"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.15199"
                        y3="-0.38958"
                        z3="-0.03518"/>
                  <atom elementType="C"
                        id="a15"
                        x3="7.33484"
                        y3="0.2081"
                        z3="-0.73881"/>
                  <atom elementType="C"
                        id="a16"
                        x3="8.47964"
                        y3="0.51315"
                        z3="-0.13085"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.84229"
                        y3="0.28974"
                        z3="-0.74588"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.71337"
                        y3="1.47281"
                        z3="0.55933"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.2818"
                        y3="-0.16104"
                        z3="1.89032"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.45323"
                        y3="-1.35812"
                        z3="0.59811"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.7903"
                        y3="-0.41699"
                        z3="2.14695"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.32471"
                        y3="0.2359"
                        z3="-1.0241"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.16507"
                        y3="1.43803"
                        z3="0.26027"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.23348"
                        y3="-0.19485"
                        z3="1.61321"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.0720"
                        y3="-1.39659"
                        z3="0.3295"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.9189"
                        y3="0.05816"
                        z3="0.22753"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.35632"
                        y3="1.39648"
                        z3="-0.01682"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.19499"
                        y3="0.19474"
                        z3="-1.30087"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.03273"
                        y3="-2.14347"
                        z3="-0.29256"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.87422"
                        y3="-1.43229"
                        z3="-1.48487"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.75279"
                        y3="-0.2363"
                        z3="1.33647"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.59202"
                        y3="-1.43842"
                        z3="0.05296"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.71362"
                        y3="0.15616"
                        z3="-1.5779"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.88045"
                        y3="1.35457"
                        z3="-0.29006"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.76639"
                        y3="1.10316"
                        z3="-1.76358"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.45581"
                        y3="0.7632"
                        z3="-2.18822"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.05438"
                        y3="2.06321"
                        z3="-1.05087"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.12514"
                        y3="-1.48049"
                        z3="-0.24371"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.2579"
                        y3="-0.30378"
                        z3="1.0654"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.19847"
                        y3="0.36867"
                        z3="-1.8102"/>
                  <atom elementType="H"
                        id="a41"
                        x3="9.33155"
                        y3="0.92851"
                        z3="-0.64813"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.65721"
                        y3="0.3744"
                        z3="0.92501"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
               </bondArray>
               <formula concise="C14H26O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</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/C14H26O2/c1-3-4-5-6-7-8-9-10-11-14-15-12-13(2)16-14/h3,13-14H,1,4-12H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,15,14,12,11,9,7,6,4,3,10,8,5,2,1/CRV:1.3,3.3/rA:42OOCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s6;s1;s7;s2s8;s9;s11;s8;s12;s14;s15;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s16;s16;/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-5008.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=000229133.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">000229133</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 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="42">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="42">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="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 3 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">5 8 5 10 4 5 17 18 6 19 20 21 7 22 23 9 24 25 10 13 26 11 27 28 29 30 12 31 32 14 33 34 35 36 37 15 38 39 16 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.439 1.4522 1.4407 1.4467 1.5315 1.5281 1.1069 1.1085 1.5342 1.1074 1.1096 1.1056 1.5347 1.1072 1.1072 1.5346 1.1072 1.1073 1.5455 1.5186 1.1113 1.5347 1.1072 1.1071 1.1014 1.1009 1.5343 1.1073 1.1072 1.5358 1.1071 1.1077 1.0969 1.0948 1.0996 1.5005 1.111 1.109 1.3316 1.0919 1.0797 1.0796</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">5 5 4 4 4 5 5 17 3 3 3 6 6 19 1 1 1 2 2 3 4 4 4 7 7 22 6 6 6 9 9 24 1 1 1 10 10 13 7 7 7 11 11 27 2 2 2 8 8 29 9 9 9 12 12 31 11 11 11 14 14 33 8 8 8 35 35 36 12 12 12 15 15 38 14 14 16 15 15 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">8 10 5 17 18 17 18 18 6 19 20 19 20 20 2 3 21 3 21 21 7 22 23 22 23 23 9 24 25 24 25 25 10 13 26 13 26 26 11 27 28 27 28 28 8 29 30 29 30 30 12 31 32 31 32 32 14 33 34 33 34 34 35 36 37 36 37 37 15 38 39 38 39 39 16 40 40 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">109.8191 109.077 111.1138 110.2421 110.9496 109.8529 108.7928 105.7411 111.4191 110.1121 109.3401 109.8501 110.0383 105.9333 105.2796 110.4763 106.7182 111.7198 106.4501 115.5575 111.3184 109.8871 109.9221 109.8466 109.8947 105.8259 111.4143 109.8971 109.8571 109.8694 109.8859 105.7624 104.2715 109.3819 103.3118 114.0467 113.0532 111.8535 111.4032 109.8749 109.8724 109.86 109.8807 105.7973 105.445 104.5993 107.4908 114.0015 114.1238 110.3819 111.3809 109.8456 109.8729 109.898 109.9177 105.7737 111.4078 109.9099 109.9843 109.9892 109.546 105.8531 112.0905 111.906 110.3463 108.1478 106.2751 107.8219 111.6336 110.0536 109.7695 108.7938 111.0558 105.3406 123.701 114.8505 121.4436 123.2085 123.9492 112.8423</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">8 8 8 5 5 5 10 10 10 5 5 5 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 1 13 13 13 26 26 26 1 1 1 10 10 10 26 26 26 7 7 7 27 27 27 28 28 28 9 9 9 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 12 12 38 38 39 39 14 14 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">5 5 5 8 8 8 5 5 5 10 10 10 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">2 3 21 10 13 26 1 3 21 8 29 30 6 19 20 6 19 20 6 19 20 1 2 21 1 2 21 1 2 21 7 22 23 7 22 23 7 22 23 9 24 25 9 24 25 9 24 25 11 27 28 11 27 28 11 27 28 2 29 30 2 29 30 2 29 30 35 36 37 35 36 37 35 36 37 12 31 32 12 31 32 12 31 32 14 33 34 14 33 34 14 33 34 15 38 39 15 38 39 15 38 39 16 40 16 40 16 40 41 42 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">-24.0848 96.6799 -136.9502 14.1359 -108.2219 132.521 24.6764 -95.2691 137.7303 -15.9139 -136.4476 106.2026 179.2288 -58.6246 57.3742 57.1959 179.3425 -64.6586 -59.599 62.5476 178.5464 165.3947 -77.7622 44.1335 -72.3464 44.4967 166.3924 42.9653 159.8084 -78.2959 179.9881 -58.0929 57.984 57.6903 179.6094 -64.3138 -58.5626 63.3564 179.4333 179.9343 -58.0465 57.9216 57.9917 -179.9891 -64.021 -58.0458 63.9734 179.9416 -179.9892 58.0262 -57.9801 57.9756 -64.009 179.9847 -57.9932 -179.9778 64.0159 1.1122 115.2714 -116.6226 120.3525 -125.4883 2.6177 -110.3848 3.7744 131.8804 63.8174 -174.48 -54.4173 -52.4868 69.2158 -170.7216 177.6504 -60.647 59.4156 -179.9907 -57.9931 57.968 -57.9974 64.0002 179.9613 58.0051 -179.9973 -64.0362 179.9896 -57.8348 58.3244 58.0224 -179.802 -63.6428 -57.995 64.1806 -179.6602 -179.8824 59.2058 -56.2916 57.9879 -62.9239 -178.4213 -57.9631 -178.8749 65.6277 137.1805 -43.6146 -101.1764 78.0285 14.3206 -166.4745 178.9919 -1.0504 -0.1624 179.7953</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">244</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 11026 NPrTT= 54370 LenC2= 8571 LenP2D= 26940.</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= 212 RedAO= T EigKep= 1.24D-03 NBF= 212</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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 22 out of a maximum of 244</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="120">0.00071 0.00283 0.00304 0.00307 0.00311 0.00312 0.00315 0.00332 0.00389 0.00427 0.00492 0.00724 0.01681 0.02972 0.02999 0.03414 0.03421 0.03428 0.03450 0.03474 0.03554 0.03619 0.03707 0.04081 0.04412 0.04772 0.04773 0.04777 0.04786 0.04804 0.04832 0.04886 0.04919 0.05051 0.05457 0.05707 0.05741 0.05903 0.07057 0.08292 0.08305 0.08349 0.08399 0.08415 0.08428 0.08428 0.08575 0.09382 0.10047 0.10862 0.11178 0.12209 0.12222 0.12257 0.12272 0.12274 0.12292 0.12342 0.12881 0.14367 0.14796 0.15936 0.15999 0.16016 0.16066 0.16137 0.16928 0.19310 0.21390 0.21828 0.21904 0.21909 0.21919 0.21924 0.21964 0.22026 0.22482 0.23980 0.26595 0.27413 0.28865 0.28995 0.29001 0.29022 0.29040 0.29404 0.29619 0.30475 0.31332 0.32462 0.32499 0.32653 0.32687 0.32745 0.32784 0.32850 0.32885 0.32890 0.32895 0.32899 0.32902 0.32907 0.32909 0.32911 0.32938 0.32966 0.33031 0.33532 0.33594 0.33744 0.33798 0.34268 0.34333 0.34774 0.35416 0.36037 0.36275 0.36594 0.39154 0.59030</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.31961723D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00165865 0.00000198 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000621 0.00000609 0.00000609</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="234">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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:double" dictRef="g:lastval" size="234">2.76300 2.81369 2.82920 2.79875 2.91864 2.87811 2.09024 2.09414 2.91840 2.09833 2.09262 2.10383 2.91983 2.09764 2.09857 2.92000 2.09807 2.09774 2.92283 2.88103 2.10082 2.92016 2.09798 2.09802 2.08575 2.09354 2.91958 2.09789 2.09838 2.93437 2.09751 2.09459 2.08613 2.08886 2.08463 2.86114 2.10001 2.09308 2.56472 2.08340 2.07123 2.07397 1.83964 1.87096 1.96262 1.92954 1.92241 1.88536 1.88459 1.87657 1.96472 1.91244 1.90067 1.90675 1.91611 1.86023 1.85442 1.92109 1.92631 1.94086 1.85743 1.96001 1.97436 1.90626 1.91105 1.90697 1.90691 1.85444 1.97756 1.90718 1.90606 1.90707 1.90790 1.85398 1.77508 1.89612 1.89802 2.02408 1.91881 1.94139 1.97753 1.90774 1.90677 1.90677 1.90708 1.85387 1.82705 1.88737 1.91453 1.97633 1.93494 1.92035 1.97601 1.90735 1.90747 1.90732 1.90779 1.85392 1.97042 1.90894 1.91526 1.90676 1.90261 1.85633 1.92486 1.93016 1.92882 1.89821 1.89137 1.88943 1.96866 1.88889 1.91365 1.90924 1.91725 1.86294 2.19136 2.01737 2.07441 2.12513 2.12000 2.03806 0.52908 2.63226 -1.47775 -0.67426 -2.81770 1.35003 -0.15582 -2.24617 1.89736 -0.26037 -2.37216 1.81660 3.12065 -1.03702 0.99152 1.01180 3.13732 -1.11733 -1.05967 1.06585 3.09439 3.10660 -1.12633 0.95298 -1.04255 1.00771 3.08701 0.98207 3.03232 -1.17156 3.13748 -1.01779 1.00618 1.00874 3.13665 -1.12256 -1.02534 1.10257 3.12655 3.13627 -1.01602 1.00514 1.00877 3.13966 -1.12237 -1.01330 1.11759 3.13874 -3.14090 1.01140 -1.01033 1.01133 -1.11955 -3.14128 -1.01079 3.14151 1.11978 0.56844 2.62029 -1.49469 2.62173 -1.60960 0.55859 -1.44058 0.61127 2.77947 1.00700 3.10733 -1.08392 -0.97799 1.12234 -3.06891 3.09561 -1.08725 1.00468 -3.14108 -1.01081 1.01115 -1.00966 1.12061 -3.14061 1.01171 -3.14121 -1.11925 3.13743 -1.01885 1.01131 1.00715 3.13406 -1.11897 -1.01498 1.11193 -3.14110 3.09891 0.98411 -1.04172 0.97078 -1.14402 3.11334 -1.05105 3.11734 1.09151 2.11557 -1.01524 -2.06443 1.08795 -0.02497 3.12740 -3.13403 0.00730 -0.00354 3.13779</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">0.000065 0.000009 0.009469 0.001658</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.337311e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 3 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">5 8 5 10 4 5 17 18 6 19 20 21 7 22 23 9 24 25 10 13 26 11 27 28 29 30 12 31 32 14 33 34 35 36 37 15 38 39 16 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4621 1.4889 1.4971 1.481 1.5445 1.523 1.1061 1.1082 1.5443 1.1104 1.1074 1.1133 1.5451 1.11 1.1105 1.5452 1.1102 1.1101 1.5467 1.5246 1.1117 1.5453 1.1102 1.1102 1.1037 1.1079 1.545 1.1102 1.1104 1.5528 1.11 1.1084 1.1039 1.1054 1.1031 1.5141 1.1113 1.1076 1.3572 1.1025 1.096 1.0975</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="80">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">5 5 4 4 4 5 5 17 3 3 3 6 6 19 1 1 1 2 2 3 4 4 4 7 7 22 6 6 6 9 9 24 1 1 1 10 10 13 7 7 7 11 11 27 2 2 2 8 8 29 9 9 9 12 12 31 11 11 11 14 14 33 8 8 8 35 35 36 12 12 12 15 15 38 14 14 16 15 15 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">8 10 5 17 18 17 18 18 6 19 20 19 20 20 2 3 21 3 21 21 7 22 23 22 23 23 9 24 25 24 25 25 10 13 26 13 26 26 11 27 28 27 28 28 8 29 30 29 30 30 12 31 32 31 32 32 14 33 34 33 34 34 35 36 37 36 37 37 15 38 39 38 39 39 16 40 40 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">105.4035 107.1983 112.4497 110.5546 110.146 108.0231 107.9789 107.5195 112.5699 109.5745 108.9006 109.2488 109.7852 106.5832 106.2505 110.0705 110.3695 111.2032 106.4226 112.3006 113.1226 109.2204 109.4949 109.2615 109.2582 106.2518 113.3061 109.2736 109.2093 109.2673 109.3148 106.2253 101.7044 108.6399 108.7488 115.9714 109.9394 111.2334 113.3042 109.3053 109.2499 109.2501 109.2676 106.219 104.6823 108.1381 109.6944 113.2355 110.864 110.0277 113.2173 109.2828 109.2899 109.2814 109.3082 106.222 112.8969 109.3743 109.7362 109.2496 109.0117 106.3601 110.2866 110.5901 110.513 108.7595 108.3675 108.2567 112.796 108.2253 109.6441 109.3917 109.8503 106.7386 125.5558 115.5865 118.8549 121.7608 121.4669 116.7723</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">8 8 8 5 5 5 10 10 10 5 5 5 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 1 13 13 13 26 26 26 1 1 1 10 10 10 26 26 26 7 7 7 27 27 27 28 28 28 9 9 9 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 12 12 38 38 39 39 14 14 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">5 5 5 8 8 8 5 5 5 10 10 10 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">2 3 21 10 13 26 1 3 21 8 29 30 6 19 20 6 19 20 6 19 20 1 2 21 1 2 21 1 2 21 7 22 23 7 22 23 7 22 23 9 24 25 9 24 25 9 24 25 11 27 28 11 27 28 11 27 28 2 29 30 2 29 30 2 29 30 35 36 37 35 36 37 35 36 37 12 31 32 12 31 32 12 31 32 14 33 34 14 33 34 14 33 34 15 38 39 15 38 39 15 38 39 16 40 16 40 16 40 41 42 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">30.3142 150.8171 -84.6691 -38.6322 -161.4425 77.3508 -8.928 -128.696 108.7106 -14.918 -135.9145 104.0835 178.7999 -59.4167 56.8099 57.9717 179.7551 -64.0183 -60.7144 61.069 177.2956 177.9951 -64.5338 54.6015 -59.7336 57.7376 176.8729 56.2682 173.7394 -67.1253 179.7645 -58.3153 57.65 57.7966 179.7168 -64.3178 -58.7475 63.1727 179.138 179.6953 -58.2138 57.5901 57.7981 179.889 -64.3071 -58.058 64.0329 179.8368 -179.9604 57.9489 -57.8877 57.9451 -64.1456 180.0178 -57.9142 179.9952 64.1586 32.5694 150.1318 -85.6397 150.2141 -92.2235 32.005 -82.539 35.0234 159.2519 57.6971 178.037 -62.1042 -56.0345 64.3054 -175.8357 177.3653 -62.2947 57.5641 -179.9706 -57.9153 57.9348 -57.8491 64.2061 -179.9438 57.9666 -179.9782 -64.1281 179.7615 -58.3758 57.9437 57.7055 179.5682 -64.1123 -58.154 63.7088 -179.9718 177.5543 56.3853 -59.686 55.6213 -65.5477 178.381 -60.2205 178.6105 62.5391 121.2135 -58.1688 -118.283 62.3347 -1.4309 179.1868 -179.5667 0.4184 -0.2028</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.086371"
                                 y3="0.576883"
                                 z3="0.905579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.268541"
                                 y3="-1.519544"
                                 z3="0.486841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.720186"
                                 y3="0.384195"
                                 z3="0.350195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.407449"
                                 y3="-0.267122"
                                 z3="0.795196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.916466"
                                 y3="-0.246329"
                                 z3="1.061871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.203053"
                                 y3="0.347885"
                                 z3="0.07064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.111065"
                                 y3="-0.306193"
                                 z3="0.518458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.892199"
                                 y3="0.083045"
                                 z3="-0.196985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.317209"
                                 y3="0.306286"
                                 z3="-0.206206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.322165"
                                 y3="-1.324278"
                                 z3="-0.485064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.631166"
                                 y3="-0.348159"
                                 z3="0.241604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.836719"
                                 y3="0.26472"
                                 z3="-0.48304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.78775"
                                 y3="1.044545"
                                 z3="-1.367751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.151991"
                                 y3="-0.38958"
                                 z3="-0.035175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="7.334839"
                                 y3="0.208101"
                                 z3="-0.738811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="8.479642"
                                 y3="0.513148"
                                 z3="-0.130845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.842287"
                                 y3="0.289743"
                                 z3="-0.745884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.713372"
                                 y3="1.472814"
                                 z3="0.559334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.2818"
                                 y3="-0.16104"
                                 z3="1.890316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.453228"
                                 y3="-1.358123"
                                 z3="0.598111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.790296"
                                 y3="-0.416991"
                                 z3="2.146949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.324705"
                                 y3="0.235899"
                                 z3="-1.024098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.165073"
                                 y3="1.438026"
                                 z3="0.260269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.233476"
                                 y3="-0.194853"
                                 z3="1.613213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.072002"
                                 y3="-1.39659"
                                 z3="0.329498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.918899"
                                 y3="0.058162"
                                 z3="0.22753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.356321"
                                 y3="1.396476"
                                 z3="-0.016823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.194988"
                                 y3="0.194735"
                                 z3="-1.300874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.032725"
                                 y3="-2.143468"
                                 z3="-0.292562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.874222"
                                 y3="-1.432286"
                                 z3="-1.484869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.75279"
                                 y3="-0.236302"
                                 z3="1.336466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.592016"
                                 y3="-1.438423"
                                 z3="0.052964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.713623"
                                 y3="0.156158"
                                 z3="-1.5779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.880452"
                                 y3="1.354574"
                                 z3="-0.290056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.766391"
                                 y3="1.103158"
                                 z3="-1.763579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.455813"
                                 y3="0.7632"
                                 z3="-2.188215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.054378"
                                 y3="2.063211"
                                 z3="-1.050869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.125136"
                                 y3="-1.480488"
                                 z3="-0.243705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.257904"
                                 y3="-0.303776"
                                 z3="1.065402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.198471"
                                 y3="0.368671"
                                 z3="-1.810204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="9.331549"
                                 y3="0.928509"
                                 z3="-0.648128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.657211"
                                 y3="0.374404"
                                 z3="0.925007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                        </bondArray>
                        <formula concise="C14H26O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-14-15-12-13(2)16-14/h3,13-14H,1,4-12H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,15,14,12,11,9,7,6,4,3,10,8,5,2,1/CRV:1.3,3.3/rA:42OOCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s6;s1;s7;s2s8;s9;s11;s8;s12;s14;s15;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.288928 0.000000 2.438116 2.457702 0.000000 3.776109 3.138390 1.531508 0.000000 1.439022 1.440726 1.528113 2.523235 0.000000 4.959472 4.493185 2.532870 1.534205 3.889096 0.000000 6.271993 5.514833 3.896592 2.533974 5.057168 1.534687 0.000000 1.452199 2.381633 3.232919 4.606520 2.365740 5.701591 7.050466 0.000000 7.491481 6.869212 5.068629 3.899318 6.385304 2.535763 1.534618 8.212448 0.000000 2.367256 1.446669 3.222861 4.252252 2.351802 5.413894 6.590144 1.545473 7.816427 0.000000 8.791588 7.989847 6.394357 5.069583 7.592757 3.900633 2.535610 9.543206 1.534704 9.035651 0.000000 10.024641 9.328989 7.603642 6.395809 8.903155 5.070777 3.899928 10.734268 2.535014 10.282405 1.534304 0.000000 2.424597 3.510279 3.577338 5.058245 3.327330 5.808885 7.278456 1.518580 8.220984 2.570453 9.656378 10.689723 0.000000 11.319004 10.494608 8.914189 7.605895 10.129060 6.398565 5.071922 12.054546 3.901158 11.520951 2.536312 1.535784 12.099169 0.000000 12.535010 11.795143 10.115358 8.888566 11.403544 7.582517 6.370289 13.238722 5.046773 12.751954 3.871412 2.511818 13.164253 1.500485 0.000000 13.605695 12.923991 11.210895 9.960971 12.476493 8.686605 7.442368 14.378427 6.166365 13.928082 4.938450 3.668330 14.330764 2.498405 1.331634 0.000000 2.801016 2.612916 1.106896 2.178023 2.170072 2.763268 4.193172 3.105797 5.187670 2.970334 6.579335 7.683544 3.103578 9.047852 10.177456 11.340823 0.000000 2.560020 3.373131 1.108547 2.188251 2.157645 2.793920 4.218158 3.550833 5.220497 3.964882 6.608332 7.716859 3.653611 9.078360 10.210349 11.255260 1.766315 0.000000 3.998624 3.568739 2.176743 1.107397 2.763161 2.175757 2.762040 5.066772 4.191260 4.829089 5.185605 6.576501 5.689642 7.682512 9.016376 9.991265 3.096429 2.547624 0.000000 4.127773 2.822131 2.168483 1.109604 2.742025 2.179823 2.772814 4.734301 4.199212 4.017846 5.195978 6.585282 5.331558 7.692755 9.026103 10.133851 2.539935 3.098979 1.769799 0.000000 2.051486 2.049463 2.239500 2.743658 1.105639 4.214784 5.166004 3.187798 6.584989 3.177623 7.662452 9.044720 4.298724 10.178973 11.510299 12.514187 3.125168 2.692889 2.534546 2.957451 0.000000 5.149115 4.573659 2.765683 2.176050 4.181454 1.107155 2.175955 5.630672 2.766516 5.263014 4.194287 5.189785 5.533251 6.581549 7.664905 8.853886 2.533480 3.121369 3.093121 2.538904 4.742586 0.000000 5.037575 5.063300 2.765366 2.176505 4.189578 1.107163 2.176578 5.902968 2.767699 5.897579 4.195502 5.191058 5.866837 6.582760 7.665478 8.702842 3.081943 2.566024 2.541878 3.097084 4.488083 1.766406 0.000000 6.405996 5.770244 4.190699 2.765657 5.179626 2.176628 1.107190 7.357261 2.176213 6.975299 2.766538 4.193906 7.727863 5.191040 6.551414 7.486650 4.734133 4.412412 2.530720 3.098711 5.056926 3.093361 2.540215 0.000000 6.492459 5.344275 4.189548 2.764100 5.171488 2.176227 1.107338 7.139090 2.176535 6.446248 2.766994 4.194432 7.476362 5.191661 6.552820 7.663690 4.395660 4.755561 3.082713 2.539768 5.282488 2.539298 3.093573 1.765834 0.000000 2.021628 3.095286 4.213138 5.550147 3.131045 6.723923 8.043489 1.111281 9.249615 2.229011 10.557896 11.778885 2.190290 13.081195 14.287244 15.409429 4.197610 4.449471 5.881309 5.658335 3.701094 6.714280 6.893422 8.273171 8.122881 0.000000 7.544284 7.255732 5.189445 4.194389 6.573450 2.767235 2.176297 8.354379 1.107208 8.159712 2.176181 2.765973 8.262854 4.194931 5.169056 6.187756 5.364878 5.102898 4.393058 4.741163 6.763983 3.090217 2.536914 2.539710 3.093644 9.374460 0.000000 7.617917 6.921841 5.188532 4.193373 6.567113 2.766786 2.176186 8.162943 1.107104 7.712363 2.176368 2.766314 8.028123 4.195389 5.170509 6.400565 5.068647 5.402394 4.732687 4.396247 6.934358 2.535183 3.090765 3.093249 2.539985 9.242165 1.766068 0.000000 3.119525 2.027090 4.216056 5.108529 3.148361 6.350105 7.420719 2.232990 8.702307 1.101374 9.843742 11.134652 3.373347 12.312988 13.580161 14.754408 4.037934 4.982101 5.591625 4.730947 3.736365 6.227200 6.896525 7.760590 7.170909 2.429604 9.109519 8.612732 0.000000 3.129858 2.064486 3.362579 4.309851 2.968110 5.235307 6.411323 2.234088 7.508282 1.100876 8.746294 9.908878 2.642526 11.169880 12.341339 13.562587 2.764099 4.157841 5.090524 4.005934 3.923751 4.867572 5.784486 6.959406 6.216975 3.055233 7.901760 7.256361 1.808177 0.000000 8.886940 8.167639 6.577018 5.188640 7.674177 4.194316 2.766357 9.771349 2.176036 9.319682 1.107261 2.176356 9.998763 2.767862 4.163573 5.005777 6.935989 6.733221 5.065522 5.376456 7.588655 4.735103 4.394454 2.534808 3.089802 10.733191 2.539189 3.093235 10.101847 9.155088 0.000000 8.950017 7.872940 6.576791 5.188208 7.669177 4.194491 2.766541 9.608729 2.176307 8.931132 1.107156 2.176530 9.806303 2.767908 4.164934 5.266052 6.710065 6.963450 5.362989 5.075246 7.741229 4.393645 4.736312 3.089264 2.535486 10.618360 3.093294 2.540033 9.656714 8.604775 1.765877 0.000000 10.118526 9.367518 7.683168 6.578622 9.033760 5.189234 4.193675 10.695594 2.765300 10.203089 2.176383 1.107094 10.540979 2.178700 2.752734 4.050223 7.602754 7.839745 6.933559 6.712535 9.301593 5.069300 5.368773 4.734748 4.394382 11.772202 3.087430 2.534118 11.064555 9.718980 3.093664 2.541733 0.000000 10.068362 9.621237 7.689035 6.583720 9.043028 5.194762 4.197633 10.847832 2.770587 10.550245 2.177769 1.107672 10.726979 2.173442 2.745869 3.699664 7.809119 7.642094 6.710027 6.947163 9.179287 5.374375 5.076135 4.395861 4.738886 11.881636 2.539222 3.094947 11.460093 10.215079 2.539307 3.094925 1.767081 0.000000 2.739299 3.491534 3.028515 4.439312 3.244481 4.975827 6.460530 2.182267 7.296424 2.799273 8.754773 9.724324 1.096946 11.154672 12.177481 13.359316 2.323687 3.122092 5.204951 4.755264 4.307649 4.585580 5.037879 7.006137 6.687043 3.112848 7.339633 7.035633 3.782601 2.552995 9.164108 8.923140 9.529006 9.761970 0.000000 3.388458 4.141377 4.532337 5.953846 4.246233 6.661225 8.107239 2.178364 9.005723 2.922917 10.434859 11.431421 1.094817 12.842165 13.877716 15.078565 3.919445 4.696642 6.652747 6.106511 5.224125 6.262883 6.784090 8.630984 8.226273 2.558779 9.097785 8.714751 3.495887 2.795762 10.846103 10.527530 11.202557 11.509285 1.774833 0.000000 2.640814 4.288345 3.987344 5.516553 3.790556 6.199849 7.708465 2.162516 8.595563 3.511603 10.064539 11.053189 1.099630 12.491728 13.520723 14.645370 3.681811 3.755482 6.031199 5.966175 4.637188 6.014062 6.065794 8.081399 8.041202 2.530202 8.500214 8.462018 4.274535 3.714784 10.352182 10.321473 10.948263 10.984148 1.757432 1.773340 0.000000 11.456506 10.419393 9.059221 7.700092 10.201051 6.594523 5.205840 12.118711 4.206456 11.450911 2.781651 2.182441 12.229314 1.110984 2.135379 3.087235 9.154265 9.353400 7.820338 7.625958 10.254855 6.719780 6.952585 5.387888 5.086233 13.142920 4.746827 4.401141 12.176022 11.069268 3.110139 2.550780 2.539893 3.096605 11.296486 12.926544 12.710227 0.000000 11.379529 10.612204 9.032770 7.670202 10.174533 6.569488 5.175819 12.221631 4.185480 11.727888 2.753246 2.177298 12.362685 1.108986 2.162635 2.652262 9.297661 9.159485 7.586039 7.796895 10.106873 6.927337 6.703488 5.055377 5.350643 13.208375 4.391403 4.728114 12.501524 11.476134 2.520640 3.069106 3.095705 2.546520 11.468116 13.166741 12.715090 1.765231 0.000000 12.583170 11.846271 10.151223 9.014111 11.496472 7.636790 6.552451 13.192790 5.138426 12.703873 4.177251 2.711096 13.011322 2.195630 1.091907 2.117196 10.097318 10.250779 9.267655 9.145146 11.705953 7.565300 7.723481 6.900617 6.725184 14.267057 5.264885 5.032347 13.552809 12.210619 4.705342 4.443366 2.504715 2.942119 11.987475 13.665212 13.382304 2.650539 3.099348 0.000000 14.505656 13.865193 12.105257 10.901321 13.409483 9.579269 8.394151 15.253880 7.055737 14.826765 5.908965 4.546577 15.136860 3.496092 2.124632 1.079746 12.190975 12.117523 10.966950 11.094738 13.483532 9.688359 9.553566 8.482593 8.636084 16.297280 7.019355 7.203819 15.672408 14.424889 6.034729 6.247891 4.773494 4.485757 14.143078 15.863165 15.432968 4.030869 3.728539 2.492762 0.000000 13.745087 13.071117 11.391912 10.085920 12.589734 8.901400 7.587675 14.595516 6.440490 14.152624 5.123501 4.073179 14.641131 2.789579 2.131810 1.079631 11.620564 11.429365 10.000123 10.263016 12.532353 9.192008 8.910997 7.477267 7.811943 15.594925 6.452355 6.837189 14.953808 13.862587 4.959396 5.450046 4.675902 4.086688 13.709583 15.435246 14.939445 3.349316 2.497261 3.099893 1.799032 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1819913 0.0944010 0.0933935</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-9.89490 -9.88779 -9.88716 -9.88696 -9.88473 -9.88419 -9.88307 -9.88248 -9.88155 -9.88128 -9.87818 -0.99840 -0.90346 -0.73965 -0.73307 -0.71865 -0.69791 -0.66989 -0.64024 -0.61990 -0.58630 -0.55585 -0.53899 -0.52699 -0.51489 -0.51173 -0.49304 -0.46437 -0.43260 -0.42915 -0.41665 -0.40646 -0.40039 -0.39334 -0.38841 -0.38155 -0.37218 -0.36562 -0.35664 -0.35386 -0.34676 -0.33911 -0.32800 -0.31887 -0.31457 -0.30481 -0.29587 -0.29051 -0.28774 -0.28412 -0.28238 -0.27409 -0.27227 -0.26781 -0.25478 -0.21814 -0.20953 -0.19781</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.01255 0.05237 0.07547 0.08569 0.08628 0.08863 0.09939 0.10200 0.11043 0.11222 0.11919 0.12358 0.12708 0.12794 0.13844 0.14181 0.14759 0.15113 0.15715 0.16117 0.16683 0.16748 0.17444 0.18040 0.18355 0.18794 0.19430 0.19738 0.19942 0.20269 0.20620 0.21401 0.21669 0.22283 0.22849 0.23645 0.23945 0.24365 0.24798 0.25561 0.26088 0.26975 0.27877 0.28356 0.29100 0.29401 0.30119 0.30677 0.30936 0.31058 0.31535 0.32725 0.33445 0.33454 0.34988 0.35105 0.35675 0.36687 0.37100 0.38049 0.39029 0.39098 0.39244 0.40519 0.40821 0.42120 0.42944 0.43617 0.44833 0.45518 0.46912 0.47357 0.48918 0.49980 0.51338 0.51976 0.53258 0.54144 0.54556 0.55451 0.55621 0.58575 0.62168 0.63580 0.70040 0.75708 0.78635 0.82146 0.83625 0.84724 0.86720 0.87817 0.88716 0.91434 0.92440 0.93682 0.94623 0.96525 0.97032 0.97761 0.98768 0.99656 1.01172 1.01798 1.02662 1.02972 1.04560 1.06396 1.07774 1.08053 1.10635 1.11921 1.13367 1.14311 1.15630 1.16675 1.17545 1.18001 1.19128 1.19316 1.21121 1.22778 1.25475 1.27097 1.30066 1.31936 1.33799 1.36239 1.39702 1.46828 1.53474 1.76545 1.78687 22.42110 22.45199 22.49811 22.53707 22.57123 22.57918 22.60739 22.63463 22.64593 22.67268 22.69139 22.69753 22.70049 22.71686 41.54381 41.56905</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="212">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </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="212">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="212">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   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  H  1S|2S|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</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">-0.7796 0.1289 -1.6874</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8633</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.4652 -105.5195 -98.2506</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8645 10.7741 0.3625</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.2799 -3.7744 3.4945 0.8645 10.7741 0.3625</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-154.0775 10.6962 -5.1051 -3.7887 -10.7964 -52.8740 6.3630 1.0860 -7.1840 -2.2290</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14054.5877 -450.8358 -430.6840 140.3203 500.1849 -172.4349 58.1699 109.7285 45.8536 -2568.8897 -2393.8887 -158.9491 -19.7621 63.3521 -27.1967</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="-4.988611"
                                 y3="0.917876"
                                 z3="0.13617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.066585"
                                 y3="-1.251452"
                                 z3="-0.083475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.552373"
                                 y3="0.725114"
                                 z3="0.020511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.300966"
                                 y3="-0.073387"
                                 z3="0.446885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.843804"
                                 y3="0.096975"
                                 z3="0.527726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.008179"
                                 y3="0.544687"
                                 z3="-0.090832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.269133"
                                 y3="-0.241167"
                                 z3="0.333185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-6.128162"
                                 y3="-0.030982"
                                 z3="0.001844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.581027"
                                 y3="0.369407"
                                 z3="-0.208822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.439846"
                                 y3="-1.259406"
                                 z3="-0.638049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.842019"
                                 y3="-0.41712"
                                 z3="0.214462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.152552"
                                 y3="0.195474"
                                 z3="-0.327919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.219025"
                                 y3="0.632425"
                                 z3="-0.831362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.415131"
                                 y3="-0.59714"
                                 z3="0.106644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="7.692889"
                                 y3="-0.029511"
                                 z3="-0.474291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="8.753788"
                                 y3="0.420881"
                                 z3="0.242376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.613894"
                                 y3="0.791207"
                                 z3="-1.081902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.497501"
                                 y3="1.75955"
                                 z3="0.414177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.252872"
                                 y3="-0.125882"
                                 z3="1.554989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.399827"
                                 y3="-1.115314"
                                 z3="0.085115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.835001"
                                 y3="-0.054903"
                                 z3="1.63058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.038297"
                                 y3="0.592217"
                                 z3="-1.198863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.094785"
                                 y3="1.594126"
                                 z3="0.261898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.316886"
                                 y3="-0.287103"
                                 z3="1.441455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.180387"
                                 y3="-1.290744"
                                 z3="-0.017221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.498818"
                                 y3="-0.290306"
                                 z3="1.01735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.66958"
                                 y3="1.419115"
                                 z3="0.141641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.532836"
                                 y3="0.415503"
                                 z3="-1.317043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.915528"
                                 y3="-2.216935"
                                 z3="-0.364024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.397874"
                                 y3="-1.158409"
                                 z3="-1.74049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.890249"
                                 y3="-0.463708"
                                 z3="1.322589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.754594"
                                 y3="-1.466932"
                                 z3="-0.136643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="5.109171"
                                 y3="0.235581"
                                 z3="-1.436303">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.247279"
                                 y3="1.243934"
                                 z3="0.018963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.821553"
                                 y3="0.925631"
                                 z3="-1.81864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.068382"
                                 y3="-0.058963"
                                 z3="-0.981148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.595305"
                                 y3="1.537568"
                                 z3="-0.325354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.295224"
                                 y3="-1.650935"
                                 z3="-0.225127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.480582"
                                 y3="-0.616241"
                                 z3="1.212154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.73484"
                                 y3="0.019675"
                                 z3="-1.574879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="9.647975"
                                 y3="0.827196"
                                 z3="-0.244096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.75632"
                                 y3="0.395401"
                                 z3="1.339572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                        </bondArray>
                        <formula concise="C14H26O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-14-15-12-13(2)16-14/h3,13-14H,1,4-12H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,15,14,12,11,9,7,6,4,3,10,8,5,2,1/CRV:1.3,3.3/rA:42OOCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s6;s1;s7;s2s8;s9;s11;s8;s12;s14;s15;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.367353 0.000000 2.446587 2.492080 0.000000 3.831171 3.052502 1.544480 0.000000 1.462114 1.497149 1.523029 2.549820 0.000000 5.015846 4.453075 2.569315 1.544350 3.926936 0.000000 6.367226 5.446483 3.954159 2.578079 5.127798 1.545109 0.000000 1.488943 2.397275 3.654900 4.847853 2.347598 6.163981 7.407695 0.000000 7.597320 6.843511 5.150818 3.961804 6.472648 2.581510 1.545198 8.720933 0.000000 2.354482 1.481033 3.565041 4.440050 2.397113 5.764995 6.854962 1.546696 8.195832 0.000000 8.931314 7.958071 6.498505 5.159697 7.709364 3.964417 2.581626 9.979921 1.545281 9.358912 0.000000 10.177447 9.335193 7.730963 6.505421 9.037491 5.161660 3.963414 11.287805 2.580150 10.696342 1.544974 0.000000 2.447927 3.747827 4.744672 6.095532 3.677763 7.265574 8.612094 1.524573 9.823327 2.604203 11.159838 12.389524 0.000000 11.503977 10.503840 9.064872 7.741333 10.291008 6.510899 5.163268 12.556501 3.966622 11.896791 2.581654 1.552801 13.721585 0.000000 12.731483 11.829248 10.284925 9.041014 11.580817 7.715667 6.477766 13.829251 5.134271 13.191216 3.931135 2.554478 14.930869 1.514052 0.000000 13.751793 12.933091 11.312430 10.068972 12.604985 8.752830 7.514427 14.890751 6.189443 14.319837 4.982820 3.653073 16.010260 2.554233 1.357192 0.000000 2.671896 2.698078 1.106105 2.192828 2.141387 2.813940 4.259832 3.768366 5.284638 3.519662 6.694731 7.825668 4.614674 9.212136 10.357247 11.450548 0.000000 2.644113 3.431591 1.108171 2.189160 2.142330 2.830081 4.265790 4.069119 5.302082 4.344959 6.705765 7.843491 5.011443 9.224076 10.384323 11.331948 1.785914 0.000000 4.130161 3.445063 2.183465 1.110388 2.796044 2.179137 2.804747 5.117589 4.249132 4.860560 5.276338 6.684165 6.470292 7.817804 9.173544 10.107182 3.105903 2.530891 0.000000 4.125026 2.675548 2.172490 1.107368 2.763797 2.183814 2.819401 4.851790 4.258873 4.106760 5.289722 6.694956 6.144720 7.832148 9.174388 10.270371 2.543759 3.094837 1.777949 0.000000 2.123765 2.103176 2.201336 2.796928 1.113298 4.253563 5.269735 2.812818 6.687963 3.028702 7.814936 9.201875 4.240896 10.376975 11.718506 12.674032 3.092663 2.561403 2.584210 3.072948 0.000000 5.137507 4.568403 2.797340 2.178497 4.208117 1.110023 2.179696 6.238311 2.809037 5.737573 4.251247 5.278339 7.190238 6.690715 7.789916 8.911077 2.585919 3.164213 3.094278 2.533382 4.779066 0.000000 5.129721 5.053078 2.796586 2.182416 4.221919 1.110514 2.180017 6.436899 2.811212 6.291636 4.253131 5.280636 7.457339 6.691228 7.804445 8.738147 3.128485 2.602018 2.539033 3.099384 4.476137 1.776332 0.000000 6.550956 5.677776 4.244388 2.808557 5.255010 2.180021 1.110249 7.587280 2.180017 7.136044 2.810465 4.251576 8.881047 5.279200 6.662571 7.566145 4.793862 4.449004 2.577311 3.147399 5.160583 3.095319 2.534542 0.000000 6.554241 5.247538 4.242476 2.802583 5.240728 2.179059 1.110078 7.416351 2.180505 6.649353 2.810903 4.252466 8.655145 5.281948 6.649233 7.768748 4.456976 4.797631 3.122419 2.588195 5.421870 2.535155 3.094982 1.775855 0.000000 2.125301 2.837494 4.195139 5.233559 2.727420 6.653291 7.798177 1.111704 9.185984 2.191101 10.372734 11.738831 2.188119 12.949657 14.272265 15.288831 4.546335 4.536107 5.275987 5.248753 2.743609 6.886855 6.899086 7.827202 7.812900 0.000000 7.674579 7.249726 5.269261 4.252761 6.657423 2.811000 2.180476 8.917544 1.110204 8.575848 2.179833 2.807656 9.967453 4.253900 5.264173 6.166377 5.459526 5.185451 4.446369 4.794434 6.833684 3.132620 2.583537 2.535838 3.096169 9.367417 0.000000 7.677003 6.917571 5.267282 4.248352 6.645763 2.809657 2.179773 8.772212 1.110226 8.174962 2.180076 2.808860 9.766357 4.257294 5.247325 6.413428 5.165779 5.487064 4.782598 4.446941 7.032717 2.579907 3.134693 3.095400 2.535731 9.355123 1.775864 0.000000 3.307024 2.104627 4.484900 5.152335 3.231322 6.541521 7.483924 2.226536 8.882832 1.103733 9.938999 11.327993 3.168022 12.445498 13.783541 14.916924 4.523832 5.301032 5.458524 4.669781 3.602975 6.567354 7.144216 7.700118 7.164504 2.441377 9.337057 8.900159 0.000000 2.828482 2.127601 3.840008 4.769333 3.022570 5.903162 7.042049 2.200032 8.266989 1.107853 9.473488 10.730324 2.711124 11.969713 13.200218 14.376907 3.461977 4.644270 5.395122 4.395347 3.876134 5.664196 6.461835 7.481440 6.801522 3.093762 8.675821 8.096460 1.811933 0.000000 9.063692 8.118421 6.679527 5.279007 7.794982 4.252656 2.810461 10.114355 2.180220 9.567021 1.110154 2.179933 11.369124 2.805594 4.228165 5.059978 7.047004 6.824327 5.159440 5.471822 7.742187 4.786039 4.445817 2.582153 3.134075 10.394996 2.535683 3.095681 10.103055 9.804810 0.000000 9.066718 7.824328 6.678892 5.276473 7.786067 4.252568 2.810828 9.987492 2.180507 9.210440 1.110416 2.180474 11.194206 2.809659 4.205990 5.357185 6.822782 7.057073 5.452958 5.171157 7.919524 4.444596 4.787809 3.134456 2.582991 10.385018 3.095798 2.535666 9.701828 9.297053 1.776012 0.000000 10.242236 9.393397 7.814167 6.688178 9.166918 5.284502 4.254911 11.332122 2.813562 10.684285 2.180990 1.109957 12.349407 2.186239 2.769718 4.016905 7.751133 7.975476 7.039465 6.819581 9.459829 5.165269 5.465675 4.789166 4.447336 11.876126 3.137238 2.585362 11.344982 10.603478 3.096168 2.534274 0.000000 10.241753 9.642900 7.816889 6.693129 9.177262 5.286698 4.257923 11.446675 2.815241 10.996045 2.184508 1.108408 12.510225 2.181999 2.801066 3.608730 7.950781 7.771980 6.818191 7.053684 9.315154 5.463072 5.170092 4.451466 4.792234 11.887871 2.586556 3.136784 11.693270 11.053788 2.541065 3.098567 1.775851 0.000000 2.679743 3.916674 4.652804 6.050415 3.880605 7.055188 8.452868 2.170268 9.555596 2.842059 10.938385 12.088613 1.103935 13.462369 14.607827 15.719218 4.273786 4.937441 6.595246 6.097939 4.666698 6.819666 7.253362 8.850601 8.496381 3.102499 9.704012 9.381707 3.579457 2.525112 11.249013 10.973075 11.956778 12.212077 0.000000 3.418713 4.271091 5.660781 6.916458 4.488661 8.147876 9.431323 2.175203 10.685967 2.909980 11.975617 13.239506 1.105378 14.534272 15.769446 16.873430 5.521266 6.024005 7.272389 6.835380 4.974199 8.059385 8.421113 9.695581 9.380094 2.551674 10.897210 10.617144 3.110058 2.986133 12.185231 11.936428 13.188700 13.416579 1.795940 0.000000 2.718801 4.504332 5.119655 6.542953 4.108140 7.671622 9.065089 2.172537 10.243824 3.544975 11.615704 12.818310 1.103138 14.178714 15.369021 16.397017 5.093513 5.155947 6.821233 6.752053 4.527862 7.665838 7.712688 9.267048 9.225350 2.519178 10.276185 10.238248 4.113325 3.754944 11.774496 11.742353 12.819247 12.850555 1.789710 1.789630 0.000000 11.578181 10.370475 9.164383 7.787321 10.316097 6.660760 5.249833 12.530614 4.228156 11.748858 2.780963 2.173820 13.719190 1.111275 2.155126 3.248925 9.277419 9.452626 7.903692 7.719906 10.421728 6.789211 7.015202 5.424148 5.131717 12.926042 4.764978 4.429223 12.224652 11.801163 3.096585 2.548821 2.536259 3.088370 13.462088 14.471320 14.252137 0.000000 11.621258 10.645416 9.209426 7.837909 10.371599 6.703546 5.298345 12.680213 4.265818 12.080294 2.827906 2.189606 13.907349 1.107611 2.158249 2.680216 9.484361 9.321326 7.756564 7.976223 10.339314 7.054726 6.824010 5.179254 5.482552 12.984953 4.451113 4.800629 12.598020 12.251930 2.597169 3.158154 3.101724 2.530809 13.729890 14.723908 14.322480 1.780653 0.000000 12.869370 11.963013 10.434063 9.259697 11.768259 7.885387 6.746415 13.952471 5.343240 13.269742 4.306575 2.872982 14.984871 2.224773 1.102485 2.121706 10.389157 10.568080 9.518205 9.353391 12.005905 7.803260 8.013931 7.098065 6.863261 14.471101 5.528267 5.223410 13.885286 13.186489 4.838374 4.485631 2.638173 3.197984 14.586595 15.814567 15.455700 2.585588 3.121716 0.000000 14.641806 13.872121 12.203644 11.007625 13.533552 9.645153 8.466383 15.801375 7.081848 15.236517 5.955479 4.540367 16.878344 3.550075 2.146927 1.096046 12.290511 12.198983 11.089343 11.222106 13.641229 9.736050 9.597273 8.572619 8.731391 16.234499 7.014068 7.207351 15.858870 15.249899 6.105108 6.325070 4.729916 4.428204 16.544916 17.753811 17.258098 4.169224 3.773136 2.466406 0.000000 13.807399 13.006309 11.390135 10.107702 12.629777 8.865569 7.581292 14.950556 6.366509 14.428461 5.106507 3.975882 16.123919 2.826024 2.145119 1.097495 11.631937 11.373906 10.025071 10.344237 12.602730 9.155746 8.810250 7.471370 7.879005 15.273940 6.287402 6.766813 14.999655 14.568539 4.941356 5.537576 4.586144 3.844136 15.903634 16.990078 16.475805 3.562691 2.493720 3.111048 1.868021 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.9940549 0.0861552 0.0853154</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= 196 197 197 197 197 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 11026 NPrTT= 54370 LenC2= 8331 LenP2D= 26200.</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= 212 RedAO= T EigKep= 1.21D-03 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 195 195 196 196 196 MxSgAt= 42 MxSgA2= 42.</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">-698.143621434447</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.278509929928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134888495481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.533942378684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.255432448756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.535549276129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001606897445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.539871208276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004321932147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.539934504531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063296255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.539938896095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004391564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.539880989969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000057906126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.539880927781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000062189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.539881159127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000231346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.539881216632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.539881222348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.539881222543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.539881222529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-698.539881223</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.955293896055e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.722451382153e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.280198824926e+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=259882033.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156010 IEndB=      156010 NGot=   939524096 MDV=   684473756</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473756 LenY=   684428371</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=  22578 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">-3.06720919e-01 5.07257713e-02 -6.63877547e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 8 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">-0.006120808 0.017521250 0.018404865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012373311 -0.022667732 0.012571515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003349957 0.001787978 0.006365857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000156706 -0.000164662 -0.004343396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003056161 0.006903147 -0.000119980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000107787 -0.004427147 0.004399114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000472664 0.004425169 -0.004407894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011784012 0.001815323 -0.002622054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000566540 -0.004514686 0.004458979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004134025 -0.010391749 -0.003178604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000198337 0.004375125 -0.004247117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000220908 -0.002744543 0.003196988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004000865 0.007983264 -0.004771207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000640090 -0.002992216 0.001624936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014905972 -0.007338136 -0.000997464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022353156 0.008248370 0.003335094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001185021 -0.002450888 -0.000286131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000665873 -0.001145714 0.002985023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000025941 0.001587130 0.001297170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000117572 0.000773394 -0.000746410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007342550 0.002555983 -0.000813279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000159204 -0.001373508 -0.001527766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000190366 0.001495020 0.001406164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000118268 0.001421428 0.001417653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000226650 -0.001144243 -0.001445454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000709970 -0.002656784 -0.008146357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000171494 0.001302164 0.001430264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000176106 -0.001387509 -0.001528275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004456536 0.000973812 -0.005202256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004815495 0.003104403 -0.007252295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000219921 0.001356232 0.001330890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055247 -0.001488127 -0.001462392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000191836 -0.001315400 -0.001604428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000127413 0.000448962 0.001159950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004978838 -0.002794502 -0.001071022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004780684 -0.002792737 -0.005572714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002439714 0.002116913 0.001750647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003060648 -0.000408991 -0.001657420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001424262 0.001202881 -0.001139266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002099104 0.001509742 -0.006400381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007764033 0.004899820 -0.009549783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003365415 -0.003608239 0.012958236</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.022667732</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005590987</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">-698.554126354985</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.554155735930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029380944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.554155833212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.554156010460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.554156051024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.554156054821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.554156054998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.554156055040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-698.554156055</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">6.948350306546e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.673815887819e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.256396366551e+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=259882033.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156010 IEndB=      156010 NGot=   939524096 MDV=   684473756</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473756 LenY=   684428371</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=  22578 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="212">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="212">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="212">-18.768858 -18.759689 -9.986939 -9.959236 -9.945370 -9.899463 -9.895687 -9.891425 -9.888592 -9.887129 -9.885025 -9.884677 -9.884475 -9.883589 -9.883366 -9.882699 -0.977176 -0.889302 -0.735234 -0.728107 -0.712967 -0.692650 -0.666088 -0.635938 -0.615290 -0.586189 -0.548048 -0.540173 -0.518101 -0.509439 -0.506425 -0.488259 -0.459114 -0.435660 -0.426129 -0.417051 -0.408096 -0.397313 -0.387258 -0.376594 -0.372891 -0.367321 -0.366896 -0.358067 -0.346884 -0.340741 -0.334475 -0.327898 -0.318538 -0.310752 -0.304050 -0.293744 -0.290839 -0.286001 -0.282090 -0.275808 -0.274216 -0.269958 -0.265835 -0.260229 -0.219268 -0.216400 -0.200628 -0.016571 0.045933 0.061893 0.087637 0.090505 0.095933 0.099758 0.106254 0.109150 0.112784 0.118075 0.121405 0.127149 0.129175 0.138877 0.141461 0.146117 0.148954 0.153073 0.156370 0.162333 0.168916 0.176170 0.177549 0.180318 0.185485 0.189498 0.191368 0.192108 0.196904 0.199290 0.199878 0.210514 0.213311 0.221406 0.231003 0.232973 0.237115 0.242586 0.247979 0.256842 0.266136 0.272282 0.276292 0.282685 0.289305 0.298397 0.304404 0.310403 0.311735 0.313418 0.315619 0.323305 0.327453 0.343095 0.347195 0.354623 0.355301 0.363763 0.369922 0.373631 0.381615 0.387368 0.402102 0.407234 0.413980 0.429882 0.438621 0.447171 0.458345 0.470439 0.475266 0.483533 0.497522 0.503117 0.509076 0.524828 0.532872 0.547705 0.553250 0.565917 0.573175 0.602700 0.620271 0.703708 0.758906 0.802060 0.815158 0.835669 0.845454 0.852001 0.875669 0.885899 0.903527 0.924725 0.935177 0.948850 0.959410 0.976202 0.982300 0.984101 1.003297 1.006720 1.011310 1.028228 1.030640 1.039395 1.055011 1.071441 1.076524 1.088585 1.110125 1.120172 1.128836 1.144976 1.156799 1.161636 1.175150 1.178334 1.179714 1.194695 1.207261 1.218919 1.248124 1.282535 1.292038 1.324059 1.362448 1.383457 1.457507 1.552101 1.728323 1.805954 22.418835 22.452162 22.496056 22.533533 22.572868 22.579829 22.608695 22.621639 22.642378 22.668127 22.683584 22.690531 22.695871 22.698347 41.536389 41.561102</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="212">29.116970 29.117736 15.960471 15.959538 15.958550 15.957197 15.956118 15.957581 15.956065 15.958314 15.957043 15.958133 15.958107 15.958108 15.958154 15.957950 2.259345 2.767630 1.405422 1.386478 1.420451 1.449182 1.473778 1.497201 1.552562 1.563535 1.570173 1.570652 1.491963 1.167380 1.280652 1.241325 1.223777 1.315328 0.876663 1.072447 1.095485 1.104568 1.209899 1.192123 1.287087 1.138390 1.189616 1.156043 1.273746 1.195605 1.206981 1.239154 1.274417 1.237564 1.295661 1.282260 1.596377 1.208808 1.375520 1.227259 1.346026 1.128845 1.779082 1.557555 2.226263 1.161046 2.200155 1.313199 1.935004 2.046094 0.914556 1.133486 1.250491 1.163554 1.398779 1.249652 1.138771 1.107315 1.103418 1.288517 1.133211 1.241367 1.197612 1.303387 1.303305 1.332367 1.418026 1.159751 1.013259 1.117886 1.185144 1.244316 1.463056 1.413225 1.432889 1.434593 1.073598 1.069099 1.087971 1.255435 1.200013 1.321081 1.491598 1.409934 1.534857 1.349185 1.473431 1.644838 1.337306 1.559046 1.383143 1.856132 1.420502 1.395276 1.387306 1.070131 1.489044 1.202941 1.252991 1.548742 1.561308 1.592410 1.612383 1.579722 1.940381 1.718542 1.692394 1.827668 1.652144 1.880801 2.003182 2.102614 2.189574 2.125713 1.953285 1.956262 2.035538 1.830999 1.894731 2.195125 2.618717 2.191598 1.810735 2.221731 2.057245 1.589545 1.489783 1.439240 2.181456 2.613739 1.824813 2.241139 2.100050 2.646414 2.684068 3.017488 2.721088 2.833628 2.905538 2.781923 2.916323 2.962014 2.968094 3.030878 3.007118 2.989831 2.994647 2.764237 2.983936 2.766245 3.019814 3.005092 3.009140 2.712988 2.647217 2.645436 2.584010 2.623244 2.659894 2.581915 2.634108 2.673908 2.606021 2.611790 2.616977 2.635006 2.591827 2.723180 2.658989 2.745620 2.719994 2.862746 2.766632 2.844970 2.868068 2.796268 2.821528 2.852032 5.152810 5.159051 57.400307 57.403913 57.416277 57.413236 57.410467 57.395006 57.409520 57.383583 57.404138 57.392590 57.376474 57.379067 57.372582 57.388633 105.843776 105.847477</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.948350306546D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5084.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jan  6 00:33:56 2018</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O 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="42">-0.264775 -0.246660 -0.385433 -0.385019 -0.049457 -0.388076 -0.393348 -0.049879 -0.394058 -0.347984 -0.382731 -0.389972 -0.702441 -0.460361 -0.028525 -0.620716 0.201081 0.221431 0.197052 0.221027 0.232683 0.198590 0.196713 0.199261 0.201307 0.233404 0.199839 0.197549 0.225184 0.210708 0.199592 0.195533 0.197114 0.212300 0.222129 0.213999 0.239948 0.205042 0.208726 0.218567 0.217321 0.223334</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="58">-9.89946 -9.89569 -9.89142 -9.88859 -9.88713 -9.88503 -9.88468 -9.88448 -9.88359 -9.88337 -9.88270 -0.97718 -0.88930 -0.73523 -0.72811 -0.71297 -0.69265 -0.66609 -0.63594 -0.61529 -0.58619 -0.54805 -0.54017 -0.51810 -0.50944 -0.50642 -0.48826 -0.45911 -0.43566 -0.42613 -0.41705 -0.40810 -0.39731 -0.38726 -0.37659 -0.37289 -0.36732 -0.36690 -0.35807 -0.34688 -0.34074 -0.33447 -0.32790 -0.31854 -0.31075 -0.30405 -0.29374 -0.29084 -0.28600 -0.28209 -0.27581 -0.27422 -0.26996 -0.26584 -0.26023 -0.21927 -0.21640 -0.20063</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.01657 0.04593 0.06189 0.08764 0.09051 0.09593 0.09976 0.10625 0.10915 0.11278 0.11807 0.12140 0.12715 0.12917 0.13888 0.14146 0.14612 0.14895 0.15307 0.15637 0.16233 0.16892 0.17617 0.17755 0.18032 0.18549 0.18950 0.19137 0.19211 0.19690 0.19929 0.19988 0.21051 0.21331 0.22141 0.23100 0.23297 0.23712 0.24259 0.24798 0.25684 0.26614 0.27228 0.27629 0.28268 0.28930 0.29840 0.30440 0.31040 0.31173 0.31342 0.31562 0.32330 0.32745 0.34310 0.34719 0.35462 0.35530 0.36376 0.36992 0.37363 0.38161 0.38737 0.40210 0.40723 0.41398 0.42988 0.43862 0.44717 0.45834 0.47044 0.47527 0.48353 0.49752 0.50312 0.50908 0.52483 0.53287 0.54771 0.55325 0.56592 0.57318 0.60270 0.62027 0.70371 0.75891 0.80206 0.81516 0.83567 0.84545 0.85200 0.87567 0.88590 0.90353 0.92473 0.93518 0.94885 0.95941 0.97620 0.98230 0.98410 1.00330 1.00672 1.01131 1.02823 1.03064 1.03940 1.05501 1.07144 1.07652 1.08858 1.11012 1.12017 1.12884 1.14498 1.15680 1.16164 1.17515 1.17833 1.17971 1.19470 1.20726 1.21892 1.24812 1.28254 1.29204 1.32406 1.36245 1.38346 1.45751 1.55210 1.72832 1.80595 22.41883 22.45216 22.49606 22.53353 22.57287 22.57983 22.60870 22.62164 22.64238 22.66813 22.68358 22.69053 22.69587 22.69835 41.53639 41.56110</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="212">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="212">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="212">-18.76886 -18.75969 -9.98694 -9.95924 -9.94537 -9.89946 -9.89569 -9.89142 -9.88859 -9.88713 -9.88503 -9.88468 -9.88448 -9.88359 -9.88337 -9.88270 -0.97718 -0.88930 -0.73523 -0.72811 -0.71297 -0.69265 -0.66609 -0.63594 -0.61529 -0.58619 -0.54805 -0.54017 -0.51810 -0.50944 -0.50642 -0.48826 -0.45911 -0.43566 -0.42613 -0.41705 -0.40810 -0.39731 -0.38726 -0.37659 -0.37289 -0.36732 -0.36690 -0.35807 -0.34688 -0.34074 -0.33447 -0.32790 -0.31854 -0.31075 -0.30405 -0.29374 -0.29084 -0.28600 -0.28209 -0.27581 -0.27422 -0.26996 -0.26584 -0.26023 -0.21927 -0.21640 -0.20063 -0.01657 0.04593 0.06189 0.08764 0.09051 0.09593 0.09976 0.10625 0.10915 0.11278 0.11807 0.12140 0.12715 0.12917 0.13888 0.14146 0.14612 0.14895 0.15307 0.15637 0.16233 0.16892 0.17617 0.17755 0.18032 0.18549 0.18950 0.19137 0.19211 0.19690 0.19929 0.19988 0.21051 0.21331 0.22141 0.23100 0.23297 0.23712 0.24259 0.24798 0.25684 0.26614 0.27228 0.27629 0.28268 0.28930 0.29840 0.30440 0.31040 0.31173 0.31342 0.31562 0.32330 0.32745 0.34310 0.34719 0.35462 0.35530 0.36376 0.36992 0.37363 0.38161 0.38737 0.40210 0.40723 0.41398 0.42988 0.43862 0.44717 0.45834 0.47044 0.47527 0.48353 0.49752 0.50312 0.50908 0.52483 0.53287 0.54771 0.55325 0.56592 0.57318 0.60270 0.62027 0.70371 0.75891 0.80206 0.81516 0.83567 0.84545 0.85200 0.87567 0.88590 0.90353 0.92473 0.93518 0.94885 0.95941 0.97620 0.98230 0.98410 1.00330 1.00672 1.01131 1.02823 1.03064 1.03940 1.05501 1.07144 1.07652 1.08858 1.11012 1.12017 1.12884 1.14498 1.15680 1.16164 1.17515 1.17833 1.17971 1.19470 1.20726 1.21892 1.24812 1.28254 1.29204 1.32406 1.36245 1.38346 1.45751 1.55210 1.72832 1.80595 22.41883 22.45216 22.49606 22.53353 22.57287 22.57983 22.60870 22.62164 22.64238 22.66813 22.68358 22.69053 22.69587 22.69835 41.53639 41.56110</array>
                        <matrix cols="212"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="212">0.58056 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08879 0.08626 -0.00510 0.00575 0.01248 0.01744 -0.01856 0.01485 0.00473 0.01689 0.00814 0.03691 -0.00899 -0.00547 -0.00334 0.00028 -0.00806 0.01078 0.00759 0.01560 0.01101 0.00038 0.01282 -0.00989 0.02158 0.00025 0.00058 0.00713 0.00839 0.00456 -0.00360 -0.00200 -0.00051 0.00362 0.00984 0.00116 -0.02418 -0.00090 -0.01864 -0.00588 0.01038 0.00440 -0.00825 0.00456 0.00267 0.00076 0.00366 -0.00030 0.00525 -0.05456 0.00212 -0.00359 0.00230 0.01136 -0.01827 -0.00766 -0.00693 0.00671 0.00870 -0.01148 -0.00093 -0.00683 -0.00656 0.00104 -0.00748 0.00253 0.00208 0.00000 -0.00183 -0.00599 -0.00624 0.00102 -0.00241 0.00115 0.01316 -0.00880 0.00595 0.00326 -0.00106 -0.00947 -0.00215 -0.00498 -0.00348 -0.00546 -0.00333 0.00701 0.00333 0.00135 0.00083 0.00742 -0.00167 0.00670 0.00099 -0.00514 0.00105 0.00142 0.00495 0.00054 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                        x3="-7.59530535"
                        y3="1.53756761"
                        z3="-0.32535395"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.2952241"
                        y3="-1.65093475"
                        z3="-0.22512674"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.48058189"
                        y3="-0.61624113"
                        z3="1.21215438"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.73484023"
                        y3="0.0196752"
                        z3="-1.57487937"/>
                  <atom elementType="H"
                        id="a41"
                        x3="9.64797493"
                        y3="0.82719644"
                        z3="-0.24409606"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.75631954"
                        y3="0.3954011"
                        z3="1.33957226"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-14-15-12-13(2)16-14/h3,13-14H,1,4-12H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,15,14,12,11,9,7,6,4,3,10,8,5,2,1/CRV:1.3,3.3/rA:42OOCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s6;s1;s7;s2s8;s9;s11;s8;s12;s14;s15;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s16;s16;/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">000229133</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H26O2)]</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="-4.98861"
                        y3="0.91788"
                        z3="0.13617"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.06658"
                        y3="-1.25145"
                        z3="-0.08348"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.55237"
                        y3="0.72511"
                        z3="0.02051"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.30097"
                        y3="-0.07339"
                        z3="0.44689"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.8438"
                        y3="0.09698"
                        z3="0.52773"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.00818"
                        y3="0.54469"
                        z3="-0.09083"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.26913"
                        y3="-0.24117"
                        z3="0.33319"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-6.12816"
                        y3="-0.03098"
                        z3="0.00184"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.58103"
                        y3="0.36941"
                        z3="-0.20882"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.43985"
                        y3="-1.25941"
                        z3="-0.63805"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.84202"
                        y3="-0.41712"
                        z3="0.21446"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.15255"
                        y3="0.19547"
                        z3="-0.32792"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-7.21903"
                        y3="0.63243"
                        z3="-0.83136"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.41513"
                        y3="-0.59714"
                        z3="0.10664"/>
                  <atom elementType="C"
                        id="a15"
                        x3="7.69289"
                        y3="-0.02951"
                        z3="-0.47429"/>
                  <atom elementType="C"
                        id="a16"
                        x3="8.75379"
                        y3="0.42088"
                        z3="0.24238"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.61389"
                        y3="0.79121"
                        z3="-1.0819"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.4975"
                        y3="1.75955"
                        z3="0.41418"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.25287"
                        y3="-0.12588"
                        z3="1.55499"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.39983"
                        y3="-1.11531"
                        z3="0.08512"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.8350"
                        y3="-0.0549"
                        z3="1.63058"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.0383"
                        y3="0.59222"
                        z3="-1.19886"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.09479"
                        y3="1.59413"
                        z3="0.2619"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.31689"
                        y3="-0.2871"
                        z3="1.44146"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.18039"
                        y3="-1.29074"
                        z3="-0.01722"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.49882"
                        y3="-0.29031"
                        z3="1.01735"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.66958"
                        y3="1.41912"
                        z3="0.14164"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.53284"
                        y3="0.4155"
                        z3="-1.31704"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.91553"
                        y3="-2.21693"
                        z3="-0.36402"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.39787"
                        y3="-1.15841"
                        z3="-1.74049"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.89025"
                        y3="-0.46371"
                        z3="1.32259"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.75459"
                        y3="-1.46693"
                        z3="-0.13664"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.10917"
                        y3="0.23558"
                        z3="-1.4363"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.24728"
                        y3="1.24393"
                        z3="0.01896"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.82155"
                        y3="0.92563"
                        z3="-1.81864"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.06838"
                        y3="-0.05896"
                        z3="-0.98115"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.5953"
                        y3="1.53757"
                        z3="-0.32535"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.29522"
                        y3="-1.65094"
                        z3="-0.22513"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.48058"
                        y3="-0.61624"
                        z3="1.21215"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.73484"
                        y3="0.01968"
                        z3="-1.57488"/>
                  <atom elementType="H"
                        id="a41"
                        x3="9.64798"
                        y3="0.8272"
                        z3="-0.2441"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.75632"
                        y3="0.3954"
                        z3="1.33957"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
               </bondArray>
               <formula concise="C14H26O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</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/C14H26O2/c1-3-4-5-6-7-8-9-10-11-14-15-12-13(2)16-14/h3,13-14H,1,4-12H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,15,14,12,11,9,7,6,4,3,10,8,5,2,1/CRV:1.3,3.3/rA:42OOCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s6;s1;s7;s2s8;s9;s11;s8;s12;s14;s15;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s16;s16;/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-6141.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=000229133-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">000229133</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 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="42">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="42">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="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000105 0.000020 0.025251 0.006550</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.346649e-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">1024.0303446255</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="-4.988611"
                                 y3="0.917876"
                                 z3="0.13617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.066585"
                                 y3="-1.251452"
                                 z3="-0.083475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.552373"
                                 y3="0.725114"
                                 z3="0.020511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.300966"
                                 y3="-0.073387"
                                 z3="0.446885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.843804"
                                 y3="0.096975"
                                 z3="0.527726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.008179"
                                 y3="0.544687"
                                 z3="-0.090832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.269133"
                                 y3="-0.241167"
                                 z3="0.333185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-6.128162"
                                 y3="-0.030982"
                                 z3="0.001844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.581027"
                                 y3="0.369407"
                                 z3="-0.208822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.439846"
                                 y3="-1.259406"
                                 z3="-0.638049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.842019"
                                 y3="-0.41712"
                                 z3="0.214462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.152552"
                                 y3="0.195474"
                                 z3="-0.327919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.219025"
                                 y3="0.632425"
                                 z3="-0.831362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.415131"
                                 y3="-0.59714"
                                 z3="0.106644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="7.692889"
                                 y3="-0.029511"
                                 z3="-0.474291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="8.753788"
                                 y3="0.420881"
                                 z3="0.242376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.613894"
                                 y3="0.791207"
                                 z3="-1.081902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.497501"
                                 y3="1.75955"
                                 z3="0.414177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.252872"
                                 y3="-0.125882"
                                 z3="1.554989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.399827"
                                 y3="-1.115314"
                                 z3="0.085115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.835001"
                                 y3="-0.054903"
                                 z3="1.63058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.038297"
                                 y3="0.592217"
                                 z3="-1.198863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.094785"
                                 y3="1.594126"
                                 z3="0.261898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.316886"
                                 y3="-0.287103"
                                 z3="1.441455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.180387"
                                 y3="-1.290744"
                                 z3="-0.017221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.498818"
                                 y3="-0.290306"
                                 z3="1.01735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.66958"
                                 y3="1.419115"
                                 z3="0.141641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.532836"
                                 y3="0.415503"
                                 z3="-1.317043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.915528"
                                 y3="-2.216935"
                                 z3="-0.364024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.397874"
                                 y3="-1.158409"
                                 z3="-1.74049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.890249"
                                 y3="-0.463708"
                                 z3="1.322589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.754594"
                                 y3="-1.466932"
                                 z3="-0.136643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.109171"
                                 y3="0.235581"
                                 z3="-1.436303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.247279"
                                 y3="1.243934"
                                 z3="0.018963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.821553"
                                 y3="0.925631"
                                 z3="-1.81864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.068382"
                                 y3="-0.058963"
                                 z3="-0.981148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.595305"
                                 y3="1.537568"
                                 z3="-0.325354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.295224"
                                 y3="-1.650935"
                                 z3="-0.225127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.480582"
                                 y3="-0.616241"
                                 z3="1.212154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.73484"
                                 y3="0.019675"
                                 z3="-1.574879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="9.647975"
                                 y3="0.827196"
                                 z3="-0.244096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.75632"
                                 y3="0.395401"
                                 z3="1.339572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                        </bondArray>
                        <formula concise="C14H26O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-14-15-12-13(2)16-14/h3,13-14H,1,4-12H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,15,14,12,11,9,7,6,4,3,10,8,5,2,1/CRV:1.3,3.3/rA:42OOCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s6;s1;s7;s2s8;s9;s11;s8;s12;s14;s15;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.367353 0.000000 2.446587 2.492080 0.000000 3.831171 3.052502 1.544480 0.000000 1.462114 1.497148 1.523030 2.549820 0.000000 5.015846 4.453074 2.569315 1.544350 3.926937 0.000000 6.367225 5.446482 3.954159 2.578078 5.127798 1.545109 0.000000 1.488943 2.397275 3.654900 4.847853 2.347598 6.163981 7.407695 0.000000 7.597319 6.843511 5.150817 3.961804 6.472648 2.581510 1.545198 8.720933 0.000000 2.354482 1.481034 3.565042 4.440051 2.397113 5.764996 6.854962 1.546696 8.195833 0.000000 8.931314 7.958071 6.498505 5.159696 7.709365 3.964418 2.581627 9.979921 1.545281 9.358912 0.000000 10.177447 9.335193 7.730963 6.505421 9.037491 5.161660 3.963415 11.287805 2.580151 10.696343 1.544974 0.000000 2.447927 3.747827 4.744673 6.095532 3.677763 7.265574 8.612094 1.524573 9.823327 2.604203 11.159838 12.389524 0.000000 11.503977 10.503839 9.064872 7.741333 10.291008 6.510899 5.163268 12.556501 3.966621 11.896791 2.581654 1.552800 13.721585 0.000000 12.731483 11.829248 10.284925 9.041013 11.580817 7.715667 6.477766 13.829250 5.134271 13.191216 3.931135 2.554477 14.930869 1.514052 0.000000 13.751793 12.933091 11.312429 10.068972 12.604986 8.752830 7.514427 14.890751 6.189443 14.319838 4.982820 3.653073 16.010260 2.554233 1.357192 0.000000 2.671895 2.698078 1.106105 2.192827 2.141387 2.813940 4.259832 3.768366 5.284637 3.519662 6.694731 7.825667 4.614674 9.212136 10.357246 11.450548 0.000000 2.644113 3.431591 1.108170 2.189161 2.142331 2.830081 4.265789 4.069118 5.302082 4.344959 6.705766 7.843491 5.011444 9.224076 10.384323 11.331948 1.785914 0.000000 4.130160 3.445062 2.183465 1.110389 2.796044 2.179137 2.804747 5.117589 4.249132 4.860560 5.276338 6.684166 6.470292 7.817804 9.173544 10.107183 3.105902 2.530891 0.000000 4.125026 2.675547 2.172490 1.107368 2.763797 2.183814 2.819401 4.851790 4.258872 4.106761 5.289722 6.694956 6.144720 7.832148 9.174388 10.270371 2.543759 3.094837 1.777949 0.000000 2.123765 2.103175 2.201337 2.796928 1.113298 4.253563 5.269735 2.812817 6.687963 3.028701 7.814936 9.201876 4.240896 10.376975 11.718506 12.674032 3.092663 2.561402 2.584210 3.072947 0.000000 5.137507 4.568403 2.797340 2.178497 4.208118 1.110023 2.179696 6.238311 2.809036 5.737574 4.251247 5.278339 7.190238 6.690714 7.789916 8.911077 2.585919 3.164214 3.094279 2.533382 4.779066 0.000000 5.129721 5.053078 2.796586 2.182416 4.221920 1.110514 2.180017 6.436899 2.811212 6.291636 4.253131 5.280636 7.457339 6.691227 7.804445 8.738147 3.128485 2.602019 2.539034 3.099384 4.476137 1.776332 0.000000 6.550957 5.677776 4.244388 2.808557 5.255011 2.180021 1.110249 7.587280 2.180017 7.136045 2.810465 4.251576 8.881048 5.279199 6.662571 7.566145 4.793862 4.449004 2.577312 3.147399 5.160584 3.095320 2.534543 0.000000 6.554240 5.247537 4.242476 2.802582 5.240728 2.179059 1.110078 7.416350 2.180506 6.649353 2.810904 4.252467 8.655145 5.281948 6.649233 7.768749 4.456976 4.797630 3.122418 2.588195 5.421869 2.535155 3.094982 1.775856 0.000000 2.125302 2.837494 4.195139 5.233560 2.727420 6.653292 7.798177 1.111705 9.185984 2.191101 10.372734 11.738831 2.188119 12.949657 14.272265 15.288831 4.546335 4.536107 5.275987 5.248753 2.743608 6.886855 6.899086 7.827203 7.812900 0.000000 7.674579 7.249726 5.269260 4.252760 6.657423 2.811000 2.180476 8.917544 1.110204 8.575849 2.179834 2.807656 9.967453 4.253900 5.264174 6.166377 5.459526 5.185451 4.446369 4.794434 6.833684 3.132620 2.583536 2.535839 3.096170 9.367417 0.000000 7.677003 6.917571 5.267282 4.248352 6.645763 2.809657 2.179774 8.772212 1.110226 8.174962 2.180075 2.808859 9.766357 4.257293 5.247325 6.413428 5.165779 5.487064 4.782599 4.446941 7.032717 2.579907 3.134693 3.095400 2.535732 9.355123 1.775865 0.000000 3.307024 2.104627 4.484900 5.152335 3.231321 6.541521 7.483924 2.226536 8.882832 1.103732 9.938999 11.327993 3.168022 12.445498 13.783541 14.916924 4.523832 5.301032 5.458523 4.669781 3.602974 6.567354 7.144216 7.700118 7.164504 2.441377 9.337057 8.900159 0.000000 2.828482 2.127601 3.840008 4.769333 3.022569 5.903162 7.042048 2.200032 8.266988 1.107853 9.473488 10.730324 2.711124 11.969712 13.200218 14.376907 3.461977 4.644269 5.395121 4.395346 3.876133 5.664196 6.461835 7.481440 6.801521 3.093762 8.675820 8.096460 1.811933 0.000000 9.063692 8.118421 6.679527 5.279008 7.794982 4.252656 2.810462 10.114355 2.180221 9.567022 1.110154 2.179933 11.369124 2.805594 4.228165 5.059977 7.047004 6.824327 5.159441 5.471822 7.742188 4.786039 4.445817 2.582153 3.134076 10.394996 2.535684 3.095681 10.103056 9.804810 0.000000 9.066718 7.824327 6.678892 5.276472 7.786067 4.252568 2.810828 9.987492 2.180507 9.210440 1.110416 2.180474 11.194206 2.809659 4.205990 5.357185 6.822781 7.057073 5.452958 5.171157 7.919524 4.444595 4.787809 3.134455 2.582992 10.385018 3.095798 2.535665 9.701828 9.297052 1.776012 0.000000 10.242236 9.393397 7.814167 6.688177 9.166918 5.284502 4.254911 11.332121 2.813562 10.684285 2.180990 1.109957 12.349407 2.186239 2.769718 4.016906 7.751132 7.975476 7.039465 6.819581 9.459829 5.165268 5.465675 4.789166 4.447337 11.876126 3.137238 2.585362 11.344981 10.603477 3.096169 2.534274 0.000000 10.241753 9.642899 7.816889 6.693128 9.177262 5.286697 4.257923 11.446675 2.815241 10.996046 2.184508 1.108408 12.510225 2.181999 2.801066 3.608730 7.950780 7.771980 6.818191 7.053683 9.315154 5.463071 5.170092 4.451466 4.792235 11.887870 2.586556 3.136784 11.693270 11.053787 2.541065 3.098567 1.775852 0.000000 2.679742 3.916674 4.652804 6.050415 3.880605 7.055188 8.452867 2.170268 9.555596 2.842058 10.938384 12.088613 1.103935 13.462368 14.607827 15.719218 4.273786 4.937440 6.595245 6.097938 4.666697 6.819666 7.253362 8.850601 8.496380 3.102499 9.704011 9.381707 3.579457 2.525112 11.249013 10.973074 11.956777 12.212076 0.000000 3.418714 4.271092 5.660782 6.916459 4.488661 8.147877 9.431323 2.175203 10.685967 2.909980 11.975617 13.239507 1.105378 14.534272 15.769446 16.873431 5.521266 6.024005 7.272389 6.835380 4.974199 8.059386 8.421114 9.695582 9.380094 2.551675 10.897211 10.617145 3.110059 2.986134 12.185232 11.936429 13.188701 13.416579 1.795940 0.000000 2.718801 4.504332 5.119655 6.542953 4.108140 7.671622 9.065089 2.172537 10.243823 3.544975 11.615704 12.818310 1.103139 14.178714 15.369021 16.397016 5.093513 5.155947 6.821232 6.752053 4.527861 7.665838 7.712687 9.267048 9.225349 2.519179 10.276185 10.238248 4.113325 3.754944 11.774497 11.742352 12.819247 12.850554 1.789710 1.789631 0.000000 11.578180 10.370474 9.164383 7.787320 10.316097 6.660760 5.249833 12.530614 4.228156 11.748858 2.780963 2.173820 13.719190 1.111276 2.155126 3.248926 9.277419 9.452626 7.903692 7.719906 10.421729 6.789211 7.015202 5.424148 5.131717 12.926042 4.764979 4.429222 12.224652 11.801163 3.096585 2.548821 2.536259 3.088371 13.462088 14.471321 14.252136 0.000000 11.621258 10.645416 9.209426 7.837909 10.371599 6.703546 5.298346 12.680213 4.265818 12.080295 2.827906 2.189605 13.907349 1.107611 2.158249 2.680216 9.484361 9.321326 7.756565 7.976223 10.339315 7.054726 6.824010 5.179254 5.482553 12.984953 4.451113 4.800628 12.598020 12.251929 2.597169 3.158154 3.101724 2.530809 13.729890 14.723909 14.322479 1.780653 0.000000 12.869369 11.963013 10.434063 9.259697 11.768259 7.885387 6.746415 13.952471 5.343240 13.269742 4.306575 2.872982 14.984871 2.224772 1.102485 2.121706 10.389157 10.568080 9.518205 9.353391 12.005905 7.803259 8.013931 7.098064 6.863261 14.471101 5.528267 5.223409 13.885285 13.186489 4.838374 4.485631 2.638173 3.197984 14.586595 15.814567 15.455700 2.585587 3.121715 0.000000 14.641806 13.872121 12.203644 11.007625 13.533552 9.645153 8.466383 15.801375 7.081848 15.236517 5.955478 4.540366 16.878344 3.550075 2.146928 1.096046 12.290510 12.198983 11.089343 11.222106 13.641230 9.736050 9.597273 8.572619 8.731391 16.234500 7.014069 7.207351 15.858870 15.249898 6.105108 6.325070 4.729916 4.428205 16.544916 17.753812 17.258098 4.169224 3.773136 2.466406 0.000000 13.807400 13.006309 11.390135 10.107703 12.629777 8.865569 7.581293 14.950556 6.366510 14.428461 5.106507 3.975882 16.123920 2.826025 2.145119 1.097495 11.631937 11.373906 10.025072 10.344237 12.602731 9.155746 8.810250 7.471370 7.879006 15.273940 6.287403 6.766813 14.999655 14.568539 4.941356 5.537577 4.586144 3.844136 15.903634 16.990079 16.475805 3.562691 2.493720 3.111047 1.868020 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H26O2</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="-4.950159"
                                 y3="-0.920659"
                                 z3="-0.259629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.034358"
                                 y3="1.248724"
                                 z3="-0.015809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.516178"
                                 y3="-0.725447"
                                 z3="-0.106611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.259579"
                                 y3="0.076644"
                                 z3="-0.51038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.800699"
                                 y3="-0.096468"
                                 z3="-0.630071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.042185"
                                 y3="-0.542395"
                                 z3="0.043891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.308311"
                                 y3="0.247049"
                                 z3="-0.357439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-6.092831"
                                 y3="0.026133"
                                 z3="-0.137816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.612749"
                                 y3="-0.364507"
                                 z3="0.201199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.415768"
                                 y3="1.25231"
                                 z3="0.51819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.878901"
                                 y3="0.425607"
                                 z3="-0.199394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.181976"
                                 y3="-0.187973"
                                 z3="0.359588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.195164"
                                 y3="-0.642627"
                                 z3="0.675785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.449876"
                                 y3="0.608284"
                                 z3="-0.05223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="7.719544"
                                 y3="0.039442"
                                 z3="0.545026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="8.79163"
                                 y3="-0.406182"
                                 z3="-0.157841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.594091"
                                 y3="-0.796925"
                                 z3="0.994428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.454072"
                                 y3="-1.757906"
                                 z3="-0.504371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.194988"
                                 y3="0.134535"
                                 z3="-1.617376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.365201"
                                 y3="1.116694"
                                 z3="-0.145135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.775603"
                                 y3="0.060731"
                                 z3="-1.731928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.020794"
                                 y3="-0.595319"
                                 z3="1.150862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.135428"
                                 y3="-1.590015"
                                 z3="-0.312535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.372572"
                                 y3="0.298382"
                                 z3="-1.464637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.212962"
                                 y3="1.294816"
                                 z3="-0.003368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.448598"
                                 y3="0.289887"
                                 z3="-1.157497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.707906"
                                 y3="-1.412405"
                                 z3="-0.152932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.548051"
                                 y3="-0.4160"
                                 z3="1.308341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.88855"
                                 y3="2.210559"
                                 z3="0.241676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.390155"
                                 y3="1.146056"
                                 z3="1.620638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.943636"
                                 y3="0.477591"
                                 z3="-1.306439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.784863"
                                 y3="1.473607"
                                 z3="0.155397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.122077"
                                 y3="-0.233472"
                                 z3="1.466993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.283251"
                                 y3="-1.234632"
                                 z3="0.009136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.812118"
                                 y3="-0.940094"
                                 z3="1.667481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.047569"
                                 y3="0.046982"
                                 z3="0.816162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.562652"
                                 y3="-1.545786"
                                 z3="0.159867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.323643"
                                 y3="1.66032"
                                 z3="0.282762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.531827"
                                 y3="0.63279"
                                 z3="-1.156533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.745096"
                                 y3="-0.014993"
                                 z3="1.64587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="9.678972"
                                 y3="-0.81373"
                                 z3="0.339999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.810536"
                                 y3="-0.375414"
                                 z3="-1.254742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                        </bondArray>
                        <formula concise="C14H26O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-14-15-12-13(2)16-14/h3,13-14H,1,4-12H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,15,14,12,11,9,7,6,4,3,10,8,5,2,1/CRV:1.3,3.3/rA:42OOCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s6;s1;s7;s2s8;s9;s11;s8;s12;s14;s15;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.9940551 0.0861552 0.0853154</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= 11026 NPrTT= 54370 LenC2= 8331 LenP2D= 26200.</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= 212 RedAO= T EigKep= 1.21D-03 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 195 195 196 196 196 MxSgAt= 42 MxSgA2= 42.</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">-698.179971472269</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.302910758094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122939285825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.543591778666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.240681020573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.548152531349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004560752682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.553950668952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005798137603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.554057080486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106411534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.554062387070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005306584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.554157602432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095215362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.554157538503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000063929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.554157733561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.554157760923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.554157770107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.554157770355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.554157770411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-698.554157770</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.948350361984e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.673815906730e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.256396368136e+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=259882393.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156370 IEndB=      156370 NGot=   939524096 MDV=   684473396</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473396 LenY=   684428011</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=  22578 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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 939523460 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=259738321.</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= 22578 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 1.74D+02 6.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 3.24D+01 2.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 8.17D-02 3.38D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">125 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 8.65D-06 2.89D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 2.94D-10 1.07D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 9.46D-15 9.71D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 556 with 129 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 159.69 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">221.010 -8.731 127.946 -9.517 1.052 130.108</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">268.941 -18.915 219.627 -21.634 8.288 226.817</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">PT2062.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jan  6 00:47:06 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.76886 -18.75969 -9.98694 -9.95924 -9.94537 -9.89946 -9.89569 -9.89142 -9.88859 -9.88713 -9.88502 -9.88468 -9.88447 -9.88359 -9.88337 -9.88270 -0.97718 -0.88930 -0.73523 -0.72811 -0.71297 -0.69265 -0.66609 -0.63594 -0.61529 -0.58619 -0.54805 -0.54017 -0.51810 -0.50944 -0.50642 -0.48826 -0.45911 -0.43566 -0.42613 -0.41705 -0.40810 -0.39731 -0.38726 -0.37659 -0.37289 -0.36732 -0.36690 -0.35807 -0.34688 -0.34074 -0.33447 -0.32790 -0.31854 -0.31075 -0.30405 -0.29374 -0.29084 -0.28600 -0.28209 -0.27581 -0.27422 -0.26996 -0.26584 -0.26023 -0.21927 -0.21640 -0.20063</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.01657 0.04593 0.06189 0.08764 0.09051 0.09593 0.09976 0.10625 0.10915 0.11278 0.11807 0.12141 0.12715 0.12918 0.13888 0.14146 0.14612 0.14895 0.15307 0.15637 0.16233 0.16892 0.17617 0.17755 0.18032 0.18549 0.18950 0.19137 0.19211 0.19690 0.19929 0.19988 0.21051 0.21331 0.22141 0.23100 0.23298 0.23712 0.24259 0.24798 0.25684 0.26613 0.27228 0.27629 0.28268 0.28931 0.29840 0.30441 0.31040 0.31173 0.31342 0.31562 0.32331 0.32745 0.34310 0.34719 0.35463 0.35530 0.36376 0.36992 0.37363 0.38161 0.38737 0.40210 0.40724 0.41398 0.42988 0.43862 0.44717 0.45834 0.47044 0.47526 0.48353 0.49752 0.50312 0.50908 0.52483 0.53287 0.54771 0.55325 0.56593 0.57318 0.60270 0.62027 0.70371 0.75891 0.80206 0.81516 0.83567 0.84545 0.85200 0.87567 0.88590 0.90353 0.92472 0.93518 0.94885 0.95941 0.97620 0.98230 0.98410 1.00330 1.00672 1.01131 1.02823 1.03064 1.03939 1.05501 1.07144 1.07652 1.08858 1.11013 1.12017 1.12884 1.14498 1.15680 1.16164 1.17515 1.17833 1.17971 1.19470 1.20726 1.21892 1.24812 1.28253 1.29204 1.32406 1.36245 1.38346 1.45751 1.55210 1.72832 1.80596 22.41884 22.45216 22.49606 22.53353 22.57287 22.57983 22.60870 22.62164 22.64238 22.66813 22.68358 22.69053 22.69587 22.69835 41.53639 41.56110</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O 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="42">-0.275250 -0.278634 -0.404162 -0.379478 0.003263 -0.381417 -0.385425 -0.009235 -0.384367 -0.301627 -0.373187 -0.381449 -0.711100 -0.456971 -0.034888 -0.598463 0.219866 0.211376 0.185761 0.227374 0.199581 0.197887 0.191316 0.193574 0.196965 0.210884 0.194892 0.193646 0.214510 0.201123 0.195372 0.191150 0.194793 0.211885 0.228181 0.209262 0.237877 0.198391 0.204587 0.211785 0.213305 0.217047</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.275250 -0.278634 0.027080 0.033657 0.202844 0.007785 0.005114 0.201649 0.004171 0.114006 0.013336 0.025229 -0.035779 -0.053994 0.176897 -0.168111</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">-7.90237960e-01 1.39880613e-01 2.58738365e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.21010007e+02 -8.73134096e+00 1.27946323e+02 -9.51718706e+00 1.05224007e+00 1.30108303e+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">-0.0011 0.0008 0.0015 4.4017 5.5056 18.2906 20.5953 25.9101 36.1710</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">18.7511 24.6545 35.2516 44.5852 48.7844 77.0999 81.1910 86.3541 112.2459 121.2100 136.3705 148.4175 154.1881 159.8107 193.2402 213.7488 261.0349 295.7554 324.5900 370.5600 420.9746 436.5413 455.2794 489.8347 511.6341 581.1128 638.6062 672.3451 722.1072 724.4554 733.6445 758.4604 800.0437 820.1617 857.9701 883.9897 916.1153 920.4487 926.9918 940.3880 949.5270 973.1395 990.6670 996.1338 1006.0878 1012.3087 1034.5830 1047.3822 1062.0447 1068.4551 1078.8076 1082.4802 1088.3574 1096.6323 1118.4937 1143.3411 1161.9428 1175.5989 1182.9729 1204.7098 1209.4777 1238.1807 1240.5987 1259.8530 1268.3797 1276.0087 1280.8157 1286.0064 1291.4175 1296.2975 1299.3745 1301.3002 1309.1052 1314.1650 1330.8499 1348.1222 1353.8791 1357.2091 1360.9242 1382.6805 1393.8785 1424.8264 1448.6795 1458.0637 1460.8156 1460.9079 1462.7595 1465.7999 1473.7867 1476.4527 1481.9963 1482.3115 1487.6709 1657.5977 2934.9410 2950.2837 2951.0255 2952.4941 2953.5425 2953.8875 2959.9212 2966.2191 2968.2798 2984.4197 2985.0968 2990.3237 2992.6491 2993.2625 3004.2888 3014.4316 3026.4659 3037.0909 3045.3276 3063.6624 3067.1362 3070.0988 3088.8825 3090.0138 3102.1483 3192.2313</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">3.9940 3.8939 3.3745 2.3375 3.7379 2.1492 2.7716 2.5514 2.5915 1.9466 3.0239 2.2091 2.0076 4.3215 2.2908 1.2302 2.7526 3.0207 3.2599 2.8445 2.3646 2.7660 2.5082 2.8503 2.7933 3.8236 1.5401 7.0282 1.0655 1.3641 1.3065 1.3728 1.3984 3.4446 1.3771 2.0860 1.8106 2.5648 1.5343 1.3584 1.8036 3.1891 4.4707 1.4083 1.2195 2.7645 3.3616 1.7170 2.4430 2.2046 2.3795 2.1266 2.8258 2.3738 1.5888 1.8741 2.0763 1.8857 1.4438 1.3728 1.4116 1.2772 1.3334 1.2025 1.2147 1.2500 1.1019 1.0867 1.1965 1.1017 1.1559 1.2347 1.2237 1.2716 1.3630 1.4378 1.5057 1.6359 1.6189 1.5656 1.3246 1.1788 1.0895 1.0914 1.0676 1.0558 1.0729 1.0785 1.0968 1.0575 1.0786 1.0973 1.1005 4.7442 1.0852 1.0588 1.0587 1.0616 1.0648 1.0792 1.0601 1.0627 1.0606 1.0957 1.0616 1.0679 1.0879 1.0385 1.0981 1.0990 1.1010 1.1024 1.1035 1.1030 1.1042 1.0791 1.0743 1.0990 1.1005 1.1145</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0008 0.0014 0.0025 0.0027 0.0052 0.0075 0.0108 0.0112 0.0192 0.0169 0.0331 0.0287 0.0281 0.0650 0.0504 0.0331 0.1105 0.1557 0.2024 0.2301 0.2469 0.3106 0.3063 0.4029 0.4308 0.7608 0.3701 1.8719 0.3273 0.4218 0.4143 0.4653 0.5274 1.3652 0.5972 0.9604 0.8953 1.2803 0.7768 0.7078 0.9581 1.7794 2.5851 0.8234 0.7273 1.6692 2.1199 1.1098 1.6235 1.4828 1.6317 1.4682 1.9721 1.6820 1.1711 1.4434 1.6516 1.5354 1.1904 1.1739 1.2166 1.1536 1.2091 1.1246 1.1513 1.1991 1.0650 1.0589 1.1757 1.0908 1.1499 1.2319 1.2356 1.2939 1.4224 1.5396 1.6261 1.7754 1.7666 1.7635 1.5163 1.4100 1.3471 1.3670 1.3423 1.3276 1.3526 1.3653 1.4036 1.3582 1.3957 1.4205 1.4351 7.6802 5.5078 5.4298 5.4323 5.4524 5.4727 5.5482 5.4720 5.5089 5.5059 5.7499 5.5735 5.6264 5.7403 5.4820 5.8398 5.8841 5.9418 5.9913 6.0297 6.0999 6.1202 5.9927 6.0393 6.1823 6.2399 6.6911</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.1933 1.2179 2.6263 1.9891 1.2954 0.3733 1.8625 0.3801 0.5327 0.4913 0.0482 0.3268 0.0511 0.2954 1.3977 0.1302 2.0786 0.3144 0.8050 3.3289 3.0712 3.1845 1.1517 3.6839 5.2927 7.4043 17.4683 3.3376 12.8318 4.5883 5.5852 11.9590 11.3912 17.8705 6.4912 2.7785 5.6111 13.7079 21.2106 69.6996 15.7827 41.3600 4.6947 31.0789 25.9729 22.2393 1.4296 5.6504 3.4137 40.9536 5.9884 0.4246 33.8418 34.9896 12.9013 7.1596 29.2519 9.9642 1.4397 6.4412 5.9479 0.4360 0.8618 7.3657 0.7605 5.1119 0.1489 0.9199 0.4633 1.1412 1.2196 0.6983 9.6537 6.7778 2.9322 5.9270 7.8464 0.6980 1.4032 36.8770 12.8107 3.5221 5.5340 3.1779 1.4209 6.9185 0.7340 0.3474 2.9010 8.8275 6.8817 0.7492 29.6061 22.5079 61.5490 0.4840 2.7876 17.4927 8.2746 44.3398 19.6040 8.5891 188.0974 0.6098 62.4064 14.0465 14.2958 37.9063 0.1730 6.9070 3.8626 7.5498 159.5519 81.4257 38.2741 49.6794 7.7556 30.4839 31.0763 33.8267</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <atom elementType="C"
                        id="a11"
                        x3="3.842019"
                        y3="-0.41712"
                        z3="0.214462"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.152552"
                        y3="0.195474"
                        z3="-0.327919"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-7.219025"
                        y3="0.632425"
                        z3="-0.831362"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.415131"
                        y3="-0.59714"
                        z3="0.106644"/>
                  <atom elementType="C"
                        id="a15"
                        x3="7.692889"
                        y3="-0.029511"
                        z3="-0.474291"/>
                  <atom elementType="C"
                        id="a16"
                        x3="8.753788"
                        y3="0.420881"
                        z3="0.242376"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.613894"
                        y3="0.791207"
                        z3="-1.081902"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.497501"
                        y3="1.75955"
                        z3="0.414177"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.252872"
                        y3="-0.125882"
                        z3="1.554989"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.399827"
                        y3="-1.115314"
                        z3="0.085115"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.835001"
                        y3="-0.054903"
                        z3="1.63058"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.038297"
                        y3="0.592217"
                        z3="-1.198863"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.094785"
                        y3="1.594126"
                        z3="0.261898"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.316886"
                        y3="-0.287103"
                        z3="1.441455"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.180387"
                        y3="-1.290744"
                        z3="-0.017221"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.498818"
                        y3="-0.290306"
                        z3="1.01735"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.66958"
                        y3="1.419115"
                        z3="0.141641"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.532836"
                        y3="0.415503"
                        z3="-1.317043"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.915528"
                        y3="-2.216935"
                        z3="-0.364024"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.397874"
                        y3="-1.158409"
                        z3="-1.74049"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.890249"
                        y3="-0.463708"
                        z3="1.322589"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.754594"
                        y3="-1.466932"
                        z3="-0.136643"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.109171"
                        y3="0.235581"
                        z3="-1.436303"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.247279"
                        y3="1.243934"
                        z3="0.018963"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.821553"
                        y3="0.925631"
                        z3="-1.81864"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.068382"
                        y3="-0.058963"
                        z3="-0.981148"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.595305"
                        y3="1.537568"
                        z3="-0.325354"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.295224"
                        y3="-1.650935"
                        z3="-0.225127"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.480582"
                        y3="-0.616241"
                        z3="1.212154"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.73484"
                        y3="0.019675"
                        z3="-1.574879"/>
                  <atom elementType="H"
                        id="a41"
                        x3="9.647975"
                        y3="0.827196"
                        z3="-0.244096"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.75632"
                        y3="0.395401"
                        z3="1.339572"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-14-15-12-13(2)16-14/h3,13-14H,1,4-12H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,15,14,12,11,9,7,6,4,3,10,8,5,2,1/CRV:1.3,3.3/rA:42OOCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s6;s1;s7;s2s8;s9;s11;s8;s12;s14;s15;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
