<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="grrm.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="final-geometry"/>
         <module cmlx:templateRef="frequencies"/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar cmlx:templateRef="program.name" dataType="xsd:string">GRRM</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">23</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">January 23, 2023</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:jobtype">
                  <scalar dataType="xsd:string">Saddle</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">wB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2svpp</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">-1</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.90749474" y3="-2.8135722" z3="10.96353999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.97089831" y3="-3.3976812" z3="10.91141667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.14406952" y3="-2.62712274" z3="12.02777529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.73973709" y3="-1.83734345" z3="10.47310697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.04960076" y3="-3.55385662" z3="10.27325446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.95158532" y3="-2.91390381" z3="10.26986554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.31218053" y3="-4.47626856" z3="10.83049478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73203258" y3="-3.96161664" z3="8.83646939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.59630426" y3="-4.50845426" z3="8.41013264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.85008528" y3="-4.62439105" z3="8.81424799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.20287259" y3="-2.6299644" z3="7.56682419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.88671719" y3="-1.21639473" z3="5.96182742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.03184662" y3="-1.77059474" z3="6.39201907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.59399776" y3="-0.14339811" z3="5.95093799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.08480237" y3="-1.68614172" z3="4.51102444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.92191549" y3="-1.121914" z3="4.05556706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.41110256" y3="-2.74177905" z3="4.53086954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.15979352" y3="-1.58143927" z3="3.61908624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.09031956" y3="-1.94519655" z3="2.60155483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.93499982" y3="-2.26873396" z3="4.00857337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.7740696" y3="-0.18105708" z3="3.49980045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.64251899" y3="-0.23129146" z3="2.81504725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.17657604" y3="0.12855152" z3="4.48091458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.19864314" y3="0.8854864" z3="3.00014429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.01469361" y3="1.05277303" z3="3.7238999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.31195511" y3="1.85270044" z3="2.84375615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.65956926" y3="0.58633346" z3="2.04015423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.30411828" y3="-3.41962937" z3="7.86507191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.07832777" y3="-1.4072668" z3="6.8612839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.02424186" y3="-0.95346386" z3="6.54311796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.49589782" y3="-2.85046689" z3="8.01346918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.15587828" y3="1.60685791" z3="10.38917168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.78921903" y3="2.10585368" z3="10.11282936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.92059645" y3="1.89255082" z3="9.64215359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.47499722" y3="2.00727167" z3="11.36953381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.03530644" y3="0.09094128" z3="10.43172322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.89749259" y3="-0.38878335" z3="10.78759025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.82062065" y3="-0.15379905" z3="11.16851843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.43456295" y3="-0.52141182" z3="9.08386056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.50270918" y3="-1.61894586" z3="9.18609815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.34913517" y3="-0.32075823" z3="8.33008032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.77724634" y3="0.02488134" z3="8.58465075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.75207771" y3="0.07244704" z3="9.34245009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.681578" y3="0.78937956" z3="7.76846496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.9075,-2.8136,10.9635;-1.9709,-3.3977,10.9114;-3.1441,-2.6271,12.0278;-2.7397,-1.8373,10.4731;-4.0496,-3.5539,10.2733;-4.9516,-2.9139,10.2699;-4.3122,-4.4763,10.8305;-3.732,-3.9616,8.8365;-4.5963,-4.5085,8.4101;-2.8501,-4.6244,8.8142;-2.2029,-2.63,7.5668;-.8867,-1.2164,5.9618;-.0318,-1.7706,6.392;-.594,-.1434,5.9509;-1.0848,-1.6861,4.511;-1.9219,-1.1219,4.0556;-1.4111,-2.7418,4.5309;.1598,-1.5814,3.6191;-.0903,-1.9452,2.6016;.935,-2.2687,4.0086;.7741,-.1811,3.4998;1.6425,-.2313,2.815;1.1766,.1286,4.4809;-.1986,.8855,3.0001;-1.0147,1.0528,3.7239;.312,1.8527,2.8438;-.6596,.5863,2.0402;-1.3041,-3.4196,7.8651;-2.0783,-1.4073,6.8613;-3.0242,-.9535,6.5431;-3.4959,-2.8505,8.0135;.1559,1.6069,10.3892;-.7892,2.1059,10.1128;.9206,1.8926,9.6422;.475,2.0073,11.3695;-.0353,.0909,10.4317;.8975,-.3888,10.7876;-.8206,-.1538,11.1685;-.4346,-.5214,9.0839;-.5027,-1.6189,9.1861;.3491,-.3208,8.3301;-1.7772,.0249,8.5847;-2.7521,.0724,9.3425;-1.6816,.7894,7.7685;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604004028786</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <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">0.006637108059 0.000682250860 0.026614681347 0.008704005982</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.008405982 0.000056952 0.000094593 0.000205074 0.000263532 0.000484654 0.000617976 0.000833082 0.001250906 0.001576459 0.001715189 0.002546539 0.003016203 0.004074398 0.004594250 0.005091140 0.005919334 0.006056605 0.007523860 0.008537316 0.010192241 0.011632226 0.012716871 0.017827672 0.019428780 0.021777968 0.024576848 0.026310161 0.029559236 0.031599067 0.033281060 0.033806409 0.036031483 0.037461992 0.040739632 0.042609737 0.046132006 0.046680061 0.047674024 0.050062818 0.051328982 0.053275695 0.056082343 0.057579820 0.058434992 0.058775303 0.060807874 0.067637344 0.071437646 0.074288492 0.075827698 0.076393804 0.078321592 0.079284927 0.081566581 0.082839562 0.086134648 0.098774037 0.099349920 0.100657155 0.109093584 0.111518573 0.113521083 0.114744920 0.115916981 0.129276576 0.129624799 0.134995903 0.139458087 0.139764477 0.144713529 0.156523348 0.159767298 0.164608065 0.176265901 0.176984852 0.178477288 0.184664360 0.199696198 0.202230407 0.208948557 0.212411956 0.224218699 0.248753843 0.249545846 0.293069958 0.310085228 0.354621432 0.374184867 0.409847318 0.428187735 0.480864911 0.494203210 0.523144385 0.586741759 0.615297316 0.631272095 0.658918297 0.727332687 0.742427763 0.754355256 0.763126548 0.768065878 0.776245972 0.780554419 0.787563436 0.789122003 0.794569732 0.804443795 0.816268963 0.817780138 0.824140886 0.839747782 0.842077200 0.847920966 0.877212361 0.887213750 0.893105281 0.896159220 0.912040686 0.912604737 0.918933285 0.935433584 0.971985048 1.427223907 1.543352993</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.90738173" y3="-2.81576752" z3="10.96708601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.97055232" y3="-3.39906013" z3="10.91284325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.14240086" y3="-2.62925086" z3="12.03166461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.73999101" y3="-1.83987296" z3="10.47730792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.04983571" y3="-3.55642256" z3="10.27785008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.95234216" y3="-2.9170717" z3="10.27546421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.31097057" y3="-4.47853416" z3="10.83624228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.733226" y3="-3.96404034" z3="8.84057006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.59691962" y3="-4.51496212" z3="8.41753021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.8493229" y3="-4.62443003" z3="8.81882397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.20636863" y3="-2.63102502" z3="7.56689444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.89318024" y3="-1.22584137" z3="5.95091031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.0399088" y3="-1.77937204" z3="6.38544059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.60116517" y3="-0.15199766" z3="5.94352717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.08038697" y3="-1.69153933" z3="4.49670739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.91695485" y3="-1.12871595" z3="4.03834921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.40425153" y3="-2.74798817" z3="4.51193888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.16794049" y3="-1.5807528" z3="3.61078454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.07680745" y3="-1.94285346" z3="2.59133189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.94377286" y3="-2.26661481" z3="4.00162763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.77852108" y3="-0.17828618" z3="3.49674752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.64844864" y3="-0.22406544" z3="2.81348016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.17817523" y3="0.12977181" z3="4.47953625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.19634565" y3="0.88682726" z3="2.99820335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.01308014" y3="1.05086426" z3="3.72191862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.31201201" y3="1.85551168" z3="2.84342232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.65627629" y3="0.58803724" z3="2.03761433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.30352966" y3="-3.41176798" z3="7.88425839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.090623" y3="-1.42693057" z3="6.83818722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.03569214" y3="-0.96728991" z3="6.52755087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50200202" y3="-2.85468119" z3="8.01579804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.16647857" y3="1.60748596" z3="10.40071622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.7769611" y3="2.1136894" z3="10.13126511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.92912551" y3="1.89257415" z3="9.65146142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.49221539" y3="2.00174169" z3="11.38134397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.03232381" y3="0.09220592" z3="10.43678097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.90116896" y3="-0.39431535" z3="10.7808006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.81126489" y3="-0.15311877" z3="11.18020213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.44577282" y3="-0.51065339" z3="9.08841875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.52316605" y3="-1.60849007" z3="9.18397947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.33362467" y3="-0.31345247" z3="8.32959346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.78365155" y3="0.05149602" z3="8.60249979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.7581803" y3="0.09877906" z3="9.35328681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.69900925" y3="0.78956715" z3="7.76241244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.9074,-2.8158,10.9671;-1.9706,-3.3991,10.9128;-3.1424,-2.6293,12.0317;-2.74,-1.8399,10.4773;-4.0498,-3.5564,10.2779;-4.9523,-2.9171,10.2755;-4.311,-4.4785,10.8362;-3.7332,-3.964,8.8406;-4.5969,-4.515,8.4175;-2.8493,-4.6244,8.8188;-2.2064,-2.631,7.5669;-.8932,-1.2258,5.9509;-.0399,-1.7794,6.3854;-.6012,-.152,5.9435;-1.0804,-1.6915,4.4967;-1.917,-1.1287,4.0383;-1.4043,-2.748,4.5119;.1679,-1.5808,3.6108;-.0768,-1.9429,2.5913;.9438,-2.2666,4.0016;.7785,-.1783,3.4967;1.6484,-.2241,2.8135;1.1782,.1298,4.4795;-.1963,.8868,2.9982;-1.0131,1.0509,3.7219;.312,1.8555,2.8434;-.6563,.588,2.0376;-1.3035,-3.4118,7.8843;-2.0906,-1.4269,6.8382;-3.0357,-.9673,6.5276;-3.502,-2.8547,8.0158;.1665,1.6075,10.4007;-.777,2.1137,10.1313;.9291,1.8926,9.6515;.4922,2.0017,11.3813;-.0323,.0922,10.4368;.9012,-.3943,10.7808;-.8113,-.1531,11.1802;-.4458,-.5107,9.0884;-.5232,-1.6085,9.184;.3336,-.3135,8.3296;-1.7837,.0515,8.6025;-2.7582,.0988,9.3533;-1.699,.7896,7.7624;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603598757591</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <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">0.004375485435 0.000517659344 0.024790090756 0.008703870163</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.006281184 0.000055878 0.000094705 0.000201186 0.000263573 0.000471517 0.000590437 0.000810677 0.001234464 0.001570674 0.001705705 0.002543196 0.002890256 0.004074237 0.004590943 0.005090612 0.005919301 0.006058599 0.007483147 0.008385185 0.010163325 0.011617540 0.012692141 0.017769565 0.019392404 0.021781901 0.024576387 0.026302647 0.029559587 0.031594474 0.033280388 0.033798603 0.036010515 0.037461885 0.040739403 0.042593446 0.046075251 0.046678571 0.047589297 0.050047433 0.051329310 0.053276025 0.056052561 0.057572908 0.058433006 0.058773821 0.060758571 0.067628977 0.071435420 0.074285310 0.075826474 0.076393285 0.078319398 0.079279741 0.081563279 0.082839264 0.086133728 0.098774203 0.099350256 0.100656172 0.109093376 0.111518580 0.113521046 0.114744930 0.115916728 0.129278584 0.129625065 0.134996839 0.139458553 0.139765931 0.144713343 0.156526499 0.159770179 0.164607980 0.176265870 0.176985984 0.178485057 0.184664067 0.199698994 0.202230273 0.208951058 0.212444593 0.224241771 0.248759331 0.249548461 0.293070038 0.310085933 0.354621380 0.374185789 0.409847451 0.428190587 0.480865565 0.494202955 0.523147802 0.586741868 0.615299865 0.631301512 0.658932574 0.727333520 0.742527289 0.754356182 0.763126536 0.768065948 0.776245928 0.780558014 0.787573828 0.789122589 0.794569949 0.804443817 0.816273116 0.817780191 0.824140915 0.839748089 0.842078315 0.847920974 0.877212567 0.887214978 0.893105320 0.896159144 0.912040943 0.912604548 0.918933224 0.935433800 0.972026270 1.427887555 1.543358811</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.90727715" y3="-2.81649218" z3="10.97148468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.9698898" y3="-3.39856259" z3="10.91614732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.14138867" y3="-2.62969667" z3="12.036233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.74055506" y3="-1.84091607" z3="10.48171717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.04943098" y3="-3.55857686" z3="10.28329149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.95290056" y3="-2.92047981" z3="10.28169485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.30857872" y3="-4.48052146" z3="10.84289693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73363607" y3="-3.9664112" z3="8.84565681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.59660507" y3="-4.52141821" z3="8.42580871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.8477465" y3="-4.62430784" z3="8.82442419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.21024089" y3="-2.63283471" z3="7.56616353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.8997515" y3="-1.23535781" z3="5.94044659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.04819019" y3="-1.7880136" z3="6.37964431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.60905392" y3="-0.16062386" z3="5.93711096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.07606703" y3="-1.69697306" z3="4.48343184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.91234863" y3="-1.13582596" z3="4.0223774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.39698717" y3="-2.75434511" z3="4.49438284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.17610602" y3="-1.57966209" z3="3.60411182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.06267867" y3="-1.94054869" z3="2.58283177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.95252639" y3="-2.26359777" z3="3.99720523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.78256655" y3="-0.17497439" z3="3.49525315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.65444437" y3="-0.21659268" z3="2.81417303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.17864457" y3="0.1321663" z3="4.47980344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.19410986" y3="0.88835215" z3="2.99642587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.01267176" y3="1.04901912" z3="3.71883394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.31201296" y3="1.85861586" z3="2.84401499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.6514577" y3="0.58980149" z3="2.03452587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.30333996" y3="-3.40442932" z3="7.89981437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.10308266" y3="-1.4463942" z3="6.8155035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.04760849" y3="-0.98284956" z3="6.50977751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50738431" y3="-2.85871832" z3="8.018971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.17822767" y3="1.6068876" z3="10.41282489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.76262564" y3="2.1231472" z3="10.15268982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.93875692" y3="1.89193733" z3="9.66148464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.51246833" y3="1.99131991" z3="11.3945066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.03107356" y3="0.0926237" z3="10.43927173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.90130018" y3="-0.4026653" z3="10.77275133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.80600766" y3="-0.1531544" z3="11.18659114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.45664126" y3="-0.49862957" z3="9.08955137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.54163321" y3="-1.59686053" z3="9.1773654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.31869693" y3="-0.30293254" z3="8.32650091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.79096907" y3="0.07603705" z3="8.61602212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.76444653" y3="0.12356915" z3="9.36309998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.71773439" y3="0.7892768" z3="7.75555481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.9073,-2.8165,10.9715;-1.9699,-3.3986,10.9161;-3.1414,-2.6297,12.0362;-2.7406,-1.8409,10.4817;-4.0494,-3.5586,10.2833;-4.9529,-2.9205,10.2817;-4.3086,-4.4805,10.8429;-3.7336,-3.9664,8.8457;-4.5966,-4.5214,8.4258;-2.8477,-4.6243,8.8244;-2.2102,-2.6328,7.5662;-.8998,-1.2354,5.9404;-.0482,-1.788,6.3796;-.6091,-.1606,5.9371;-1.0761,-1.697,4.4834;-1.9123,-1.1358,4.0224;-1.397,-2.7543,4.4944;.1761,-1.5797,3.6041;-.0627,-1.9405,2.5828;.9525,-2.2636,3.9972;.7826,-.175,3.4953;1.6544,-.2166,2.8142;1.1786,.1322,4.4798;-.1941,.8884,2.9964;-1.0127,1.049,3.7188;.312,1.8586,2.844;-.6515,.5898,2.0345;-1.3033,-3.4044,7.8998;-2.1031,-1.4464,6.8155;-3.0476,-.9828,6.5098;-3.5074,-2.8587,8.019;.1782,1.6069,10.4128;-.7626,2.1231,10.1527;.9388,1.8919,9.6615;.5125,1.9913,11.3945;-.0311,.0926,10.4393;.9013,-.4027,10.7728;-.806,-.1532,11.1866;-.4566,-.4986,9.0896;-.5416,-1.5969,9.1774;.3187,-.3029,8.3265;-1.791,.076,8.616;-2.7644,.1236,9.3631;-1.7177,.7893,7.7556;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603371738048</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <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">0.002583110336 0.000323158522 0.022119194794 0.008703960118</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.005606124 0.000054251 0.000094286 0.000194478 0.000262751 0.000463615 0.000569994 0.000795485 0.001224068 0.001559034 0.001699531 0.002538137 0.002860599 0.004075709 0.004592558 0.005092241 0.005919235 0.006059845 0.007510428 0.008373496 0.010147992 0.011608974 0.012687785 0.017779828 0.019395060 0.021786477 0.024576042 0.026297792 0.029559466 0.031593720 0.033280139 0.033797982 0.036003192 0.037461846 0.040739473 0.042589808 0.046067428 0.046677736 0.047569408 0.050044050 0.051329216 0.053276796 0.056047486 0.057570768 0.058431812 0.058774260 0.060752876 0.067626976 0.071434885 0.074283563 0.075825496 0.076389636 0.078318066 0.079276842 0.081562310 0.082838822 0.086133911 0.098773597 0.099350394 0.100655919 0.109092921 0.111518382 0.113521037 0.114744930 0.115916715 0.129278743 0.129624985 0.134996630 0.139458172 0.139766883 0.144713366 0.156525388 0.159769838 0.164608117 0.176265803 0.176986015 0.178486104 0.184664099 0.199698441 0.202229771 0.208953687 0.212443418 0.224248154 0.248761297 0.249544874 0.293070567 0.310086291 0.354621040 0.374187721 0.409847379 0.428191826 0.480866888 0.494203165 0.523149493 0.586741969 0.615300931 0.631309309 0.658938063 0.727333815 0.742569249 0.754357135 0.763126502 0.768066038 0.776245781 0.780560607 0.787577088 0.789122789 0.794570334 0.804443668 0.816276454 0.817780110 0.824141088 0.839748019 0.842078160 0.847920951 0.877212444 0.887215006 0.893105635 0.896158813 0.912042691 0.912605624 0.918933307 0.935433878 0.972042089 1.428072610 1.543363730</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.90638076" y3="-2.81332122" z3="10.97510668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.96769499" y3="-3.39305256" z3="10.91870941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.13913997" y3="-2.62508339" z3="12.03994164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.74207944" y3="-1.83852047" z3="10.48342756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.04781261" y3="-3.55921109" z3="10.28980847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.95305933" y3="-2.92351939" z3="10.28896898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.30345974" y3="-4.48086134" z3="10.85153951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73328897" y3="-3.96819024" z3="8.85204526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.59553171" y3="-4.5273082" z3="8.43559362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.84534113" y3="-4.62344757" z3="8.83132153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.21430499" y3="-2.63473226" z3="7.56571135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.90660105" y3="-1.24388954" z3="5.93149918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.05645401" y3="-1.79478133" z3="6.37582243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.61853589" y3="-0.16797507" z3="5.93265709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.07197983" y3="-1.70186241" z3="4.47236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.90817939" y3="-1.14263308" z3="4.00875222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.38975337" y3="-2.76015379" z3="4.47989149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.18419282" y3="-1.57806573" z3="3.60038404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.04774926" y3="-1.93845834" z3="2.57739689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.96101234" y3="-2.25949257" z3="3.9970663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.7858575" y3="-0.17093287" z3="3.49687493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.66097656" y3="-0.20840826" z3="2.81970491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.17628735" y3="0.13611474" z3="4.48376282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.19219787" y3="0.88981337" z3="2.99522884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.01453421" y3="1.04677951" z3="3.71420403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.3114566" y3="1.86194709" z3="2.84635583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.64430861" y3="0.59107316" z3="2.03089464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.30269169" y3="-3.39613716" z3="7.91545932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.11601225" y3="-1.46573191" z3="6.7933843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.06001529" y3="-0.99935153" z3="6.49142493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51221164" y3="-2.86234486" z3="8.0229337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.18984259" y3="1.6023898" z3="10.42441296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.74725834" y3="2.13029106" z3="10.17349599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.94944883" y3="1.88785571" z3="9.67235776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.53196419" y3="1.97448823" z3="11.4080896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.03201163" y3="0.08956188" z3="10.43820742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.89685533" y3="-0.41632922" z3="10.7643794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.80702125" y3="-0.15694436" z3="11.18499485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.46541091" y3="-0.48649903" z3="9.08479436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.55392246" y3="-1.58581994" z3="9.16038911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.30584249" y3="-0.28608763" z3="8.31903925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.79863514" y3="0.09713195" z3="8.62528795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.76950856" y3="0.1428694" z3="9.3715829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.73901212" y3="0.78821778" z3="7.7471094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.9064,-2.8133,10.9751;-1.9677,-3.3931,10.9187;-3.1391,-2.6251,12.0399;-2.7421,-1.8385,10.4834;-4.0478,-3.5592,10.2898;-4.9531,-2.9235,10.289;-4.3035,-4.4809,10.8515;-3.7333,-3.9682,8.852;-4.5955,-4.5273,8.4356;-2.8453,-4.6234,8.8313;-2.2143,-2.6347,7.5657;-.9066,-1.2439,5.9315;-.0565,-1.7948,6.3758;-.6185,-.168,5.9327;-1.072,-1.7019,4.4724;-1.9082,-1.1426,4.0088;-1.3898,-2.7602,4.4799;.1842,-1.5781,3.6004;-.0477,-1.9385,2.5774;.961,-2.2595,3.9971;.7859,-.1709,3.4969;1.661,-.2084,2.8197;1.1763,.1361,4.4838;-.1922,.8898,2.9952;-1.0145,1.0468,3.7142;.3115,1.8619,2.8464;-.6443,.5911,2.0309;-1.3027,-3.3961,7.9155;-2.116,-1.4657,6.7934;-3.06,-.9994,6.4914;-3.5122,-2.8623,8.0229;.1898,1.6024,10.4244;-.7473,2.1303,10.1735;.9494,1.8879,9.6724;.532,1.9745,11.4081;-.032,.0896,10.4382;.8969,-.4163,10.7644;-.807,-.1569,11.185;-.4654,-.4865,9.0848;-.5539,-1.5858,9.1604;.3058,-.2861,8.319;-1.7986,.0971,8.6253;-2.7695,.1429,9.3716;-1.739,.7882,7.7471;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603286408529</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <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">0.001633864182 0.000278359222 0.020637887010 0.008703475698</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.003679628 -0.000148775 0.000076414 0.000105759 0.000248886 0.000297578 0.000521177 0.000754053 0.001186274 0.001528852 0.001681954 0.002515814 0.002713559 0.004078415 0.004590317 0.005092213 0.005919179 0.006061432 0.007503165 0.008311246 0.010132415 0.011601726 0.012681267 0.017776038 0.019393228 0.021786231 0.024575510 0.026296751 0.029559303 0.031593987 0.033280794 0.033798473 0.036002984 0.037462098 0.040739614 0.042589610 0.046067853 0.046677790 0.047574279 0.050044727 0.051329033 0.053276472 0.056052331 0.057572330 0.058432011 0.058774450 0.060757591 0.067628559 0.071435434 0.074283487 0.075826260 0.076392446 0.078319710 0.079279946 0.081562598 0.082838276 0.086133754 0.098774283 0.099350390 0.100657171 0.109093833 0.111518131 0.113521025 0.114745010 0.115916689 0.129278538 0.129624712 0.134996893 0.139457753 0.139769347 0.144713563 0.156526841 0.159770753 0.164608094 0.176265696 0.176987467 0.178497955 0.184663731 0.199701417 0.202229245 0.208955146 0.212466341 0.224278869 0.248772349 0.249541653 0.293070842 0.310086029 0.354621029 0.374192363 0.409847258 0.428195237 0.480873522 0.494206799 0.523157218 0.586742279 0.615302598 0.631319155 0.658951040 0.727334171 0.742630227 0.754359415 0.763126428 0.768066108 0.776245615 0.780564929 0.787577625 0.789122782 0.794571174 0.804443579 0.816281920 0.817780435 0.824141226 0.839747943 0.842078236 0.847921035 0.877213613 0.887214991 0.893106454 0.896158367 0.912053343 0.912612563 0.918936761 0.935434014 0.972136176 1.428391994 1.543389834</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.90452428" y3="-2.80836059" z3="10.97790853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.96419031" y3="-3.38503388" z3="10.91862791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.13475051" y3="-2.61976965" z3="12.04326766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.743979" y3="-1.83360706" z3="10.48513018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.04556973" y3="-3.55859018" z3="10.2965863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.95269775" y3="-2.92550977" z3="10.29656854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.29728439" y3="-4.47960909" z3="10.86116937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73324161" y3="-3.9700935" z3="8.85891698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.59491277" y3="-4.533443" z3="8.44662886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.84331756" y3="-4.62273318" z3="8.83871436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.21927812" y3="-2.63599508" z3="7.5666277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.91444533" y3="-1.25196036" z3="5.92347112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.0654044" y3="-1.80064068" z3="6.3726825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.62945215" y3="-0.17497617" z3="5.92806305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.06830078" y3="-1.7069741" z3="4.462078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.90392516" y3="-1.15000093" z3="3.99460807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.38228983" y3="-2.76642759" z3="4.46527718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.19254133" y3="-1.57628387" z3="3.59790211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.03184677" y3="-1.93607359" z3="2.57299511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.96987915" y3="-2.25506284" z3="3.99811407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.78910522" y3="-0.16658292" z3="3.49982353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.66792588" y3="-0.19961647" z3="2.82719029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.17308766" y3="0.14048993" z3="4.48924051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.19033833" y3="0.89117842" z3="2.99454938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.01688438" y3="1.04417772" z3="3.70956338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.31050743" y3="1.86534436" z3="2.84940644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.63648567" y3="0.59202065" z3="2.02755514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.30281254" y3="-3.38602557" z3="7.93167294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.12867387" y3="-1.4819133" z3="6.77554326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.07311075" y3="-1.01721632" z3="6.47272746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51761869" y3="-2.8666564" z3="8.02596772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.20044884" y3="1.59614494" z3="10.43606646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.7328268" y3="2.13463478" z3="10.1935719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.95993771" y3="1.88279454" z3="9.68436049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.54892305" y3="1.9557079" z3="11.42209613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.03337173" y3="0.08501802" z3="10.4357912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.89232408" y3="-0.43116427" z3="10.7544492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.80831354" y3="-0.16318251" z3="11.18223272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.47344242" y3="-0.47465111" z3="9.07779644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.56423386" y3="-1.57508216" z3="9.14031603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.29462497" y3="-0.26748835" z3="8.31068255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.80675207" y3="0.11440708" z3="8.62964873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.77374201" y3="0.1608764" z3="9.37859779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.75965" y3="0.78731706" z3="7.73818557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.9045,-2.8084,10.9779;-1.9642,-3.385,10.9186;-3.1348,-2.6198,12.0433;-2.744,-1.8336,10.4851;-4.0456,-3.5586,10.2966;-4.9527,-2.9255,10.2966;-4.2973,-4.4796,10.8612;-3.7332,-3.9701,8.8589;-4.5949,-4.5334,8.4466;-2.8433,-4.6227,8.8387;-2.2193,-2.636,7.5666;-.9144,-1.252,5.9235;-.0654,-1.8006,6.3727;-.6295,-.175,5.9281;-1.0683,-1.707,4.4621;-1.9039,-1.15,3.9946;-1.3823,-2.7664,4.4653;.1925,-1.5763,3.5979;-.0318,-1.9361,2.573;.9699,-2.2551,3.9981;.7891,-.1666,3.4998;1.6679,-.1996,2.8272;1.1731,.1405,4.4892;-.1903,.8912,2.9945;-1.0169,1.0442,3.7096;.3105,1.8653,2.8494;-.6365,.592,2.0276;-1.3028,-3.386,7.9317;-2.1287,-1.4819,6.7755;-3.0731,-1.0172,6.4727;-3.5176,-2.8667,8.026;.2004,1.5961,10.4361;-.7328,2.1346,10.1936;.9599,1.8828,9.6844;.5489,1.9557,11.4221;-.0334,.085,10.4358;.8923,-.4312,10.7544;-.8083,-.1632,11.1822;-.4734,-.4747,9.0778;-.5642,-1.5751,9.1403;.2946,-.2675,8.3107;-1.8068,.1144,8.6296;-2.7737,.1609,9.3786;-1.7596,.7873,7.7382;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603268391611</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <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">0.001051263283 0.000175804837 0.022781353687 0.008702738770</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.003160636 -0.000099666 0.000075342 0.000110595 0.000247719 0.000318740 0.000525237 0.000751397 0.001184549 0.001520775 0.001684529 0.002511680 0.002725697 0.004078011 0.004589227 0.005092260 0.005919451 0.006062880 0.007503581 0.008313563 0.010134962 0.011603334 0.012680982 0.017780957 0.019391859 0.021788241 0.024575225 0.026296661 0.029559197 0.031593661 0.033280803 0.033798739 0.036001001 0.037462182 0.040739742 0.042588737 0.046066390 0.046677386 0.047568147 0.050043776 0.051328752 0.053276157 0.056050449 0.057571135 0.058431470 0.058774793 0.060758913 0.067628148 0.071434930 0.074282959 0.075825528 0.076390266 0.078319137 0.079278978 0.081562397 0.082837869 0.086133878 0.098773838 0.099350375 0.100657222 0.109093682 0.111517941 0.113521016 0.114745240 0.115916747 0.129278776 0.129626267 0.134996828 0.139456125 0.139771142 0.144714208 0.156526579 0.159770440 0.164608019 0.176266669 0.176987294 0.178498149 0.184667925 0.199701503 0.202228275 0.208957135 0.212465501 0.224296388 0.248791349 0.249543990 0.293070639 0.310086692 0.354620698 0.374192366 0.409847215 0.428203461 0.480881017 0.494206554 0.523166805 0.586742684 0.615303325 0.631317888 0.658955378 0.727334158 0.742628354 0.754360356 0.763126598 0.768066237 0.776245507 0.780565236 0.787578642 0.789123017 0.794571408 0.804445823 0.816282990 0.817781268 0.824141619 0.839747907 0.842078733 0.847922285 0.877217252 0.887218128 0.893107455 0.896158435 0.912065063 0.912618330 0.918942825 0.935434274 0.972300906 1.428395189 1.543541566</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.90113231" y3="-2.80170013" z3="10.97930109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.95912294" y3="-3.37508361" z3="10.91652739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.12785758" y3="-2.6120198" z3="12.04524869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.74481698" y3="-1.82737684" z3="10.48492068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.0423127" y3="-3.55659882" z3="10.30329095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.95118334" y3="-2.92593286" z3="10.30419277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.28987218" y3="-4.47643465" z3="10.87164124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73316864" y3="-3.97164074" z3="8.86578604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.59471254" y3="-4.53921438" z3="8.45864429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.84148783" y3="-4.62196475" z3="8.84591875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.22436405" y3="-2.63765471" z3="7.56643896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.92247517" y3="-1.25936924" z3="5.91557959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.07396984" y3="-1.80487415" z3="6.36979861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.64160927" y3="-0.18095604" z3="5.92361306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.06503424" y3="-1.71186061" z3="4.45244175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.9001887" y3="-1.15713554" z3="3.98145175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.37540933" y3="-2.77228826" z3="4.45241366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.20022664" y3="-1.57473911" z3="3.59626536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.01652678" y3="-1.93389368" z3="2.56952543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.97773594" y3="-2.25097808" z3="4.0004433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.79171776" y3="-0.16252877" z3="3.50408859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.67465846" y3="-0.19100274" z3="2.8366573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.16851718" y3="0.14443944" z3="4.49632176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.18885325" y3="0.89222005" z3="2.99469671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.02010569" y3="1.04105068" z3="3.70515452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.30913306" y3="1.86848691" z3="2.85376808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.6283216" y3="0.59271684" z3="2.02474118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.30337877" y3="-3.3765468" z3="7.94677579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.14159918" y3="-1.49926297" z3="6.75669347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.08640143" y3="-1.03504387" z3="6.45448982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5233161" y3="-2.87140015" z3="8.02826792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.20861033" y3="1.58806817" z3="10.44787424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.72088075" y3="2.13530702" z3="10.21094712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.96955691" y3="1.87669682" z3="9.6984266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.55981934" y3="1.93602111" z3="11.43684344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.0350174" y3="0.07862465" z3="10.43340435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.88721767" y3="-0.4468139" z3="10.74586356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.81103948" y3="-0.17249302" z3="11.17760452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.47949293" y3="-0.46356118" z3="9.07007745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.57179054" y3="-1.56520032" z3="9.11753468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.28570076" y3="-0.24779948" z3="8.30249512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.81247854" y3="0.13261883" z3="8.63434477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.77521952" y3="0.18158081" z3="9.38509605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.77811623" y3="0.78492517" z3="7.72676242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.9011,-2.8017,10.9793;-1.9591,-3.3751,10.9165;-3.1279,-2.612,12.0452;-2.7448,-1.8274,10.4849;-4.0423,-3.5566,10.3033;-4.9512,-2.9259,10.3042;-4.2899,-4.4764,10.8716;-3.7332,-3.9716,8.8658;-4.5947,-4.5392,8.4586;-2.8415,-4.622,8.8459;-2.2244,-2.6377,7.5664;-.9225,-1.2594,5.9156;-.074,-1.8049,6.3698;-.6416,-.181,5.9236;-1.065,-1.7119,4.4524;-1.9002,-1.1571,3.9815;-1.3754,-2.7723,4.4524;.2002,-1.5747,3.5963;-.0165,-1.9339,2.5695;.9777,-2.251,4.0004;.7917,-.1625,3.5041;1.6747,-.191,2.8367;1.1685,.1444,4.4963;-.1889,.8922,2.9947;-1.0201,1.0411,3.7052;.3091,1.8685,2.8538;-.6283,.5927,2.0247;-1.3034,-3.3765,7.9468;-2.1416,-1.4993,6.7567;-3.0864,-1.035,6.4545;-3.5233,-2.8714,8.0283;.2086,1.5881,10.4479;-.7209,2.1353,10.2109;.9696,1.8767,9.6984;.5598,1.936,11.4368;-.035,.0786,10.4334;.8872,-.4468,10.7459;-.811,-.1725,11.1776;-.4795,-.4636,9.0701;-.5718,-1.5652,9.1175;.2857,-.2478,8.3025;-1.8125,.1326,8.6343;-2.7752,.1816,9.3851;-1.7781,.7849,7.7268;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603285455268</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <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">0.001842935083 0.000259599986 0.022391852552 0.008704880353</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.002573179 -0.000621790 0.000072522 0.000101915 0.000248566 0.000293840 0.000520480 0.000744445 0.001178037 0.001517057 0.001681731 0.002503215 0.002708099 0.004079491 0.004588600 0.005092240 0.005918923 0.006061399 0.007503407 0.008312434 0.010136952 0.011604094 0.012682030 0.017784052 0.019391379 0.021787953 0.024574993 0.026307200 0.029559414 0.031593808 0.033282046 0.033798843 0.036001245 0.037462519 0.040739765 0.042588238 0.046065988 0.046677426 0.047566341 0.050043512 0.051328598 0.053275814 0.056050090 0.057570426 0.058431195 0.058774772 0.060761782 0.067628990 0.071434738 0.074282428 0.075825102 0.076390817 0.078318774 0.079278966 0.081562638 0.082837231 0.086133635 0.098773681 0.099350465 0.100656865 0.109093639 0.111517595 0.113520989 0.114745333 0.115916649 0.129278474 0.129625779 0.134996865 0.139454126 0.139770201 0.144714691 0.156529910 0.159770990 0.164607892 0.176266317 0.176987619 0.178499262 0.184667241 0.199701477 0.202226988 0.208956594 0.212480119 0.224290884 0.248785173 0.249535426 0.293070509 0.310088040 0.354620209 0.374192040 0.409846995 0.428200323 0.480879616 0.494205548 0.523165610 0.586742615 0.615303205 0.631320042 0.658955307 0.727334184 0.742639148 0.754360214 0.763126453 0.768066231 0.776245450 0.780565439 0.787578493 0.789123002 0.794571448 0.804445433 0.816283057 0.817781114 0.824141623 0.839747876 0.842078817 0.847922089 0.877216690 0.887217693 0.893108037 0.896157936 0.912064391 0.912617047 0.918941138 0.935434269 0.972288944 1.428423394 1.543536377</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.89835095" y3="-2.79479899" z3="10.98128481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.95486989" y3="-3.36535671" z3="10.91722348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.12299462" y3="-2.60303592" z3="12.04729545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.74560545" y3="-1.8212823" z3="10.48435395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.03893116" y3="-3.55475762" z3="10.3099392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.94971172" y3="-2.9268027" z3="10.31116215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.28245249" y3="-4.47350867" z3="10.88178628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73204178" y3="-3.97350362" z3="8.87292091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.59278314" y3="-4.54572383" z3="8.47044376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.83816717" y3="-4.62088762" z3="8.85377551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.2295182" y3="-2.63798692" z3="7.56748246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.93125614" y3="-1.26615764" z3="5.90759652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.08335265" y3="-1.80844756" z3="6.3667317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.65443972" y3="-0.18660806" z3="5.91797688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.06221943" y3="-1.7170204" z3="4.44278859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.8966294" y3="-1.16514033" z3="3.9670128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.36825254" y3="-2.7787501" z3="4.43890297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.20795694" y3="-1.57321283" z3="3.59482563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.0008193" y3="-1.93193955" z3="2.56625944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.9858337" y3="-2.24670254" z3="4.00289087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.79427119" y3="-0.15851745" z3="3.50781457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.68092279" y3="-0.18264092" z3="2.84518013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.164518" y3="0.14862275" z3="4.50239901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.18758516" y3="0.89306243" z3="2.99436768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.02324329" y3="1.03773524" z3="3.70047259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.30736288" y3="1.87142365" z3="2.85733411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.62060374" y3="0.59309269" z3="2.02167591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.30331872" y3="-3.36425382" z3="7.96174336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.15418461" y3="-1.51320151" z3="6.74062424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.1001453" y3="-1.05363183" z3="6.43504508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52829444" y3="-2.876112" z3="8.03053611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.21698163" y3="1.57957082" z3="10.46064541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.70890712" y3="2.13649339" z3="10.23096682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.97895643" y3="1.87032283" z3="9.71300694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.57253507" y3="1.91478119" z3="11.45272501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.03737728" y3="0.07192437" z3="10.43061498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.88177091" y3="-0.46308978" z3="10.73598248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.81388653" y3="-0.18194016" z3="11.17339185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.48615899" y3="-0.45268704" z3="9.0620471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.58101458" y3="-1.55515899" z3="9.09514282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.27771735" y3="-0.22922693" z3="8.29541072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.81870466" y3="0.14819147" z3="8.63464664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.77704511" y3="0.2018905" z3="9.38991798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.79432339" y3="0.78436035" z3="7.71802798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.8984,-2.7948,10.9813;-1.9549,-3.3654,10.9172;-3.123,-2.603,12.0473;-2.7456,-1.8213,10.4844;-4.0389,-3.5548,10.3099;-4.9497,-2.9268,10.3112;-4.2825,-4.4735,10.8818;-3.732,-3.9735,8.8729;-4.5928,-4.5457,8.4704;-2.8382,-4.6209,8.8538;-2.2295,-2.638,7.5675;-.9313,-1.2662,5.9076;-.0834,-1.8084,6.3667;-.6544,-.1866,5.918;-1.0622,-1.717,4.4428;-1.8966,-1.1651,3.967;-1.3683,-2.7788,4.4389;.208,-1.5732,3.5948;-.0008,-1.9319,2.5663;.9858,-2.2467,4.0029;.7943,-.1585,3.5078;1.6809,-.1826,2.8452;1.1645,.1486,4.5024;-.1876,.8931,2.9944;-1.0232,1.0377,3.7005;.3074,1.8714,2.8573;-.6206,.5931,2.0217;-1.3033,-3.3643,7.9617;-2.1542,-1.5132,6.7406;-3.1001,-1.0536,6.435;-3.5283,-2.8761,8.0305;.217,1.5796,10.4606;-.7089,2.1365,10.231;.979,1.8703,9.713;.5725,1.9148,11.4527;-.0374,.0719,10.4306;.8818,-.4631,10.736;-.8139,-.1819,11.1734;-.4862,-.4527,9.062;-.581,-1.5552,9.0951;.2777,-.2292,8.2954;-1.8187,.1482,8.6346;-2.777,.2019,9.3899;-1.7943,.7844,7.718;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603336732168</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <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">0.001176627075 0.000232767032 0.031814230630 0.008703772863</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.003492750 0.000003906 0.000076911 0.000112052 0.000255132 0.000389423 0.000543173 0.000752486 0.001180703 0.001516592 0.001692040 0.002518317 0.002802409 0.004079434 0.004588419 0.005092157 0.005920163 0.006064756 0.007508604 0.008368766 0.010163733 0.011615943 0.012696902 0.017809225 0.019392759 0.021797720 0.024574799 0.026361787 0.029560932 0.031595647 0.033292523 0.033801189 0.036004079 0.037464009 0.040740208 0.042589044 0.046073429 0.046677689 0.047575435 0.050046224 0.051328318 0.053275425 0.056053998 0.057570885 0.058431846 0.058776018 0.060787343 0.067633164 0.071435625 0.074282229 0.075825181 0.076392276 0.078319454 0.079280567 0.081563547 0.082835998 0.086134432 0.098774091 0.099350412 0.100656516 0.109093979 0.111517223 0.113521034 0.114746201 0.115916705 0.129278106 0.129627630 0.134997115 0.139451646 0.139770079 0.144719136 0.156549316 0.159773127 0.164607821 0.176266687 0.176989454 0.178505374 0.184674816 0.199703094 0.202224731 0.208959307 0.212545126 0.224280957 0.248781955 0.249526095 0.293070750 0.310092524 0.354619631 0.374194832 0.409846797 0.428199627 0.480880347 0.494208502 0.523167256 0.586743594 0.615303211 0.631342656 0.658954809 0.727334356 0.742703604 0.754360474 0.763126323 0.768066308 0.776247722 0.780565684 0.787578425 0.789123172 0.794571384 0.804445668 0.816283908 0.817781206 0.824141698 0.839748138 0.842084462 0.847921876 0.877217364 0.887221994 0.893110799 0.896157887 0.912067833 0.912616521 0.918946926 0.935434303 0.972328835 1.428533745 1.543594264</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.89210105" y3="-2.781716" z3="10.9806704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.94676892" y3="-3.34915823" z3="10.9157776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.11389767" y3="-2.58604479" z3="12.04661474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.74407319" y3="-1.80986333" z3="10.4788597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.03250456" y3="-3.54845471" z3="10.31649561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.94537828" y3="-2.92351189" z3="10.3179172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.27119004" y3="-4.46545531" z3="10.89335003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.72936996" y3="-3.97318188" z3="8.88035805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.59020596" y3="-4.54886195" z3="8.48309932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.83428771" y3="-4.61882953" z3="8.86151142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.23334824" y3="-2.63769085" z3="7.56817065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.93782054" y3="-1.26644991" z3="5.90626705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.08889487" y3="-1.80478779" z3="6.36800036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.66517593" y3="-0.18588339" z3="5.91599877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.06287434" y3="-1.71917875" z3="4.44205689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.89702873" y3="-1.17022921" z3="3.96244382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.36520036" y3="-2.78193366" z3="4.43767616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.21099327" y3="-1.57153283" z3="3.60030007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.00884136" y3="-1.9309854" z3="2.57065791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.9887485" y3="-2.24252414" z3="4.01278588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.7937259" y3="-0.15508914" z3="3.51662778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.68517866" y3="-0.17699047" z3="2.86023136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.15626175" y3="0.15378171" z3="4.51365214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.18760378" y3="0.89331746" z3="2.99565738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.02999032" y3="1.0344978" z3="3.69472202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.30508418" y3="1.8736059" z3="2.86382997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.61107866" y3="0.59255486" z3="2.0188155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.30415199" y3="-3.35726936" z3="7.96592095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.16091931" y3="-1.51582932" z3="6.73808733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.10853743" y3="-1.06251459" z3="6.42799899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53067016" y3="-2.87932617" z3="8.03165891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.21696062" y3="1.56533352" z3="10.47013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.70436946" y3="2.1289749" z3="10.23979105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.98563758" y3="1.86064084" z3="9.73109022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.56740467" y3="1.88783919" z3="11.46820592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.04461625" y3="0.05916347" z3="10.42213985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.86941742" y3="-0.48353615" z3="10.72847479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.82779933" y3="-0.19968061" z3="11.15586778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.48557544" y3="-0.44847332" z3="9.04514194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.57353755" y3="-1.55238319" z3="9.06332859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.27988112" y3="-0.21009233" z3="8.28414664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.82091991" y3="0.14865971" z3="8.61944021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.77545524" y3="0.2080779" z3="9.37979837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.80115163" y3="0.78039826" z3="7.69860354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.8921,-2.7817,10.9807;-1.9468,-3.3492,10.9158;-3.1139,-2.586,12.0466;-2.7441,-1.8099,10.4789;-4.0325,-3.5485,10.3165;-4.9454,-2.9235,10.3179;-4.2712,-4.4655,10.8934;-3.7294,-3.9732,8.8804;-4.5902,-4.5489,8.4831;-2.8343,-4.6188,8.8615;-2.2333,-2.6377,7.5682;-.9378,-1.2664,5.9063;-.0889,-1.8048,6.368;-.6652,-.1859,5.916;-1.0629,-1.7192,4.4421;-1.897,-1.1702,3.9624;-1.3652,-2.7819,4.4377;.211,-1.5715,3.6003;.0088,-1.931,2.5707;.9887,-2.2425,4.0128;.7937,-.1551,3.5166;1.6852,-.177,2.8602;1.1563,.1538,4.5137;-.1876,.8933,2.9957;-1.03,1.0345,3.6947;.3051,1.8736,2.8638;-.6111,.5926,2.0188;-1.3042,-3.3573,7.9659;-2.1609,-1.5158,6.7381;-3.1085,-1.0625,6.428;-3.5307,-2.8793,8.0317;.217,1.5653,10.4701;-.7044,2.129,10.2398;.9856,1.8606,9.7311;.5674,1.8878,11.4682;-.0446,.0592,10.4221;.8694,-.4835,10.7285;-.8278,-.1997,11.1559;-.4856,-.4485,9.0451;-.5735,-1.5524,9.0633;.2799,-.2101,8.2841;-1.8209,.1487,8.6194;-2.7755,.2081,9.3798;-1.8012,.7804,7.6986;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603402959521</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <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">0.002170589726 0.000314833810 0.023778774701 0.008702703436</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.003881067 0.000067526 0.000103071 0.000215974 0.000274254 0.000508450 0.000694788 0.000915593 0.001309809 0.001545665 0.001693042 0.002525430 0.002886600 0.004079607 0.004596168 0.005093737 0.005919296 0.006062938 0.007513932 0.008363502 0.010158883 0.011614127 0.012694384 0.017801185 0.019395197 0.021801719 0.024574719 0.026350097 0.029560635 0.031596258 0.033290061 0.033801973 0.036010709 0.037464648 0.040740228 0.042599016 0.046103968 0.046678144 0.047612673 0.050051616 0.051328587 0.053276633 0.056070109 0.057571708 0.058432852 0.058779967 0.060837708 0.067639518 0.071435763 0.074306506 0.075825058 0.076394067 0.078320292 0.079291387 0.081567246 0.082835870 0.086134486 0.098778684 0.099350431 0.100657448 0.109095697 0.111517877 0.113521185 0.114746539 0.115917112 0.129283218 0.129627433 0.134998283 0.139450731 0.139771773 0.144718319 0.156547763 0.159781423 0.164608478 0.176266836 0.176989236 0.178504765 0.184674197 0.199711544 0.202223894 0.208968765 0.212567105 0.224276423 0.248788503 0.249539356 0.293080738 0.310092433 0.354621166 0.374227371 0.409846644 0.428197743 0.480880413 0.494230801 0.523167623 0.586743600 0.615311584 0.631341163 0.658964723 0.727334990 0.742702477 0.754378608 0.763129082 0.768067915 0.776277681 0.780567381 0.787584759 0.789124472 0.794572157 0.804446140 0.816291480 0.817781541 0.824142175 0.839748309 0.842088670 0.847922207 0.877217957 0.887224613 0.893138066 0.896158525 0.912070956 0.912626207 0.918948131 0.935434375 0.972353942 1.428780930 1.543595994</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.88605618" y3="-2.76747111" z3="10.97761036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.93952518" y3="-3.33323053" z3="10.91477573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.10657179" y3="-2.56674975" z3="12.04288994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.74194853" y3="-1.7978277" z3="10.46989524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.02604185" y3="-3.53978721" z3="10.31929897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.9401353" y3="-2.91669251" z3="10.32020162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.2616677" y3="-4.45516674" z3="10.89998262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.72527523" y3="-3.96979098" z3="8.88430459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.58670301" y3="-4.54606355" z3="8.48976893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.83043206" y3="-4.61566611" z3="8.86565981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.23246662" y3="-2.63591435" z3="7.56822049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.93759915" y3="-1.25785605" z3="5.91185049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.08659251" y3="-1.793677" z3="6.37251475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.66643446" y3="-0.1772593" z3="5.91682259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.06595031" y3="-1.71651527" z3="4.45013175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.90061752" y3="-1.16956431" z3="3.96916264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.36729435" y3="-2.77958023" z3="4.44966122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.20795164" y3="-1.57087254" z3="3.60813171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.0064728" y3="-1.93251978" z3="2.57924041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.98540118" y3="-2.24091042" z3="4.02268443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.79073285" y3="-0.15461775" z3="3.52208207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.68353644" y3="-0.17820142" z3="2.86784184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.15130594" y3="0.15677879" z3="4.51885631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.18930171" y3="0.89251066" z3="2.99623844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.03452624" y3="1.03379623" z3="3.69163636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.30304141" y3="1.87303061" z3="2.86555661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.60844215" y3="0.59059456" z3="2.01804615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.30386823" y3="-3.36020904" z3="7.95514196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.15680776" y3="-1.50151847" z3="6.75138768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.10529901" y3="-1.05077309" z3="6.4402824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52764022" y3="-2.87834469" z3="8.03106654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.20437244" y3="1.55226502" z3="10.47134384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.71654324" y3="2.11473683" z3="10.23649805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.97884836" y3="1.85298307" z3="9.74038467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.54580017" y3="1.86984942" z3="11.47432703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.05292404" y3="0.04623777" z3="10.41362641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.85979276" y3="-0.49549336" z3="10.7259932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.84226917" y3="-0.21749676" z3="11.13917824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.47978835" y3="-0.45849138" z3="9.03153932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.55777511" y3="-1.5624115" z3="9.04775298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.29060621" y3="-0.2112534" z3="8.27821261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.81765912" y3="0.1298377" z3="8.59594486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.77465939" y3="0.18883757" z3="9.3560196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.78740846" y3="0.77985541" z3="7.69060742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.8861,-2.7675,10.9776;-1.9395,-3.3332,10.9148;-3.1066,-2.5667,12.0429;-2.7419,-1.7978,10.4699;-4.026,-3.5398,10.3193;-4.9401,-2.9167,10.3202;-4.2617,-4.4552,10.9;-3.7253,-3.9698,8.8843;-4.5867,-4.5461,8.4898;-2.8304,-4.6157,8.8657;-2.2325,-2.6359,7.5682;-.9376,-1.2579,5.9119;-.0866,-1.7937,6.3725;-.6664,-.1773,5.9168;-1.066,-1.7165,4.4501;-1.9006,-1.1696,3.9692;-1.3673,-2.7796,4.4497;.208,-1.5709,3.6081;.0065,-1.9325,2.5792;.9854,-2.2409,4.0227;.7907,-.1546,3.5221;1.6835,-.1782,2.8678;1.1513,.1568,4.5189;-.1893,.8925,2.9962;-1.0345,1.0338,3.6916;.303,1.873,2.8656;-.6084,.5906,2.018;-1.3039,-3.3602,7.9551;-2.1568,-1.5015,6.7514;-3.1053,-1.0508,6.4403;-3.5276,-2.8783,8.0311;.2044,1.5523,10.4713;-.7165,2.1147,10.2365;.9788,1.853,9.7404;.5458,1.8698,11.4743;-.0529,.0462,10.4136;.8598,-.4955,10.726;-.8423,-.2175,11.1392;-.4798,-.4585,9.0315;-.5578,-1.5624,9.0478;.2906,-.2113,8.2782;-1.8177,.1298,8.5959;-2.7747,.1888,9.356;-1.7874,.7799,7.6906;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603402917706</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <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">0.002697920172 0.000445758732 0.030565054926 0.008705051189</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.002858450 -0.000241450 0.000082357 0.000106692 0.000260410 0.000461547 0.000628153 0.000849847 0.001315703 0.001545346 0.001710783 0.002532535 0.003015602 0.004080898 0.004594967 0.005093737 0.005920382 0.006064062 0.007514835 0.008369266 0.010185344 0.011620579 0.012703099 0.017797220 0.019392474 0.021803332 0.024574959 0.026395586 0.029561444 0.031594485 0.033294561 0.033798630 0.036006139 0.037464831 0.040740279 0.042591388 0.046072076 0.046677907 0.047582871 0.050046431 0.051328576 0.053278902 0.056056032 0.057569878 0.058431365 0.058775321 0.060777260 0.067632420 0.071435845 0.074292899 0.075824470 0.076393274 0.078319774 0.079283730 0.081565171 0.082836667 0.086133725 0.098776004 0.099350492 0.100657543 0.109094916 0.111517760 0.113521038 0.114746659 0.115916858 0.129281102 0.129626902 0.134997929 0.139451796 0.139771502 0.144718593 0.156570047 0.159783545 0.164608042 0.176267060 0.176991799 0.178531666 0.184673780 0.199709584 0.202230402 0.208968040 0.212632390 0.224297551 0.248792991 0.249553488 0.293079077 0.310097449 0.354622013 0.374246292 0.409846772 0.428200438 0.480881568 0.494250050 0.523168511 0.586743755 0.615311536 0.631411395 0.658966436 0.727335508 0.742857923 0.754377622 0.763128878 0.768067835 0.776280150 0.780568687 0.787587849 0.789124575 0.794572215 0.804446164 0.816297486 0.817781727 0.824142172 0.839750829 0.842103073 0.847922003 0.877218027 0.887227393 0.893138028 0.896159790 0.912071251 0.912628117 0.918950628 0.935434352 0.972362972 1.428908712 1.543604993</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.8806294" y3="-2.75994124" z3="10.97189872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.93435064" y3="-3.32637712" z3="10.90959456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.09918679" y3="-2.55592025" z3="12.03693987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.73758877" y3="-1.79184509" z3="10.46109718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.02212104" y3="-3.53350888" z3="10.31797027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.93578614" y3="-2.90988932" z3="10.31938831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.25703505" y3="-4.44756522" z3="10.90082624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.72411961" y3="-3.96619857" z3="8.88332712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.58738334" y3="-4.53998874" z3="8.48969893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.83111607" y3="-4.61447374" z3="8.86333287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.23028837" y3="-2.63743539" z3="7.56394634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.93340156" y3="-1.24885212" z3="5.91981577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.08000012" y3="-1.78358536" z3="6.37732573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.66245681" y3="-0.16829938" z3="5.92079405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.06961019" y3="-1.71233593" z3="4.46064333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.90528738" y3="-1.16535674" z3="3.98175734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.37266637" y3="-2.77486836" z3="4.46566851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.20156496" y3="-1.57154991" z3="3.61411877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.00362175" y3="-1.93481701" z3="2.58662569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.97847939" y3="-2.24241551" z3="4.02816844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.78694827" y3="-0.15659422" z3="3.5244065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.67955655" y3="-0.18315344" z3="2.87000788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.148289" y3="0.15638814" z3="4.52045879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.19143377" y3="0.89102098" z3="2.99659385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.03735848" y3="1.03384838" z3="3.69085019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.30202041" y3="1.87095715" z3="2.8656352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.60966204" y3="0.58858399" z3="2.01818283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.30631591" y3="-3.37626033" z3="7.93125704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.14838992" y3="-1.48776685" z3="6.76702122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.09550231" y3="-1.02897549" z3="6.46417519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52405862" y3="-2.87536285" z3="8.02974236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.18848816" y3="1.547454" z3="10.46737823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.73432452" y3="2.10056438" z3="10.22020924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.96891831" y3="1.85205784" z3="9.74440345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.51523512" y3="1.87080934" z3="11.47271481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.0565989" y3="0.04000936" z3="10.41177067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.85718303" y3="-0.49441727" z3="10.7332737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.85072374" y3="-0.22716064" z3="11.13068156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.47023857" y3="-0.47118559" z3="9.02818247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.54235655" y3="-1.57512072" z3="9.0484548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.30430696" y3="-0.22248808" z3="8.27967674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.80844421" y3="0.11302618" z3="8.58316702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.77005897" y3="0.1702091" z3="9.33857087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.76723598" y3="0.77816786" z3="7.68262022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.8806,-2.7599,10.9719;-1.9344,-3.3264,10.9096;-3.0992,-2.5559,12.0369;-2.7376,-1.7918,10.4611;-4.0221,-3.5335,10.318;-4.9358,-2.9099,10.3194;-4.257,-4.4476,10.9008;-3.7241,-3.9662,8.8833;-4.5874,-4.54,8.4897;-2.8311,-4.6145,8.8633;-2.2303,-2.6374,7.5639;-.9334,-1.2489,5.9198;-.08,-1.7836,6.3773;-.6625,-.1683,5.9208;-1.0696,-1.7123,4.4606;-1.9053,-1.1654,3.9818;-1.3727,-2.7749,4.4657;.2016,-1.5715,3.6141;-.0036,-1.9348,2.5866;.9785,-2.2424,4.0282;.7869,-.1566,3.5244;1.6796,-.1832,2.87;1.1483,.1564,4.5205;-.1914,.891,2.9966;-1.0374,1.0338,3.6909;.302,1.871,2.8656;-.6097,.5886,2.0182;-1.3063,-3.3763,7.9313;-2.1484,-1.4878,6.767;-3.0955,-1.029,6.4642;-3.5241,-2.8754,8.0297;.1885,1.5475,10.4674;-.7343,2.1006,10.2202;.9689,1.8521,9.7444;.5152,1.8708,11.4727;-.0566,.04,10.4118;.8572,-.4944,10.7333;-.8507,-.2272,11.1307;-.4702,-.4712,9.0282;-.5424,-1.5751,9.0485;.3043,-.2225,8.2797;-1.8084,.113,8.5832;-2.7701,.1702,9.3386;-1.7672,.7782,7.6826;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603405134248</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <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">0.002459104286 0.000437318818 0.027296111093 0.008699973114</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.004508059 0.000016984 0.000102962 0.000160386 0.000274199 0.000468011 0.000656032 0.000862430 0.001324645 0.001550633 0.001711966 0.002534053 0.003169156 0.004082094 0.004597035 0.005094888 0.005926956 0.006065360 0.007517462 0.008518244 0.010328025 0.011655702 0.012786603 0.017874128 0.019398387 0.021833126 0.024576942 0.026697203 0.029568385 0.031603312 0.033353266 0.033805649 0.036007001 0.037467423 0.040740697 0.042594252 0.046085651 0.046680337 0.047635482 0.050057790 0.051329834 0.053283425 0.056064772 0.057572643 0.058434494 0.058778944 0.060856011 0.067651698 0.071443651 0.074294997 0.075828371 0.076401248 0.078325501 0.079291554 0.081572982 0.082837887 0.086137608 0.098778982 0.099351071 0.100658855 0.109097815 0.111518025 0.113521365 0.114747874 0.115916860 0.129280897 0.129630885 0.134998050 0.139454277 0.139771671 0.144737870 0.156690139 0.159803407 0.164608078 0.176268789 0.177002065 0.178604518 0.184687655 0.199719630 0.202234510 0.208976683 0.212986797 0.224351665 0.248800805 0.249582307 0.293079467 0.310108129 0.354622603 0.374282966 0.409846923 0.428207505 0.480887799 0.494279188 0.523170000 0.586746136 0.615311411 0.631566348 0.658968017 0.727337365 0.743282059 0.754378831 0.763129165 0.768068118 0.776291197 0.780570824 0.787601150 0.789125165 0.794573730 0.804446120 0.816302807 0.817781793 0.824142602 0.839756802 0.842148381 0.847922376 0.877218458 0.887232476 0.893173186 0.896162366 0.912072066 0.912630783 0.918967309 0.935434323 0.972409738 1.429093790 1.543726416</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.86999311" y3="-2.74570907" z3="10.96834391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.92255307" y3="-3.3099242" z3="10.90284048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.08398205" y3="-2.5398523" z3="12.03392503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.73213547" y3="-1.77836525" z3="10.45465123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.012799" y3="-3.52300595" z3="10.32130917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.92729977" y3="-2.90063997" z3="10.32451665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.24411909" y3="-4.4355827" z3="10.90784159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.71994505" y3="-3.96009209" z3="8.88688442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.58459702" y3="-4.53498832" z3="8.49819847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.82699102" y3="-4.60835983" z3="8.8656919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.23029178" y3="-2.63308813" z3="7.5616698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.93495953" y3="-1.24462858" z3="5.91613082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.08040635" y3="-1.77577123" z3="6.37572343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.66654968" y3="-0.16371131" z3="5.91273953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.06944206" y3="-1.71428034" z3="4.45872717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.90581519" y3="-1.17096355" z3="3.97674522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.36996572" y3="-2.77751807" z3="4.46732616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.20222225" y3="-1.57394509" z3="3.61290846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.00147023" y3="-1.94030203" z3="2.58632474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.97988881" y3="-2.24247968" z3="4.0293458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.78534874" y3="-0.15839296" z3="3.51970142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.67797142" y3="-0.18527656" z3="2.86576153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.14606839" y3="0.15752014" z3="4.51475125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.19432269" y3="0.88651914" z3="2.98899666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.04083521" y3="1.029219" z3="3.68208965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.29731509" y3="1.86698957" z3="2.85648179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.61114689" y3="0.58155773" z3="2.01108308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.30462509" y3="-3.37139683" z3="7.92783468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.14897757" y3="-1.48135175" z3="6.76547176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.09625161" y3="-1.02205836" z3="6.46377211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52293743" y3="-2.87205247" z3="8.02842778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.1730584" y3="1.53327943" z3="10.48743731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.75114984" y3="2.08480062" z3="10.24097841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.95614069" y3="1.84850899" z3="9.77169956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.49283439" y3="1.8477836" z3="11.49851622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.06500675" y3="0.02511618" z3="10.41549193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.84983094" y3="-0.50856837" z3="10.73571672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.86037757" y3="-0.2519271" z3="11.12957784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.47012162" y3="-0.47585206" z3="9.0253686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.54298515" y3="-1.57976136" z3="9.03792782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.31014061" y3="-0.22262718" z3="8.28417412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.80461113" y3="0.11273497" z3="8.57297122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.76946769" y3="0.17481299" z3="9.32507078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.75305006" y3="0.78301763" z3="7.68122662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.87,-2.7457,10.9683;-1.9226,-3.3099,10.9028;-3.084,-2.5399,12.0339;-2.7321,-1.7784,10.4547;-4.0128,-3.523,10.3213;-4.9273,-2.9006,10.3245;-4.2441,-4.4356,10.9078;-3.7199,-3.9601,8.8869;-4.5846,-4.535,8.4982;-2.827,-4.6084,8.8657;-2.2303,-2.6331,7.5617;-.935,-1.2446,5.9161;-.0804,-1.7758,6.3757;-.6665,-.1637,5.9127;-1.0694,-1.7143,4.4587;-1.9058,-1.171,3.9767;-1.37,-2.7775,4.4673;.2022,-1.5739,3.6129;-.0015,-1.9403,2.5863;.9799,-2.2425,4.0293;.7853,-.1584,3.5197;1.678,-.1853,2.8658;1.1461,.1575,4.5148;-.1943,.8865,2.989;-1.0408,1.0292,3.6821;.2973,1.867,2.8565;-.6111,.5816,2.0111;-1.3046,-3.3714,7.9278;-2.149,-1.4814,6.7655;-3.0963,-1.0221,6.4638;-3.5229,-2.8721,8.0284;.1731,1.5333,10.4874;-.7511,2.0848,10.241;.9561,1.8485,9.7717;.4928,1.8478,11.4985;-.065,.0251,10.4155;.8498,-.5086,10.7357;-.8604,-.2519,11.1296;-.4701,-.4759,9.0254;-.543,-1.5798,9.0379;.3101,-.2226,8.2842;-1.8046,.1127,8.573;-2.7695,.1748,9.3251;-1.7531,.783,7.6812;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603419426854</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <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">0.001234152888 0.000252764987 0.029611280528 0.008707078981</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.004522359 -0.000085834 0.000104303 0.000199960 0.000314141 0.000482125 0.000666711 0.000867360 0.001324577 0.001557468 0.001719836 0.002537606 0.003162617 0.004095520 0.004601325 0.005094106 0.005927975 0.006141941 0.007519216 0.008530417 0.010352182 0.011656515 0.012816983 0.017871437 0.019397632 0.021868814 0.024581586 0.026728750 0.029567545 0.031603363 0.033361602 0.033804424 0.036015119 0.037467158 0.040741131 0.042598905 0.046100655 0.046679981 0.047640007 0.050060034 0.051330444 0.053282802 0.056067972 0.057573425 0.058437174 0.058780079 0.060847726 0.067648886 0.071443014 0.074299871 0.075827790 0.076399718 0.078324630 0.079290480 0.081572037 0.082837870 0.086137078 0.098779631 0.099351324 0.100658739 0.109097614 0.111517990 0.113521331 0.114748658 0.115917456 0.129280456 0.129636182 0.134998140 0.139454935 0.139771439 0.144736466 0.156719124 0.159803998 0.164610705 0.176268889 0.177003636 0.178624151 0.184685772 0.199725845 0.202247844 0.209002989 0.213000159 0.224351051 0.248801433 0.249589115 0.293082466 0.310112546 0.354624482 0.374360686 0.409846916 0.428208376 0.480890450 0.494355947 0.523171736 0.586746173 0.615316336 0.631655806 0.658970550 0.727337421 0.743469734 0.754391571 0.763131193 0.768070328 0.776328509 0.780570878 0.787601472 0.789125158 0.794578681 0.804446416 0.816333661 0.817782818 0.824142587 0.839761827 0.842191348 0.847922194 0.877218711 0.887234022 0.893172510 0.896162675 0.912073375 0.912648053 0.918984179 0.935435082 0.972438541 1.429102093 1.543777731</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.86669763" y3="-2.74080569" z3="10.96506792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.91836875" y3="-3.30332271" z3="10.89743999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.07826149" y3="-2.53510431" z3="12.03107707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.73205276" y3="-1.77345609" z3="10.45048014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.00941771" y3="-3.51995945" z3="10.32052097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.92544783" y3="-2.89977132" z3="10.32733771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.23686847" y3="-4.4341956" z3="10.90582328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.71832766" y3="-3.95331444" z3="8.88488421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.58353969" y3="-4.52588922" z3="8.49480609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.82602587" y3="-4.60232671" z3="8.86062124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.23000341" y3="-2.628128" z3="7.55698567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.93352823" y3="-1.23782021" z3="5.91550807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.07686164" y3="-1.7648119" z3="6.37589158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.66774716" y3="-0.15648523" z3="5.9055316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.06888761" y3="-1.71665641" z3="4.46101541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.90705458" y3="-1.17855821" z3="3.97615821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.36590383" y3="-2.78089431" z3="4.4757916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.20221942" y3="-1.57778494" z3="3.61341815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.00067029" y3="-1.95139268" z3="2.58908123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.98236128" y3="-2.24130231" z3="4.03364112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.78123153" y3="-0.16102779" z3="3.51096128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.67531075" y3="-0.1898853" z3="2.85860781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.13939772" y3="0.16336903" z3="4.50460703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.20110509" y3="0.87699781" z3="2.97095268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.05072431" y3="1.0207253" z3="3.66065653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.28736293" y3="1.85864178" z3="2.83432735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.61372031" y3="0.56443708" z3="1.99313456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.307703" y3="-3.37478104" z3="7.90818974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.14471335" y3="-1.46977534" z3="6.77102863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.09168256" y3="-1.00889394" z3="6.47043216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52024869" y3="-2.86212693" z3="8.03073265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.16386922" y3="1.52616182" z3="10.51169171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.76225257" y3="2.07619611" z3="10.26806954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.94759248" y3="1.85133305" z3="9.80131084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.48025533" y3="1.83215752" z3="11.52660731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.06855705" y3="0.01752702" z3="10.42482608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.84661343" y3="-0.51593308" z3="10.74526857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.8662304" y3="-0.26852843" z3="11.13245673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.46443276" y3="-0.47387012" z3="9.028391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.53379867" y3="-1.57811317" z3="9.03451653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.32044016" y3="-0.21408138" z3="8.29377039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.79817469" y3="0.11344172" z3="8.56996995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.76390738" y3="0.17954673" z3="9.32227347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.74210058" y3="0.7878486" z3="7.67850903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.8667,-2.7408,10.9651;-1.9184,-3.3033,10.8974;-3.0783,-2.5351,12.0311;-2.7321,-1.7735,10.4505;-4.0094,-3.52,10.3205;-4.9254,-2.8998,10.3273;-4.2369,-4.4342,10.9058;-3.7183,-3.9533,8.8849;-4.5835,-4.5259,8.4948;-2.826,-4.6023,8.8606;-2.23,-2.6281,7.557;-.9335,-1.2378,5.9155;-.0769,-1.7648,6.3759;-.6677,-.1565,5.9055;-1.0689,-1.7167,4.461;-1.9071,-1.1786,3.9762;-1.3659,-2.7809,4.4758;.2022,-1.5778,3.6134;-.0007,-1.9514,2.5891;.9824,-2.2413,4.0336;.7812,-.161,3.511;1.6753,-.1899,2.8586;1.1394,.1634,4.5046;-.2011,.877,2.971;-1.0507,1.0207,3.6607;.2874,1.8586,2.8343;-.6137,.5644,1.9931;-1.3077,-3.3748,7.9082;-2.1447,-1.4698,6.771;-3.0917,-1.0089,6.4704;-3.5202,-2.8621,8.0307;.1639,1.5262,10.5117;-.7623,2.0762,10.2681;.9476,1.8513,9.8013;.4803,1.8322,11.5266;-.0686,.0175,10.4248;.8466,-.5159,10.7453;-.8662,-.2685,11.1325;-.4644,-.4739,9.0284;-.5338,-1.5781,9.0345;.3204,-.2141,8.2938;-1.7982,.1134,8.57;-2.7639,.1795,9.3223;-1.7421,.7878,7.6785;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603422550698</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <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">0.002274392925 0.000392634586 0.030846162845 0.008696108623</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.004535101 -0.000344742 0.000106097 0.000194885 0.000315565 0.000489003 0.000671419 0.000868982 0.001334745 0.001556060 0.001726202 0.002541737 0.003170504 0.004128696 0.004607121 0.005096816 0.005928328 0.006352591 0.007653719 0.008529807 0.010392637 0.011656545 0.012854584 0.017871371 0.019400578 0.021888708 0.024587289 0.026738588 0.029569360 0.031603422 0.033362063 0.033805221 0.036035279 0.037467481 0.040741076 0.042606729 0.046130423 0.046679721 0.047649919 0.050060433 0.051330605 0.053283203 0.056074411 0.057575382 0.058436466 0.058780730 0.060887385 0.067650386 0.071445765 0.074308170 0.075827746 0.076401088 0.078324124 0.079291824 0.081571842 0.082842390 0.086137129 0.098783046 0.099351804 0.100659160 0.109097889 0.111518726 0.113521482 0.114748595 0.115919355 0.129283155 0.129637354 0.134998268 0.139459926 0.139774966 0.144736379 0.156728182 0.159804081 0.164613904 0.176273446 0.177004649 0.178639207 0.184688485 0.199725992 0.202249675 0.209023925 0.213007772 0.224350750 0.248802369 0.249679326 0.293082230 0.310118777 0.354625899 0.374360941 0.409848038 0.428241611 0.480917703 0.494383533 0.523181701 0.586746199 0.615318314 0.631668562 0.658978627 0.727338117 0.743545768 0.754393411 0.763132985 0.768070824 0.776351119 0.780570885 0.787603410 0.789125500 0.794579359 0.804447259 0.816365693 0.817782988 0.824144628 0.839762906 0.842203561 0.847922989 0.877218982 0.887235584 0.893189950 0.896162778 0.912073524 0.912653534 0.919008981 0.935440097 0.972702615 1.429232495 1.543961415</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.86581443" y3="-2.73587688" z3="10.96216177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.9169842" y3="-3.29736049" z3="10.89466595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.07835216" y3="-2.53096119" z3="12.02808085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.73167575" y3="-1.768066" z3="10.44864565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.00735914" y3="-3.51545624" z3="10.31631817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.92356589" y3="-2.8957303" z3="10.32270481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.23478856" y3="-4.42995892" z3="10.90115023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.71543259" y3="-3.94853801" z3="8.88056472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.58052449" y3="-4.52157666" z3="8.49008686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.82278744" y3="-4.59718791" z3="8.85700297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.2251873" y3="-2.61947136" z3="7.55912565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.93148724" y3="-1.22945293" z3="5.91422554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.07271936" y3="-1.75116224" z3="6.3769113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.66930362" y3="-0.1472396" z3="5.89859471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.06780935" y3="-1.7171243" z3="4.46300778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.90776803" y3="-1.18339296" z3="3.97679166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.36348317" y3="-2.78147584" z3="4.48579024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.20136822" y3="-1.5815434" z3="3.61292599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.0020461" y3="-1.96270526" z3="2.59162468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.98314914" y3="-2.24033521" z3="4.03722027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.77665211" y3="-0.16414042" z3="3.5001981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.67057813" y3="-0.19525504" z3="2.84809868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.13383187" y3="0.16816318" z3="4.49139815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.20818419" y3="0.86731463" z3="2.95278047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.05724625" y3="1.01450213" z3="3.64181122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.27772539" y3="1.84891197" z3="2.80776577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.62083183" y3="0.54622508" z3="1.97815894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.29930972" y3="-3.36165291" z3="7.92126474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.14252343" y3="-1.46188546" z3="6.76948398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.08954001" y3="-0.99995242" z3="6.47114442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51763583" y3="-2.85768928" z3="8.02532685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.15497639" y3="1.51570395" z3="10.53343146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.77174243" y3="2.06192219" z3="10.28628303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.94323719" y3="1.85034083" z3="9.832157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.46086996" y3="1.81551898" z3="11.55277278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.06980218" y3="0.00739433" z3="10.43325905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.84589726" y3="-0.52466999" z3="10.75359637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.87000932" y3="-0.28797797" z3="11.13411978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.45748512" y3="-0.47261759" z3="9.03077337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.52239481" y3="-1.57742087" z3="9.02479729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.32919706" y3="-0.20211703" z3="8.30172286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.7911319" y3="0.11765856" z3="8.57417015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.75748406" y3="0.18179205" z3="9.32457698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.7334346" y3="0.79393413" z3="7.68568162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.8658,-2.7359,10.9622;-1.917,-3.2974,10.8947;-3.0784,-2.531,12.0281;-2.7317,-1.7681,10.4486;-4.0074,-3.5155,10.3163;-4.9236,-2.8957,10.3227;-4.2348,-4.43,10.9012;-3.7154,-3.9485,8.8806;-4.5805,-4.5216,8.4901;-2.8228,-4.5972,8.857;-2.2252,-2.6195,7.5591;-.9315,-1.2295,5.9142;-.0727,-1.7512,6.3769;-.6693,-.1472,5.8986;-1.0678,-1.7171,4.463;-1.9078,-1.1834,3.9768;-1.3635,-2.7815,4.4858;.2014,-1.5815,3.6129;-.002,-1.9627,2.5916;.9831,-2.2403,4.0372;.7767,-.1641,3.5002;1.6706,-.1953,2.8481;1.1338,.1682,4.4914;-.2082,.8673,2.9528;-1.0572,1.0145,3.6418;.2777,1.8489,2.8078;-.6208,.5462,1.9782;-1.2993,-3.3617,7.9213;-2.1425,-1.4619,6.7695;-3.0895,-1,6.4711;-3.5176,-2.8577,8.0253;.155,1.5157,10.5334;-.7717,2.0619,10.2863;.9432,1.8503,9.8322;.4609,1.8155,11.5528;-.0698,.0074,10.4333;.8459,-.5247,10.7536;-.87,-.288,11.1341;-.4575,-.4726,9.0308;-.5224,-1.5774,9.0248;.3292,-.2021,8.3017;-1.7911,.1177,8.5742;-2.7575,.1818,9.3246;-1.7334,.7939,7.6857;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603418483171</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <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">0.003529596383 0.000589756154 0.032077913326 0.008709049596</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.004518143 -0.000795318 0.000106464 0.000200055 0.000327840 0.000488611 0.000670351 0.000869364 0.001353354 0.001587839 0.001726029 0.002550305 0.003200517 0.004137860 0.004607966 0.005097850 0.005934362 0.006609065 0.008113003 0.008576221 0.010492049 0.011656790 0.012914378 0.017873896 0.019402711 0.021902722 0.024594409 0.026736819 0.029577285 0.031603488 0.033363556 0.033805197 0.036076752 0.037469213 0.040744519 0.042622664 0.046184464 0.046679698 0.047707172 0.050073662 0.051330579 0.053282886 0.056099643 0.057580273 0.058441962 0.058780760 0.060946954 0.067650847 0.071446177 0.074317783 0.075828304 0.076426932 0.078324994 0.079303303 0.081571840 0.082853526 0.086138627 0.098786462 0.099356269 0.100667477 0.109100039 0.111524925 0.113521512 0.114749393 0.115921069 0.129281413 0.129651026 0.135002889 0.139482043 0.139779766 0.144736470 0.156736303 0.159804906 0.164616592 0.176282147 0.177004929 0.178650532 0.184695910 0.199728840 0.202255532 0.209089793 0.213006552 0.224366097 0.248816519 0.249680493 0.293084309 0.310169188 0.354627060 0.374361836 0.409847821 0.428353130 0.481004308 0.494422015 0.523196112 0.586747136 0.615322655 0.631693645 0.659000896 0.727340477 0.743555224 0.754396614 0.763132949 0.768072519 0.776350725 0.780572618 0.787604056 0.789125731 0.794581324 0.804452858 0.816390948 0.817783004 0.824150192 0.839762841 0.842205493 0.847925339 0.877220201 0.887239932 0.893189060 0.896167162 0.912073839 0.912683174 0.919061713 0.935444117 0.973311200 1.429860372 1.544471839</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.86670891" y3="-2.73332683" z3="10.96349571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.91664396" y3="-3.29296335" z3="10.89540338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.07968911" y3="-2.53065803" z3="12.02982659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.73410553" y3="-1.76444557" z3="10.45107453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.00651721" y3="-3.51435809" z3="10.31592955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.92417244" y3="-2.89663608" z3="10.32263433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.23237479" y3="-4.4305098" z3="10.89892643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.71170174" y3="-3.94322876" z3="8.8797038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.57466228" y3="-4.5172673" z3="8.48612884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.81771706" y3="-4.58996259" z3="8.85525098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.22569445" y3="-2.6138643" z3="7.55235921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.93107785" y3="-1.22266513" z3="5.91164337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.07024761" y3="-1.73874567" z3="6.37667572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.67311688" y3="-0.13974397" z3="5.88957919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.06434714" y3="-1.72014966" z3="4.46282707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.90613038" y3="-1.19320635" z3="3.97184515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.35505788" y3="-2.78590085" z3="4.49159818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.205105" y3="-1.58505673" z3="3.61203886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.00358831" y3="-1.97456754" z3="2.59327372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.98988294" y3="-2.23749725" z3="4.04076256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.77464935" y3="-0.16608927" z3="3.48844942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.66824834" y3="-0.19835181" z3="2.83583857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.1312683" y3="0.17505631" z3="4.4768746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.21478275" y3="0.85726866" z3="2.93401766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.06369671" y3="1.00667376" z3="3.62299628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.26729638" y3="1.83962826" z3="2.78041796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.627436" y3="0.52658648" z3="1.96240964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.30395492" y3="-3.36309292" z3="7.89610676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.14049961" y3="-1.45362819" z3="6.770316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.08769721" y3="-0.99216665" z3="6.47128686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5145611" y3="-2.84824293" z3="8.02998598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.15247316" y3="1.50923769" z3="10.55870239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.77486362" y3="2.05889165" z3="10.31836094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.93980388" y3="1.85179972" z3="9.86095426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.45923263" y3="1.79711499" z3="11.58185382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.07108546" y3="0.00144343" z3="10.4419485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.84533165" y3="-0.53336758" z3="10.75698539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.87048122" y3="-0.30169261" z3="11.14010395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.45712995" y3="-0.46632257" z3="9.035153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.52337982" y3="-1.57026428" z3="9.0227539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.33131985" y3="-0.19212324" z3="8.31034649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.78943399" y3="0.12467388" z3="8.5774313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.75592708" y3="0.19041671" z3="9.32893453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.73166693" y3="0.80069169" z3="7.68916747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.8667,-2.7333,10.9635;-1.9166,-3.293,10.8954;-3.0797,-2.5307,12.0298;-2.7341,-1.7644,10.4511;-4.0065,-3.5144,10.3159;-4.9242,-2.8966,10.3226;-4.2324,-4.4305,10.8989;-3.7117,-3.9432,8.8797;-4.5747,-4.5173,8.4861;-2.8177,-4.59,8.8553;-2.2257,-2.6139,7.5524;-.9311,-1.2227,5.9116;-.0702,-1.7387,6.3767;-.6731,-.1397,5.8896;-1.0643,-1.7201,4.4628;-1.9061,-1.1932,3.9718;-1.3551,-2.7859,4.4916;.2051,-1.5851,3.612;.0036,-1.9746,2.5933;.9899,-2.2375,4.0408;.7746,-.1661,3.4884;1.6682,-.1984,2.8358;1.1313,.1751,4.4769;-.2148,.8573,2.934;-1.0637,1.0067,3.623;.2673,1.8396,2.7804;-.6274,.5266,1.9624;-1.304,-3.3631,7.8961;-2.1405,-1.4536,6.7703;-3.0877,-.9922,6.4713;-3.5146,-2.8482,8.03;.1525,1.5092,10.5587;-.7749,2.0589,10.3184;.9398,1.8518,9.861;.4592,1.7971,11.5819;-.0711,.0014,10.4419;.8453,-.5334,10.757;-.8705,-.3017,11.1401;-.4571,-.4663,9.0352;-.5234,-1.5703,9.0228;.3313,-.1921,8.3103;-1.7894,.1247,8.5774;-2.7559,.1904,9.3289;-1.7317,.8007,7.6892;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603415467765</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <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">0.004106219525 0.000690922412 0.029219804800 0.008708758040</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.004600720 -0.000762390 0.000106465 0.000205199 0.000326937 0.000488650 0.000671542 0.000869403 0.001356022 0.001600122 0.001728238 0.002556183 0.003197487 0.004138901 0.004607835 0.005097814 0.005938275 0.006737874 0.008397214 0.008814078 0.010617691 0.011659498 0.013002534 0.017877387 0.019402228 0.021916535 0.024603038 0.026778557 0.029594347 0.031603541 0.033371752 0.033806305 0.036123483 0.037472343 0.040751227 0.042645743 0.046255458 0.046682603 0.047833922 0.050103591 0.051330624 0.053282752 0.056125096 0.057590695 0.058449378 0.058780933 0.061063219 0.067652001 0.071446557 0.074334046 0.075828337 0.076462450 0.078330317 0.079319882 0.081571875 0.082872457 0.086145136 0.098791389 0.099366911 0.100684810 0.109104676 0.111538456 0.113521451 0.114751619 0.115923925 0.129281435 0.129677205 0.135007460 0.139512883 0.139786343 0.144739446 0.156738807 0.159812089 0.164624831 0.176302715 0.177005489 0.178660882 0.184729339 0.199730048 0.202281408 0.209160244 0.213016077 0.224410936 0.248838655 0.249691705 0.293096583 0.310294277 0.354627264 0.374385049 0.409852395 0.428512414 0.481145528 0.494441577 0.523231693 0.586755664 0.615329497 0.631700631 0.659031087 0.727341834 0.743555236 0.754401452 0.763133398 0.768072409 0.776350658 0.780574303 0.787604230 0.789126407 0.794581663 0.804460241 0.816405057 0.817784061 0.824159357 0.839763597 0.842205038 0.847926724 0.877232344 0.887252826 0.893192253 0.896167796 0.912073743 0.912714815 0.919147108 0.935449181 0.974450342 1.430715628 1.545457822</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.86777406" y3="-2.73280409" z3="10.96195963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.91731696" y3="-3.2916685" z3="10.89409096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.08282563" y3="-2.53351807" z3="12.02849997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.73471811" y3="-1.7622833" z3="10.45305754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.00598672" y3="-3.51253624" z3="10.31031707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.92429059" y3="-2.89579908" z3="10.31833647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.23163271" y3="-4.43068214" z3="10.89018527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.70983232" y3="-3.93747149" z3="8.87302739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.57246564" y3="-4.51081631" z3="8.47770296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.81529682" y3="-4.58339599" z3="8.84780257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.22189611" y3="-2.60424607" z3="7.55333799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.92899954" y3="-1.21134722" z3="5.91209545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.06584477" y3="-1.72066022" z3="6.3805855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.67580402" y3="-0.12743356" z3="5.88293344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.06176826" y3="-1.72036648" z3="4.46751591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.90598458" y3="-1.20014189" z3="3.97392432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.34929827" y3="-2.78661408" z3="4.50617186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.20611535" y3="-1.58835614" z3="3.61463567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.00528301" y3="-1.9880192" z3="2.59968731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.99352669" y3="-2.23383862" z3="4.04917352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.76981302" y3="-0.16824742" z3="3.47813222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.6642347" y3="-0.20298407" z3="2.8265485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.12403008" y3="0.18385639" z3="4.46389933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.22373793" y3="0.84560141" z3="2.91314852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.07437578" y3="0.99771433" z3="3.59980296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.25428012" y3="1.82866347" z3="2.75119816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.63381261" y3="0.50405171" z3="1.94390534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.29626697" y3="-3.35075911" z3="7.90655431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.13835874" y3="-1.44209168" z3="6.77056301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.08492964" y3="-0.97695966" z3="6.47566477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51253609" y3="-2.8415124" z3="8.02437032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.14796403" y3="1.50032852" z3="10.57724267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.7804792" y3="2.04842179" z3="10.33924785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.93565736" y3="1.84936721" z3="9.88306765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.45250914" y3="1.78275217" z3="11.6017692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.07165851" y3="-0.00659352" z3="10.45033218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.84462975" y3="-0.54076326" z3="10.76552576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.87349205" y3="-0.31621703" z3="11.14288218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.45143344" y3="-0.46562643" z3="9.03893361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.51405265" y3="-1.57018817" z3="9.01693341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.33883191" y3="-0.18314067" z3="8.31834814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.78362102" y3="0.12789994" z3="8.58201531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.7514275" y3="0.19033607" z3="9.33121357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.72331968" y3="0.80747642" z3="7.69603307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.8678,-2.7328,10.962;-1.9173,-3.2917,10.8941;-3.0828,-2.5335,12.0285;-2.7347,-1.7623,10.4531;-4.006,-3.5125,10.3103;-4.9243,-2.8958,10.3183;-4.2316,-4.4307,10.8902;-3.7098,-3.9375,8.873;-4.5725,-4.5108,8.4777;-2.8153,-4.5834,8.8478;-2.2219,-2.6042,7.5533;-.929,-1.2113,5.9121;-.0658,-1.7207,6.3806;-.6758,-.1274,5.8829;-1.0618,-1.7204,4.4675;-1.906,-1.2001,3.9739;-1.3493,-2.7866,4.5062;.2061,-1.5884,3.6146;.0053,-1.988,2.5997;.9935,-2.2338,4.0492;.7698,-.1682,3.4781;1.6642,-.203,2.8265;1.124,.1839,4.4639;-.2237,.8456,2.9131;-1.0744,.9977,3.5998;.2543,1.8287,2.7512;-.6338,.5041,1.9439;-1.2963,-3.3508,7.9066;-2.1384,-1.4421,6.7706;-3.0849,-.977,6.4757;-3.5125,-2.8415,8.0244;.148,1.5003,10.5772;-.7805,2.0484,10.3392;.9357,1.8494,9.8831;.4525,1.7828,11.6018;-.0717,-.0066,10.4503;.8446,-.5408,10.7655;-.8735,-.3162,11.1429;-.4514,-.4656,9.0389;-.5141,-1.5702,9.0169;.3388,-.1831,8.3183;-1.7836,.1279,8.582;-2.7514,.1903,9.3312;-1.7233,.8075,7.696;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603421747631</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <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">0.003152326485 0.000513231473 0.031423148409 0.008707093750</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.004624928 -0.000358154 0.000106553 0.000207385 0.000325563 0.000488689 0.000672349 0.000869496 0.001356720 0.001600287 0.001730779 0.002558792 0.003201058 0.004138787 0.004609420 0.005098421 0.005941493 0.006769854 0.008436658 0.008964316 0.010697128 0.011661051 0.013067788 0.017879295 0.019404357 0.021920842 0.024605256 0.026810159 0.029608541 0.031603603 0.033381383 0.033812092 0.036145337 0.037475643 0.040757223 0.042658446 0.046283163 0.046684567 0.047909200 0.050124076 0.051330733 0.053283214 0.056147091 0.057589534 0.058457143 0.058781370 0.061113461 0.067652066 0.071446466 0.074344743 0.075829142 0.076473172 0.078337236 0.079330750 0.081572304 0.082883844 0.086153146 0.098793966 0.099375316 0.100691153 0.109107685 0.111548561 0.113521422 0.114753563 0.115925268 0.129281904 0.129694348 0.135011679 0.139520251 0.139799859 0.144743143 0.156742888 0.159814679 0.164624176 0.176312818 0.177005452 0.178668632 0.184764112 0.199729744 0.202300570 0.209183889 0.213014677 0.224544941 0.248840171 0.249692694 0.293129258 0.310396200 0.354627966 0.374402854 0.409859822 0.428637087 0.481225256 0.494455210 0.523260562 0.586764328 0.615331007 0.631709928 0.659056017 0.727341889 0.743556683 0.754406704 0.763133646 0.768073048 0.776351535 0.780574611 0.787605928 0.789127597 0.794581707 0.804472324 0.816405798 0.817784437 0.824167810 0.839764309 0.842206715 0.847928169 0.877239019 0.887266781 0.893202199 0.896167963 0.912082459 0.912742582 0.919218574 0.935450407 0.975302751 1.431266354 1.546276037</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.86903863" y3="-2.73598585" z3="10.96111725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.91915855" y3="-3.29568542" z3="10.89197497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.08442575" y3="-2.53983299" z3="12.02825216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.73452127" y3="-1.7640103" z3="10.45512526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.00772097" y3="-3.51249322" z3="10.30627518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.92515843" y3="-2.89467118" z3="10.31520711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.23493241" y3="-4.4321987" z3="10.88299036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.71040214" y3="-3.93247008" z3="8.86789582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.57255351" y3="-4.50441919" z3="8.46947516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.8160726" y3="-4.57853318" z3="8.84091456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.22243001" y3="-2.59625678" z3="7.55054939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.92790212" y3="-1.20278257" z3="5.91255977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.06255723" y3="-1.70497805" z3="6.38453813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.680051" y3="-0.11802699" z3="5.87615444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.05654319" y3="-1.72323539" z3="4.47134458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.90304691" y3="-1.21139547" z3="3.97260892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.33810451" y3="-2.79079147" z3="4.51768133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.21148168" y3="-1.59120476" z3="3.61834969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.01403009" y3="-2.00174779" z3="2.60699136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.00277139" y3="-2.22763079" z3="4.05932547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.76622823" y3="-0.16886459" z3="3.46838343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.66101309" y3="-0.20416862" z3="2.81750898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.11791858" y3="0.19492682" z3="4.45067277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.23343022" y3="0.83317714" z3="2.8932267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.08393769" y3="0.9879077" z3="3.57894221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.23871111" y3="1.81714928" z3="2.71977501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.64267745" y3="0.47881588" z3="1.92846483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.29994622" y3="-3.3470073" z3="7.89395418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.13661331" y3="-1.43285145" z3="6.77255966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.08299409" y3="-0.9676336" z3="6.4771148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51210013" y3="-2.83248951" z3="8.02493471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.14874391" y3="1.49547147" z3="10.59727044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.77942777" y3="2.04416832" z3="10.36067774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.93858332" y3="1.85199516" z3="9.90859206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.44930802" y3="1.76898611" z3="11.62610407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.06907365" y3="-0.01097785" z3="10.4571227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.84787747" y3="-0.54743213" z3="10.76751964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.87001874" y3="-0.32731864" z3="11.14761409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.44842298" y3="-0.45890699" z3="9.04197347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.50961947" y3="-1.56319447" z3="9.01255434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.34122882" y3="-0.17009748" z3="8.3236557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.78144471" y3="0.13488182" z3="8.58893594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.74822963" y3="0.19435522" z3="9.34010618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.72370218" y3="0.81684521" z3="7.7053783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.869,-2.736,10.9611;-1.9192,-3.2957,10.892;-3.0844,-2.5398,12.0283;-2.7345,-1.764,10.4551;-4.0077,-3.5125,10.3063;-4.9252,-2.8947,10.3152;-4.2349,-4.4322,10.883;-3.7104,-3.9325,8.8679;-4.5726,-4.5044,8.4695;-2.8161,-4.5785,8.8409;-2.2224,-2.5963,7.5505;-.9279,-1.2028,5.9126;-.0626,-1.705,6.3845;-.6801,-.118,5.8762;-1.0565,-1.7232,4.4713;-1.903,-1.2114,3.9726;-1.3381,-2.7908,4.5177;.2115,-1.5912,3.6183;.014,-2.0017,2.607;1.0028,-2.2276,4.0593;.7662,-.1689,3.4684;1.661,-.2042,2.8175;1.1179,.1949,4.4507;-.2334,.8332,2.8932;-1.0839,.9879,3.5789;.2387,1.8171,2.7198;-.6427,.4788,1.9285;-1.2999,-3.347,7.894;-2.1366,-1.4329,6.7726;-3.083,-.9676,6.4771;-3.5121,-2.8325,8.0249;.1487,1.4955,10.5973;-.7794,2.0442,10.3607;.9386,1.852,9.9086;.4493,1.769,11.6261;-.0691,-.011,10.4571;.8479,-.5474,10.7675;-.87,-.3273,11.1476;-.4484,-.4589,9.042;-.5096,-1.5632,9.0126;.3412,-.1701,8.3237;-1.7814,.1349,8.5889;-2.7482,.1944,9.3401;-1.7237,.8168,7.7054;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603423189139</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <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">0.001843132256 0.000316097471 0.032350900523 0.009191133557</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.004647711 -0.000135836 0.000107290 0.000205346 0.000324151 0.000493021 0.000682043 0.000869411 0.001376360 0.001601490 0.001735794 0.002563717 0.003206113 0.004141412 0.004610422 0.005098622 0.005943575 0.006788113 0.008447461 0.009028007 0.010716533 0.011660800 0.013086959 0.017880479 0.019405410 0.021920564 0.024605373 0.026819521 0.029614345 0.031603565 0.033389981 0.033826816 0.036149252 0.037476864 0.040760712 0.042663418 0.046290068 0.046685574 0.047943970 0.050129755 0.051330749 0.053283007 0.056145258 0.057591456 0.058458026 0.058781367 0.061144594 0.067652111 0.071446241 0.074356526 0.075828759 0.076474474 0.078337452 0.079333523 0.081572784 0.082888012 0.086155087 0.098795848 0.099377468 0.100692305 0.109108049 0.111555692 0.113521318 0.114754029 0.115925671 0.129281218 0.129700513 0.135011981 0.139518749 0.139804328 0.144749350 0.156743585 0.159821331 0.164629180 0.176322463 0.177007839 0.178670320 0.184790011 0.199729694 0.202329355 0.209192562 0.213015432 0.224529751 0.248842541 0.249704992 0.293137193 0.310474361 0.354628081 0.374424154 0.409862696 0.428688374 0.481263055 0.494454780 0.523274327 0.586771083 0.615333141 0.631712775 0.659065440 0.727342090 0.743560816 0.754406918 0.763135169 0.768075570 0.776363694 0.780574584 0.787607446 0.789128306 0.794581960 0.804471886 0.816430788 0.817787865 0.824169010 0.839766440 0.842210004 0.847931446 0.877251923 0.887272011 0.893225795 0.896170324 0.912082400 0.912740609 0.919248290 0.935450562 0.975682750 1.431468159 1.546589799</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.86813979" y3="-2.7363351" z3="10.96213459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.91851849" y3="-3.29650404" z3="10.89339729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.08249491" y3="-2.53743388" z3="12.0289283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.73388323" y3="-1.76568064" z3="10.45370091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.00773286" y3="-3.51401143" z3="10.31033518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.9249223" y3="-2.89573475" z3="10.31850043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.23483853" y3="-4.43202607" z3="10.8897936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.7121669" y3="-3.93830712" z3="8.87281477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.57519943" y3="-4.51078447" z3="8.4771225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.81827163" y3="-4.58504969" z3="8.84694623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.22393292" y3="-2.60499349" z3="7.55291012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.92951918" y3="-1.21276654" z3="5.91277846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.06663211" y3="-1.72201646" z3="6.3816042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.67654994" y3="-0.12889259" z3="5.8840421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.06034047" y3="-1.72129475" z3="4.46776957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.90447847" y3="-1.20169845" z3="3.97326785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.34673209" y3="-2.78782751" z3="4.50533599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.2083855" y3="-1.58766562" z3="3.61613662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.00904498" y3="-1.98751915" z3="2.60102253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.99629876" y3="-2.23215484" z3="4.05114046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.77046018" y3="-0.16697646" z3="3.47992095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.66496252" y3="-0.20057904" z3="2.82852571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.12416788" y3="0.18533115" z3="4.46555622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.2240419" y3="0.84574861" z3="2.91500785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.07418097" y3="0.99750297" z3="3.60200022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.25303129" y3="1.82901205" z3="2.75212591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.63447093" y3="0.503498" z3="1.94646467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.30041697" y3="-3.35298135" z3="7.90193212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.13922049" y3="-1.44388606" z3="6.77080698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.08580468" y3="-0.97980925" z3="6.47423289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51421265" y3="-2.84139512" z3="8.02578056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.15199744" y3="1.50316807" z3="10.57411598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.77565442" y3="2.05202832" z3="10.33527022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.94029776" y3="1.85111616" z3="9.8797984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.45642725" y3="1.78578648" z3="11.59900807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.06936591" y3="-0.00379242" z3="10.44850426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.8470717" y3="-0.53910819" z3="10.76197098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.86974957" y3="-0.3120852" z3="11.14319531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.45263979" y3="-0.46330829" z3="9.03828042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.51595886" y3="-1.56764857" z3="9.01769636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.33584928" y3="-0.18189858" z3="8.31582296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.78567615" y3="0.1293434" z3="8.58396379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.7522348" y3="0.19081897" z3="9.33498645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.72837496" y3="0.80819825" z3="7.69772385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.8681,-2.7363,10.9621;-1.9185,-3.2965,10.8934;-3.0825,-2.5374,12.0289;-2.7339,-1.7657,10.4537;-4.0077,-3.514,10.3103;-4.9249,-2.8957,10.3185;-4.2348,-4.432,10.8898;-3.7122,-3.9383,8.8728;-4.5752,-4.5108,8.4771;-2.8183,-4.585,8.8469;-2.2239,-2.605,7.5529;-.9295,-1.2128,5.9128;-.0666,-1.722,6.3816;-.6765,-.1289,5.884;-1.0603,-1.7213,4.4678;-1.9045,-1.2017,3.9733;-1.3467,-2.7878,4.5053;.2084,-1.5877,3.6161;.009,-1.9875,2.601;.9963,-2.2322,4.0511;.7705,-.167,3.4799;1.665,-.2006,2.8285;1.1242,.1853,4.4656;-.224,.8457,2.915;-1.0742,.9975,3.602;.253,1.829,2.7521;-.6345,.5035,1.9465;-1.3004,-3.353,7.9019;-2.1392,-1.4439,6.7708;-3.0858,-.9798,6.4742;-3.5142,-2.8414,8.0258;.152,1.5032,10.5741;-.7757,2.052,10.3353;.9403,1.8511,9.8798;.4564,1.7858,11.599;-.0694,-.0038,10.4485;.8471,-.5391,10.762;-.8697,-.3121,11.1432;-.4526,-.4633,9.0383;-.516,-1.5676,9.0177;.3358,-.1819,8.3158;-1.7857,.1293,8.584;-2.7522,.1908,9.335;-1.7284,.8082,7.6977;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603429662681</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <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">0.000584799390 0.000099484124 0.023540182615 0.008674144315</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.004774668 -0.000617758 0.000069512 0.000107493 0.000309664 0.000478932 0.000685687 0.000867656 0.001388391 0.001599476 0.001735277 0.002575916 0.003232390 0.004140889 0.004611786 0.005097444 0.005949278 0.006839470 0.008488181 0.009103176 0.010746969 0.011657482 0.013175963 0.017879462 0.019410637 0.021923252 0.024606442 0.026823099 0.029634756 0.031603264 0.033417788 0.033882260 0.036145441 0.037478436 0.040771773 0.042683562 0.046315425 0.046689352 0.048080141 0.050146491 0.051330969 0.053284131 0.056138077 0.057615174 0.058453275 0.058784117 0.061244336 0.067646188 0.071451297 0.074413296 0.075824664 0.076488463 0.078328810 0.079332737 0.081575706 0.082903282 0.086157337 0.098801946 0.099382095 0.100694998 0.109106075 0.111581730 0.113521245 0.114755797 0.115928998 0.129281650 0.129734154 0.135012148 0.139517310 0.139822535 0.144762299 0.156748173 0.159844504 0.164649930 0.176360501 0.177017666 0.178675910 0.184892235 0.199730671 0.202403873 0.209233412 0.213014787 0.224426104 0.248889521 0.249728917 0.293164565 0.310692202 0.354627688 0.374477957 0.409873715 0.428847177 0.481380087 0.494450216 0.523321888 0.586791394 0.615340387 0.631722839 0.659091478 0.727342711 0.743581284 0.754406842 0.763139562 0.768082068 0.776390046 0.780574642 0.787609730 0.789130731 0.794582178 0.804470470 0.816498432 0.817798445 0.824170250 0.839775234 0.842221632 0.847941695 0.877274725 0.887297681 0.893266689 0.896175739 0.912081969 0.912746028 0.919310308 0.935450361 0.976681106 1.431851124 1.547307964</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.86878401" y3="-2.75238322" z3="10.95949354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.92278367" y3="-3.31796863" z3="10.88472365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.07977799" y3="-2.55917991" z3="12.02804962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.72986895" y3="-1.77928706" z3="10.45695667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.01468391" y3="-3.5187623" z3="10.30516028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.92781135" y3="-2.89438387" z3="10.3179802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.24718116" y3="-4.43834373" z3="10.88015425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.72443294" y3="-3.93770404" z3="8.86486003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.59190837" y3="-4.50261538" z3="8.46813852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.83471095" y3="-4.59000208" z3="8.83459168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.22907799" y3="-2.60223613" z3="7.5551475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.92910869" y3="-1.2100144" z3="5.91867103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.06639783" y3="-1.71497562" z3="6.39286723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.67943044" y3="-0.12539889" z3="5.88721667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.05220924" y3="-1.72467679" z3="4.47498226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.89846013" y3="-1.21251106" z3="3.97599924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.33155494" y3="-2.79316029" z3="4.51564864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.21834798" y3="-1.58558734" z3="3.62686665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.02542705" y3="-1.99251459" z3="2.61312002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.01013594" y3="-2.22158474" z3="4.0678807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.76950439" y3="-0.16089601" z3="3.48488866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.66560762" y3="-0.1907136" z3="2.835358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.11853196" y3="0.19945726" z3="4.46956077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.23232823" y3="0.84108338" z3="2.9128689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.08470201" y3="0.99053478" z3="3.5979967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.23744265" y3="1.82715774" z3="2.74472426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.63905761" y3="0.48951293" z3="1.9456993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.30586123" y3="-3.3490039" z3="7.91099626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.1419074" y3="-1.44125448" z3="6.7722928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.0873441" y3="-0.97682795" z3="6.4725882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52166052" y3="-2.83878851" z3="8.02155122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.16616873" y3="1.51022579" z3="10.56226435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.76126216" y3="2.06296487" z3="10.32854594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.94979968" y3="1.85125743" z3="9.86043657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.47996743" y3="1.79638228" z3="11.58292932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.0609483" y3="0.00364203" z3="10.44466658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.85599089" y3="-0.53256868" z3="10.75471699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.85798783" y3="-0.29921025" z3="11.14547753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.45398558" y3="-0.46083627" z3="9.0390174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.51917696" y3="-1.56493802" z3="9.02251037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.33028631" y3="-0.18257529" z3="8.31105415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.78971813" y3="0.13028847" z3="8.59120946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.75371602" y3="0.18626793" z3="9.34600188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.73773375" y3="0.81151544" z3="7.70650885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.8688,-2.7524,10.9595;-1.9228,-3.318,10.8847;-3.0798,-2.5592,12.028;-2.7299,-1.7793,10.457;-4.0147,-3.5188,10.3052;-4.9278,-2.8944,10.318;-4.2472,-4.4383,10.8802;-3.7244,-3.9377,8.8649;-4.5919,-4.5026,8.4681;-2.8347,-4.59,8.8346;-2.2291,-2.6022,7.5551;-.9291,-1.21,5.9187;-.0664,-1.715,6.3929;-.6794,-.1254,5.8872;-1.0522,-1.7247,4.475;-1.8985,-1.2125,3.976;-1.3316,-2.7932,4.5156;.2183,-1.5856,3.6269;.0254,-1.9925,2.6131;1.0101,-2.2216,4.0679;.7695,-.1609,3.4849;1.6656,-.1907,2.8354;1.1185,.1995,4.4696;-.2323,.8411,2.9129;-1.0847,.9905,3.598;.2374,1.8272,2.7447;-.6391,.4895,1.9457;-1.3059,-3.349,7.911;-2.1419,-1.4413,6.7723;-3.0873,-.9768,6.4726;-3.5217,-2.8388,8.0216;.1662,1.5102,10.5623;-.7613,2.063,10.3285;.9498,1.8513,9.8604;.48,1.7964,11.5829;-.0609,.0036,10.4447;.856,-.5326,10.7547;-.858,-.2992,11.1455;-.454,-.4608,9.039;-.5192,-1.5649,9.0225;.3303,-.1826,8.3111;-1.7897,.1303,8.5912;-2.7537,.1863,9.346;-1.7377,.8115,7.7065;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603427054168</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <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">0.001714657942 0.000287150674 0.025654535934 0.007420819391</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.004778907 0.000064255 0.000082392 0.000145508 0.000309709 0.000481408 0.000686322 0.000867594 0.001388946 0.001599608 0.001735300 0.002583666 0.003243260 0.004141160 0.004615813 0.005097627 0.005950724 0.006842036 0.008499943 0.009103231 0.010759780 0.011658798 0.013198663 0.017881088 0.019415838 0.021924650 0.024606510 0.026823544 0.029635724 0.031603988 0.033417707 0.033897266 0.036146833 0.037478462 0.040772648 0.042684576 0.046315421 0.046689284 0.048079930 0.050146697 0.051330941 0.053284894 0.056140077 0.057614794 0.058453713 0.058784921 0.061245918 0.067651405 0.071452172 0.074415473 0.075826915 0.076489924 0.078330870 0.079333276 0.081576647 0.082903068 0.086159268 0.098802011 0.099382200 0.100697318 0.109106070 0.111584577 0.113521130 0.114755914 0.115929701 0.129282199 0.129735473 0.135012284 0.139526689 0.139830429 0.144768888 0.156754491 0.159846715 0.164651660 0.176360289 0.177019037 0.178679778 0.184915797 0.199732009 0.202432245 0.209241929 0.213064431 0.224475504 0.248898795 0.249733874 0.293200227 0.310711614 0.354627775 0.374482139 0.409881146 0.428864840 0.481387993 0.494450453 0.523330517 0.586794264 0.615340925 0.631723079 0.659095020 0.727342797 0.743611432 0.754412409 0.763142086 0.768087114 0.776440120 0.780577354 0.787618073 0.789132691 0.794582784 0.804477056 0.816558000 0.817799783 0.824175099 0.839780867 0.842224691 0.847942589 0.877275219 0.887299084 0.893343580 0.896177827 0.912120959 0.912746059 0.919335282 0.935450381 0.976843558 1.431852413 1.547613498</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.86621927" y3="-2.75013605" z3="10.96092946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.9193366" y3="-3.31418716" z3="10.88634325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.07623084" y3="-2.55464393" z3="12.02922365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.72956736" y3="-1.77806822" z3="10.45585296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.01161207" y3="-3.52009211" z3="10.30993875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.92563804" y3="-2.89709845" z3="10.32220483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.24193437" y3="-4.43855846" z3="10.88755056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.7224149" y3="-3.94222531" z3="8.87042774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.5897266" y3="-4.50907921" z3="8.47600875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.83208892" y3="-4.59376084" z3="8.84074396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.22980163" y3="-2.60851506" z3="7.55574673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.34512615" y3="-2.788016" z3="4.50466121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.21183445" y3="-1.58472292" z3="3.62266959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.01531255" y3="-1.98137342" z3="2.60588169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.99864393" y3="-2.23019002" z3="4.05771952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.77381991" y3="-0.16359763" z3="3.49213062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.66926977" y3="-0.19469998" z3="2.84197428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.21979532" y3="0.85074063" z3="2.92917465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.07099448" y3="0.99989272" z3="3.61545749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.25735576" y3="1.83452889" z3="2.7703788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.62853761" y3="0.51182402" z3="1.95883051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.30693023" y3="-3.35538766" z3="7.90959517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.14382401" y3="-1.44881482" z3="6.77150854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.08989876" y3="-0.98546418" z3="6.47207467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52165246" y3="-2.84489387" z3="8.02462095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.16359497" y3="1.51544506" z3="10.54923207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.76351243" y3="2.06537976" z3="10.31065168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.94898428" y3="1.85449605" z3="9.84702045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.47481133" y3="1.80675544" z3="11.56970847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.06309739" y3="0.00786676" z3="10.43882883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.85387128" y3="-0.52706939" z3="10.75116164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.86004877" y3="-0.29194833" z3="11.1414388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.45683248" y3="-0.46276898" z3="9.03504998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.52159871" y3="-1.56729513" z3="9.02278915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.32649095" y3="-0.18719786" z3="8.30463949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.79290258" y3="0.126881" z3="8.58670245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.75682574" y3="0.1840045" z3="9.34115364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.74153486" y3="0.80615555" z3="7.70018105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.8662,-2.7501,10.9609;-1.9193,-3.3142,10.8863;-3.0762,-2.5546,12.0292;-2.7296,-1.7781,10.4559;-4.0116,-3.5201,10.3099;-4.9256,-2.8971,10.3222;-4.2419,-4.4386,10.8876;-3.7224,-3.9422,8.8704;-4.5897,-4.5091,8.476;-2.8321,-4.5938,8.8407;-2.2298,-2.6085,7.5557;-.9317,-1.2168,5.9173;-.0707,-1.7281,6.3873;-.6774,-.1331,5.8917;-1.0589,-1.7214,4.4707;-1.9018,-1.2007,3.9756;-1.3451,-2.788,4.5047;.2118,-1.5847,3.6227;.0153,-1.9814,2.6059;.9986,-2.2302,4.0577;.7738,-.1636,3.4921;1.6693,-.1947,2.842;1.1258,.1853,4.4795;-.2198,.8507,2.9292;-1.071,.9999,3.6155;.2574,1.8345,2.7704;-.6285,.5118,1.9588;-1.3069,-3.3554,7.9096;-2.1438,-1.4488,6.7715;-3.0899,-.9855,6.4721;-3.5217,-2.8449,8.0246;.1636,1.5154,10.5492;-.7635,2.0654,10.3107;.949,1.8545,9.847;.4748,1.8068,11.5697;-.0631,.0079,10.4388;.8539,-.5271,10.7512;-.86,-.2919,11.1414;-.4568,-.4628,9.035;-.5216,-1.5673,9.0228;.3265,-.1872,8.3046;-1.7929,.1269,8.5867;-2.7568,.184,9.3412;-1.7415,.8062,7.7002;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603431225672</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <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">0.000311041113 0.000065994514 0.029387015375 0.008726240996</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.004821274 -0.000048506 0.000104116 0.000131980 0.000308120 0.000488925 0.000727703 0.000867382 0.001425555 0.001610378 0.001737701 0.002591878 0.003253635 0.004140642 0.004620300 0.005098141 0.005951691 0.006836947 0.008498985 0.009103152 0.010742962 0.011659688 0.013181324 0.017883635 0.019416520 0.021921895 0.024605977 0.026828737 0.029635539 0.031604334 0.033418597 0.033903744 0.036158639 0.037478938 0.040772863 0.042684677 0.046321672 0.046689489 0.048097559 0.050150676 0.051331042 0.053285257 0.056139266 0.057628459 0.058455938 0.058784471 0.061251271 0.067652855 0.071453368 0.074416101 0.075829145 0.076505442 0.078332447 0.079334985 0.081576593 0.082906164 0.086159654 0.098802373 0.099383372 0.100702603 0.109106884 0.111585237 0.113521349 0.114756163 0.115929390 0.129284865 0.129737578 0.135012522 0.139539110 0.139833253 0.144770882 0.156754183 0.159852651 0.164656630 0.176364193 0.177022557 0.178679982 0.184918652 0.199736656 0.202451459 0.209265751 0.213078905 0.224484311 0.248928554 0.249738311 0.293202571 0.310719678 0.354627913 0.374484869 0.409880866 0.428869031 0.481391436 0.494458251 0.523330836 0.586794738 0.615341248 0.631739562 0.659096004 0.727343045 0.743610968 0.754412583 0.763143995 0.768088173 0.776467503 0.780581006 0.787619579 0.789132669 0.794583352 0.804477687 0.816575829 0.817801970 0.824175311 0.839780976 0.842225094 0.847942572 0.877282019 0.887299250 0.893379020 0.896178131 0.912128737 0.912755392 0.919337257 0.935450461 0.976865755 1.431912730 1.547628484</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.86565498" y3="-2.74523701" z3="10.96255323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.91723936" y3="-3.30672299" z3="10.88857154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.0748093" y3="-2.54701289" z3="12.03048438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.73246148" y3="-1.77418654" z3="10.45448978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.00961719" y3="-3.5207226" z3="10.31539289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.9251008" y3="-2.89986307" z3="10.32579876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.23723868" y3="-4.43740539" z3="10.8970205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.72072392" y3="-3.94843383" z3="8.87742922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.58717238" y3="-4.51897957" z3="8.48623536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.82908618" y3="-4.59830581" z3="8.84993666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.23169218" y3="-2.61703813" z3="7.55610112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.93607675" y3="-1.22422234" z3="5.91609291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.07617076" y3="-1.74018696" z3="6.38316777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.6792414" y3="-0.14076517" z3="5.8975709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.06350192" y3="-1.71831489" z3="4.46579186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.90389686" y3="-1.19093033" z3="3.97292035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.35364007" y3="-2.78434813" z3="4.49125979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.2097147" y3="-1.58000482" z3="3.62133179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.01387927" y3="-1.96811171" z3="2.6007522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.99330973" y3="-2.23210622" z3="4.05326739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.77794671" y3="-0.15976118" z3="3.50386232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.67615956" y3="-0.18979444" z3="2.85708647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.12760908" y3="0.18060772" z3="4.49548954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.20981328" y3="0.86308066" z3="2.94440893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.06439361" y3="1.0094217" z3="3.62752292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.27154821" y3="1.84692561" z3="2.79694326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.61467438" y3="0.53366131" z3="1.96860582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.30744632" y3="-3.3615252" z3="7.91154911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.14824502" y3="-1.45924173" z3="6.7691883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.09502732" y3="-0.99690338" z3="6.47049635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52299262" y3="-2.85434388" z3="8.02658785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.16762671" y3="1.51813719" z3="10.52729917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.75879713" y3="2.06985663" z3="10.28853602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.95000014" y3="1.84629171" z3="9.81763343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.48582974" y3="1.81829271" z3="11.54254951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.06525097" y3="0.01102821" z3="10.43240006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.85030725" y3="-0.524365" z3="10.74794362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.86194025" y3="-0.2787164" z3="11.1391046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.46372734" y3="-0.47092045" z3="9.03432432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.53456071" y3="-1.57447757" z3="9.03258632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.32004818" y3="-0.20688997" z3="8.30105709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.79718573" y3="0.12138525" z3="8.58247141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.76206368" y3="0.18368769" z3="9.33529097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.7428985" y3="0.79684857" z3="7.69326706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.8657,-2.7452,10.9626;-1.9172,-3.3067,10.8886;-3.0748,-2.547,12.0305;-2.7325,-1.7742,10.4545;-4.0096,-3.5207,10.3154;-4.9251,-2.8999,10.3258;-4.2372,-4.4374,10.897;-3.7207,-3.9484,8.8774;-4.5872,-4.519,8.4862;-2.8291,-4.5983,8.8499;-2.2317,-2.617,7.5561;-.9361,-1.2242,5.9161;-.0762,-1.7402,6.3832;-.6792,-.1408,5.8976;-1.0635,-1.7183,4.4658;-1.9039,-1.1909,3.9729;-1.3536,-2.7843,4.4913;.2097,-1.58,3.6213;.0139,-1.9681,2.6008;.9933,-2.2321,4.0533;.7779,-.1598,3.5039;1.6762,-.1898,2.8571;1.1276,.1806,4.4955;-.2098,.8631,2.9444;-1.0644,1.0094,3.6275;.2715,1.8469,2.7969;-.6147,.5337,1.9686;-1.3074,-3.3615,7.9115;-2.1482,-1.4592,6.7692;-3.095,-.9969,6.4705;-3.523,-2.8543,8.0266;.1676,1.5181,10.5273;-.7588,2.0699,10.2885;.95,1.8463,9.8176;.4858,1.8183,11.5425;-.0653,.011,10.4324;.8503,-.5244,10.7479;-.8619,-.2787,11.1391;-.4637,-.4709,9.0343;-.5346,-1.5745,9.0326;.32,-.2069,8.3011;-1.7972,.1214,8.5825;-2.7621,.1837,9.3353;-1.7429,.7968,7.6933;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603428546809</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <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">0.000618263658 0.000163194021 0.027107922131 0.008621172060</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.004854905 -0.000085451 0.000062154 0.000129937 0.000296738 0.000503888 0.000844595 0.000886563 0.001487668 0.001619522 0.001800936 0.002596571 0.003235544 0.004142489 0.004623753 0.005101496 0.005952504 0.006825809 0.008501456 0.009005560 0.010741459 0.011659884 0.013190385 0.017879618 0.019415038 0.021924090 0.024607478 0.026828157 0.029636205 0.031603411 0.033417138 0.033909202 0.036163538 0.037480087 0.040773233 0.042685954 0.046328575 0.046689638 0.048103183 0.050155170 0.051331269 0.053285577 0.056149697 0.057644394 0.058458114 0.058784200 0.061251044 0.067650102 0.071453745 0.074415055 0.075831668 0.076528499 0.078334147 0.079338755 0.081576997 0.082905503 0.086160542 0.098801971 0.099389185 0.100711633 0.109106821 0.111586002 0.113521638 0.114758848 0.115929816 0.129293111 0.129753467 0.135016654 0.139564536 0.139836411 0.144771228 0.156757552 0.159856834 0.164666530 0.176363517 0.177022542 0.178682317 0.184921219 0.199747558 0.202463884 0.209367989 0.213084041 0.224538071 0.249000509 0.249744358 0.293226316 0.310749453 0.354633153 0.374485771 0.409880873 0.428885848 0.481420495 0.494463110 0.523334313 0.586796422 0.615347030 0.631769710 0.659098726 0.727343171 0.743611197 0.754413380 0.763152341 0.768090238 0.776525879 0.780588916 0.787621137 0.789132869 0.794587565 0.804481609 0.816585158 0.817802224 0.824177888 0.839791381 0.842228860 0.847944223 0.877283354 0.887300934 0.893424193 0.896188005 0.912147012 0.912764544 0.919360260 0.935451647 0.977045107 1.431974192 1.547756533</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.87001278" y3="-2.75858252" z3="10.96473552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.92379992" y3="-3.32338666" z3="10.89051416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.08025008" y3="-2.56256931" z3="12.03282397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.73245544" y3="-1.78667917" z3="10.45973778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.01559906" y3="-3.52836918" z3="10.31392728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.92904109" y3="-2.9045702" z3="10.32471352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.24698845" y3="-4.44561015" z3="10.89295673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.72659111" y3="-3.95387069" z3="8.87537421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.59366998" y3="-4.52234002" z3="8.48293347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.83594402" y3="-4.60507991" z3="8.84735504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.23465257" y3="-2.62074008" z3="7.55934628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.9367302" y3="-1.22941425" z3="5.91929292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.07925625" y3="-1.74853805" z3="6.38680138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.67738721" y3="-0.14663218" z3="5.904326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.06223226" y3="-1.71815224" z3="4.4673254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.90110822" y3="-1.18818507" z3="3.97529185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.35362025" y3="-2.7837836" z3="4.48866136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.21131647" y3="-1.57811301" z3="3.62426692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.01515269" y3="-1.96185248" z3="2.60270395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.99354317" y3="-2.2327621" z3="4.05359416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.78145822" y3="-0.15859065" z3="3.51114829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.67668225" y3="-0.18692381" z3="2.86123575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.13514322" y3="0.17615056" z3="4.50224777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.20534686" y3="0.86843142" z3="2.96018918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.05490914" y3="1.01472399" z3="3.64809121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.27780341" y3="1.85102812" z3="2.81246456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.6163542" y3="0.54365129" z3="1.98663655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.3101647" y3="-3.36279301" z3="7.92033067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.15116047" y3="-1.46496052" z3="6.76900377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.09793334" y3="-1.0052116" z3="6.46634035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52714476" y3="-2.85908592" z3="8.02607579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.18166653" y3="1.53182632" z3="10.50683371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.74253515" y3="2.0871262" z3="10.26833634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.96263666" y3="1.85209735" z3="9.79052551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.50659691" y3="1.83744763" z3="11.51943684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.05960891" y3="0.02389185" z3="10.42376082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.85518349" y3="-0.51354419" z3="10.73820984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.85379342" y3="-0.25763487" z3="11.1375009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.46768906" y3="-0.46637691" z3="9.03032605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.53720543" y3="-1.5710976" z3="9.0338351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.31022352" y3="-0.20445218" z3="8.28872902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.80544134" y3="0.12051598" z3="8.58566097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.76711523" y3="0.17633045" z3="9.34279048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.76002744" y3="0.79606828" z3="7.69598147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.87,-2.7586,10.9647;-1.9238,-3.3234,10.8905;-3.0803,-2.5626,12.0328;-2.7325,-1.7867,10.4597;-4.0156,-3.5284,10.3139;-4.929,-2.9046,10.3247;-4.247,-4.4456,10.893;-3.7266,-3.9539,8.8754;-4.5937,-4.5223,8.4829;-2.8359,-4.6051,8.8474;-2.2347,-2.6207,7.5593;-.9367,-1.2294,5.9193;-.0793,-1.7485,6.3868;-.6774,-.1466,5.9043;-1.0622,-1.7182,4.4673;-1.9011,-1.1882,3.9753;-1.3536,-2.7838,4.4887;.2113,-1.5781,3.6243;.0152,-1.9619,2.6027;.9935,-2.2328,4.0536;.7815,-.1586,3.5111;1.6767,-.1869,2.8612;1.1351,.1762,4.5022;-.2053,.8684,2.9602;-1.0549,1.0147,3.6481;.2778,1.851,2.8125;-.6164,.5437,1.9866;-1.3102,-3.3628,7.9203;-2.1512,-1.465,6.769;-3.0979,-1.0052,6.4663;-3.5271,-2.8591,8.0261;.1817,1.5318,10.5068;-.7425,2.0871,10.2683;.9626,1.8521,9.7905;.5066,1.8374,11.5194;-.0596,.0239,10.4238;.8552,-.5135,10.7382;-.8538,-.2576,11.1375;-.4677,-.4664,9.0303;-.5372,-1.5711,9.0338;.3102,-.2045,8.2887;-1.8054,.1205,8.5857;-2.7671,.1763,9.3428;-1.76,.7961,7.696;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603421798391</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <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">0.000801262599 0.000241275657 0.032404925416 0.008695474062</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.004859956 -0.000092228 0.000108667 0.000185684 0.000301022 0.000506104 0.000861658 0.000922711 0.001486600 0.001622389 0.001899157 0.002595016 0.003255709 0.004143801 0.004624937 0.005108153 0.005952855 0.006824666 0.008499790 0.009019247 0.010740298 0.011661046 0.013193819 0.017879619 0.019415490 0.021924193 0.024607508 0.026828906 0.029636226 0.031603774 0.033417136 0.033912736 0.036163180 0.037480732 0.040773274 0.042685939 0.046329858 0.046689615 0.048104910 0.050156463 0.051332493 0.053290491 0.056150067 0.057659812 0.058460097 0.058786711 0.061300530 0.067652608 0.071454819 0.074415621 0.075835663 0.076538983 0.078342938 0.079344414 0.081577355 0.082908448 0.086161943 0.098802636 0.099391781 0.100716576 0.109107743 0.111589745 0.113523439 0.114761966 0.115930325 0.129307545 0.129771518 0.135021839 0.139577304 0.139836328 0.144771933 0.156766476 0.159857310 0.164672975 0.176364690 0.177024131 0.178682453 0.184922443 0.199767853 0.202497683 0.209486334 0.213084436 0.224595328 0.249105006 0.249819598 0.293253243 0.310762449 0.354646890 0.374506237 0.409882813 0.428886119 0.481432545 0.494463212 0.523334400 0.586797319 0.615354121 0.631811619 0.659098928 0.727343514 0.743611329 0.754415128 0.763155219 0.768090674 0.776599263 0.780597008 0.787621589 0.789133283 0.794601226 0.804481971 0.816588236 0.817806549 0.824178012 0.839807585 0.842238587 0.847945551 0.877311620 0.887303183 0.893475374 0.896217847 0.912154912 0.912769857 0.919376850 0.935451900 0.977095639 1.431982632 1.547775961</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.86774022" y3="-2.74733014" z3="10.96319603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.91999878" y3="-3.31009266" z3="10.89107241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.0786973" y3="-2.54867963" z3="12.03067403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.73229038" y3="-1.77662171" z3="10.45525902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.0113931" y3="-3.52137268" z3="10.314028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.92643729" y3="-2.89987147" z3="10.32368572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.24046931" y3="-4.43823349" z3="10.89464146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.72082543" y3="-3.94813306" z3="8.87617439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.5868109" y3="-4.51824404" z3="8.48356882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.82918467" y3="-4.5979988" z3="8.84920495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.23039816" y3="-2.61643422" z3="7.5569205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.93385544" y3="-1.22503875" z3="5.91642753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.07461797" y3="-1.74184593" z3="6.38337765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.67583206" y3="-0.14204768" z3="5.89758345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.06253304" y3="-1.71902578" z3="4.466465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.90318778" y3="-1.19153276" z3="3.97473567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.3529339" y3="-2.78477255" z3="4.49242966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.20907523" y3="-1.5810308" z3="3.61995587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.01116806" y3="-1.96873695" z3="2.60009108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.99294013" y3="-2.23333373" z3="4.05006137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.77745489" y3="-0.16138417" z3="3.50089048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.67290817" y3="-0.1913429" z3="2.85085465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.13077999" y3="0.17803916" z3="4.49087749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.21123469" y3="0.86194884" z3="2.94582055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.06211528" y3="1.00909861" z3="3.63266951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.27031956" y3="1.84493319" z3="2.79550629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.62078819" y3="0.53297229" z3="1.97260803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.30647755" y3="-3.36092637" z3="7.91327571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.14631275" y3="-1.4588097" z3="6.76949692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.09298169" y3="-0.99710295" z3="6.4694814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52200644" y3="-2.85350945" z3="8.0264337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.16772726" y3="1.52004621" z3="10.53057827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.75820617" y3="2.07175328" z3="10.29080363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.95162372" y3="1.85049046" z3="9.82293043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.483767" y3="1.81833542" z3="11.54750794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.06456136" y3="0.01248297" z3="10.43260755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.85099203" y3="-0.52313004" z3="10.74783275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.86152526" y3="-0.2791071" z3="11.13857728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.46189343" y3="-0.46740564" z3="9.03305983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.52985985" y3="-1.57171409" z3="9.02865775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.32105913" y3="-0.19952486" z3="8.29955786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.79689691" y3="0.12250148" z3="8.58269013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.76109147" y3="0.18261585" z3="9.33648773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.74502019" y3="0.79850364" z3="7.69361434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.8677,-2.7473,10.9632;-1.92,-3.3101,10.8911;-3.0787,-2.5487,12.0307;-2.7323,-1.7766,10.4553;-4.0114,-3.5214,10.314;-4.9264,-2.8999,10.3237;-4.2405,-4.4382,10.8946;-3.7208,-3.9481,8.8762;-4.5868,-4.5182,8.4836;-2.8292,-4.598,8.8492;-2.2304,-2.6164,7.5569;-.9339,-1.225,5.9164;-.0746,-1.7418,6.3834;-.6758,-.142,5.8976;-1.0625,-1.719,4.4665;-1.9032,-1.1915,3.9747;-1.3529,-2.7848,4.4924;.2091,-1.581,3.62;.0112,-1.9687,2.6001;.9929,-2.2333,4.0501;.7775,-.1614,3.5009;1.6729,-.1913,2.8509;1.1308,.178,4.4909;-.2112,.8619,2.9458;-1.0621,1.0091,3.6327;.2703,1.8449,2.7955;-.6208,.533,1.9726;-1.3065,-3.3609,7.9133;-2.1463,-1.4588,6.7695;-3.093,-.9971,6.4695;-3.522,-2.8535,8.0264;.1677,1.52,10.5306;-.7582,2.0718,10.2908;.9516,1.8505,9.8229;.4838,1.8183,11.5475;-.0646,.0125,10.4326;.851,-.5231,10.7478;-.8615,-.2791,11.1386;-.4619,-.4674,9.0331;-.5299,-1.5717,9.0287;.3211,-.1995,8.2996;-1.7969,.1225,8.5827;-2.7611,.1826,9.3365;-1.745,.7985,7.6936;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603430997477</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <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">0.000225034195 0.000055091581 0.027388720473 0.008719477154</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001999696090 0.001333130727</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.004845865 -0.000011675 0.000109230 0.000189750 0.000316159 0.000391559 0.000693356 0.000864709 0.001407853 0.001597338 0.001914149 0.002583497 0.003279461 0.004144749 0.004627006 0.005118981 0.005950087 0.006812723 0.008497481 0.008996585 0.010745099 0.011662093 0.013201136 0.017879258 0.019415126 0.021932646 0.024607952 0.026827286 0.029637181 0.031603883 0.033416600 0.033910217 0.036161366 0.037482958 0.040773046 0.042687549 0.046331578 0.046689593 0.048107411 0.050158015 0.051335809 0.053295628 0.056153141 0.057698960 0.058463188 0.058787853 0.061353027 0.067653559 0.071456620 0.074417530 0.075848707 0.076559013 0.078360180 0.079360121 0.081576946 0.082911497 0.086167933 0.098802898 0.099394702 0.100725848 0.109108817 0.111596632 0.113526029 0.114766406 0.115932520 0.129323369 0.129792322 0.135027259 0.139586160 0.139836513 0.144771609 0.156771505 0.159865956 0.164697990 0.176364997 0.177023914 0.178684879 0.184927068 0.199796089 0.202524212 0.209653111 0.213096808 0.224863051 0.249221454 0.249894810 0.293337901 0.310785155 0.354665242 0.374516943 0.409889214 0.428894117 0.481441522 0.494463486 0.523339329 0.586797940 0.615364534 0.631842044 0.659100859 0.727343853 0.743616615 0.754418870 0.763166133 0.768092928 0.776669708 0.780606205 0.787621918 0.789134519 0.794618587 0.804489351 0.816605607 0.817814584 0.824179176 0.839838869 0.842244991 0.847946385 0.877330879 0.887304333 0.893517595 0.896244011 0.912167348 0.912788055 0.919387667 0.935454800 0.977134447 1.431999846 1.547845126</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.87422575" y3="-2.75065452" z3="10.96349755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.92715057" y3="-3.31492027" z3="10.89407795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.08942051" y3="-2.5546658" z3="12.03062514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.73490856" y3="-1.77872604" z3="10.45878902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.01631168" y3="-3.52116015" z3="10.30734753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.93071876" y3="-2.89873499" z3="10.31576463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.24851421" y3="-4.43987581" z3="10.88381358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.72085269" y3="-3.9429392" z3="8.86906278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.58527185" y3="-4.51228734" z3="8.4716719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.82875881" y3="-4.59224763" z3="8.84270179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.22778404" y3="-2.60835289" z3="7.55547092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.93007744" y3="-1.21624826" z3="5.91707743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.0684631" y3="-1.72600878" z3="6.38775772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.67699338" y3="-0.1322352" z3="5.89046279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.05660849" y3="-1.72280479" z3="4.47095715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.90107518" y3="-1.20460776" z3="3.97548249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.34039936" y3="-2.79020784" z3="4.50614526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.21363005" y3="-1.58419561" z3="3.62226185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.01759589" y3="-1.98256995" z3="2.60583806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.00238465" y3="-2.22741549" z3="4.05771461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.77227612" y3="-0.16158709" z3="3.49033971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.66736381" y3="-0.19104726" z3="2.83933996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.12442497" y3="0.18899603" z3="4.47728998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.22467282" y3="0.85016137" z3="2.92779329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.07571115" y3="0.99771971" z3="3.61491008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.25002675" y3="1.8352248" z3="2.76811757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.63366712" y3="0.50943735" z3="1.95790172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.30456213" y3="-3.35503424" z3="7.90986062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.14210283" y3="-1.44860527" z3="6.77127647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.08815872" y3="-0.98487349" z3="6.47236041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51982538" y3="-2.84507084" z3="8.02396009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.16882464" y3="1.516134" z3="10.54821344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.75820611" y3="2.0668754" z3="10.31101323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.95324584" y3="1.85368832" z3="9.84445321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.48212569" y3="1.80807356" z3="11.56767477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.0593485" y3="0.00891061" z3="10.43956391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.85770982" y3="-0.52641594" z3="10.75090313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.85533303" y3="-0.28932658" z3="11.14375803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.45571779" y3="-0.46313034" z3="9.03716481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.52184147" y3="-1.56723623" z3="9.02676931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.32683475" y3="-0.18967605" z3="8.30554764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.7917388" y3="0.12714798" z3="8.58974954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.75574611" y3="0.18308031" z3="9.34411515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.74063844" y3="0.80679952" z3="7.70377665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.8742,-2.7507,10.9635;-1.9272,-3.3149,10.8941;-3.0894,-2.5547,12.0306;-2.7349,-1.7787,10.4588;-4.0163,-3.5212,10.3073;-4.9307,-2.8987,10.3158;-4.2485,-4.4399,10.8838;-3.7209,-3.9429,8.8691;-4.5853,-4.5123,8.4717;-2.8288,-4.5922,8.8427;-2.2278,-2.6084,7.5555;-.9301,-1.2162,5.9171;-.0685,-1.726,6.3878;-.677,-.1322,5.8905;-1.0566,-1.7228,4.471;-1.9011,-1.2046,3.9755;-1.3404,-2.7902,4.5061;.2136,-1.5842,3.6223;.0176,-1.9826,2.6058;1.0024,-2.2274,4.0577;.7723,-.1616,3.4903;1.6674,-.191,2.8393;1.1244,.189,4.4773;-.2247,.8502,2.9278;-1.0757,.9977,3.6149;.25,1.8352,2.7681;-.6337,.5094,1.9579;-1.3046,-3.355,7.9099;-2.1421,-1.4486,6.7713;-3.0882,-.9849,6.4724;-3.5198,-2.8451,8.024;.1688,1.5161,10.5482;-.7582,2.0669,10.311;.9532,1.8537,9.8445;.4821,1.8081,11.5677;-.0593,.0089,10.4396;.8577,-.5264,10.7509;-.8553,-.2893,11.1438;-.4557,-.4631,9.0372;-.5218,-1.5672,9.0268;.3268,-.1897,8.3055;-1.7917,.1271,8.5897;-2.7557,.1831,9.3441;-1.7406,.8068,7.7038;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603430271431</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <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">0.000557472978 0.000106262094 0.024814911250 0.008691743795</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.004855879 -0.000018564 0.000066699 0.000252214 0.000273009 0.000459782 0.000714739 0.000863455 0.001409900 0.001591649 0.001917274 0.002584623 0.003315633 0.004144359 0.004628152 0.005120436 0.005953627 0.006810538 0.008505898 0.008987933 0.010755311 0.011661850 0.013212910 0.017879615 0.019417377 0.021934872 0.024610220 0.026828193 0.029638802 0.031604637 0.033416754 0.033913763 0.036162500 0.037482481 0.040773434 0.042688623 0.046333291 0.046689763 0.048106752 0.050158665 0.051335592 0.053298017 0.056153740 0.057700803 0.058470064 0.058789434 0.061361679 0.067655968 0.071456921 0.074417262 0.075854868 0.076561754 0.078360195 0.079373051 0.081583074 0.082911419 0.086171513 0.098802921 0.099394705 0.100726977 0.109108801 0.111597920 0.113526089 0.114766371 0.115933068 0.129324848 0.129795179 0.135030600 0.139583967 0.139842903 0.144770562 0.156773136 0.159871697 0.164697863 0.176365774 0.177025016 0.178686202 0.184931183 0.199804750 0.202542606 0.209663382 0.213126617 0.224894169 0.249262468 0.249910067 0.293353045 0.310785021 0.354671908 0.374519502 0.409891297 0.428912387 0.481443303 0.494464694 0.523342806 0.586799515 0.615365379 0.631843366 0.659104226 0.727344100 0.743640470 0.754420937 0.763168708 0.768094941 0.776702528 0.780612426 0.787627015 0.789134711 0.794621178 0.804505038 0.816647089 0.817816562 0.824184436 0.839843175 0.842251092 0.847951475 0.877334857 0.887311915 0.893540135 0.896244738 0.912176910 0.912787464 0.919394050 0.935455050 0.977155072 1.432001157 1.547897479</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.88856736" y3="-2.73339978" z3="10.96662285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.93646545" y3="-3.29111519" z3="10.91096895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.11423482" y3="-2.52985089" z3="12.03017426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.75192743" y3="-1.76465204" z3="10.45487867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.0189915" y3="-3.51850945" z3="10.30728574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.93950496" y3="-2.90474093" z3="10.30610675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.24632344" y3="-4.43633073" z3="10.88721972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.70935316" y3="-3.94489849" z3="8.87344124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.56550351" y3="-4.52419933" z3="8.47230845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.81098499" y3="-4.58601718" z3="8.85602197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.22123379" y3="-2.610444" z3="7.55408411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.92659189" y3="-1.21406263" z3="5.9171438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.06348068" y3="-1.72183465" z3="6.38683608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.67585416" y3="-0.1296818" z3="5.88974466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.05340548" y3="-1.72141632" z3="4.4716209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.89981791" y3="-1.20597259" z3="3.97713669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.33385589" y3="-2.7895625" z3="4.50764919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.21514611" y3="-1.57926185" z3="3.62130759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.01959452" y3="-1.98165733" z3="2.60663572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.00734914" y3="-2.21747783" z3="4.05770382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.76679719" y3="-0.15454263" z3="3.48329345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.66125332" y3="-0.18264887" z3="2.8320161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.11826756" y3="0.20173334" z3="4.46808086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.23469526" y3="0.85036023" z3="2.9167634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.08480325" y3="0.99813663" z3="3.60396268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.23553523" y3="1.83635005" z3="2.7508867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.64384721" y3="0.50338293" z3="1.94969718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.29730275" y3="-3.35798799" z3="7.90295792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.13716568" y3="-1.44789151" z3="6.77339271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.0840494" y3="-0.98492845" z3="6.47609002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51162804" y3="-2.84820317" z3="8.02598249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.1738285" y3="1.50400401" z3="10.55437503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.74853386" y3="2.06096662" z3="10.31194218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.96367303" y3="1.83543762" z3="9.85397279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.48558681" y3="1.79434623" z3="11.57491507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.06477867" y3="-0.00184415" z3="10.44604539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.84662929" y3="-0.5428605" z3="10.76456134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.86777644" y3="-0.29434389" z3="11.1444674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.45505561" y3="-0.47202159" z3="9.04139546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.52555393" y3="-1.5762503" z3="9.029786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.33345594" y3="-0.20165709" z3="8.31462378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.78568421" y3="0.12380421" z3="8.58494972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.75327936" y3="0.18796696" z3="9.3346928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.72522831" y3="0.80316416" z3="7.69863119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.8886,-2.7334,10.9666;-1.9365,-3.2911,10.911;-3.1142,-2.5299,12.0302;-2.7519,-1.7647,10.4549;-4.019,-3.5185,10.3073;-4.9395,-2.9047,10.3061;-4.2463,-4.4363,10.8872;-3.7094,-3.9449,8.8734;-4.5655,-4.5242,8.4723;-2.811,-4.586,8.856;-2.2212,-2.6104,7.5541;-.9266,-1.2141,5.9171;-.0635,-1.7218,6.3868;-.6759,-.1297,5.8897;-1.0534,-1.7214,4.4716;-1.8998,-1.206,3.9771;-1.3339,-2.7896,4.5076;.2151,-1.5793,3.6213;.0196,-1.9817,2.6066;1.0073,-2.2175,4.0577;.7668,-.1545,3.4833;1.6613,-.1826,2.832;1.1183,.2017,4.4681;-.2347,.8504,2.9168;-1.0848,.9981,3.604;.2355,1.8364,2.7509;-.6438,.5034,1.9497;-1.2973,-3.358,7.903;-2.1372,-1.4479,6.7734;-3.084,-.9849,6.4761;-3.5116,-2.8482,8.026;.1738,1.504,10.5544;-.7485,2.061,10.3119;.9637,1.8354,9.854;.4856,1.7943,11.5749;-.0648,-.0018,10.446;.8466,-.5429,10.7646;-.8678,-.2943,11.1445;-.4551,-.472,9.0414;-.5256,-1.5763,9.0298;.3335,-.2017,8.3146;-1.7857,.1238,8.5849;-2.7533,.188,9.3347;-1.7252,.8032,7.6986;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603427687335</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <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">0.000499452648 0.000146543275 0.030690189881 0.008723392626</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.004858109 0.000023581 0.000084286 0.000256242 0.000271150 0.000509338 0.000718279 0.000865244 0.001424955 0.001591816 0.001929962 0.002586072 0.003337415 0.004143958 0.004628388 0.005122575 0.005954068 0.006815655 0.008505315 0.008987269 0.010755733 0.011661833 0.013217986 0.017879581 0.019417308 0.021935794 0.024613043 0.026828709 0.029639050 0.031604623 0.033416964 0.033914153 0.036164687 0.037482888 0.040773614 0.042689097 0.046336933 0.046689848 0.048105750 0.050164502 0.051336097 0.053312042 0.056153097 0.057699530 0.058469527 0.058790989 0.061368794 0.067656828 0.071461007 0.074438115 0.075857193 0.076567764 0.078361994 0.079375880 0.081582844 0.082923121 0.086172730 0.098803096 0.099394952 0.100729146 0.109109077 0.111599140 0.113526479 0.114766343 0.115932908 0.129324722 0.129796216 0.135033061 0.139584541 0.139843672 0.144771417 0.156773944 0.159872362 0.164698531 0.176369085 0.177026815 0.178696189 0.184931267 0.199809119 0.202546630 0.209662600 0.213128301 0.224899513 0.249283571 0.249909555 0.293354337 0.310785529 0.354684085 0.374520367 0.409893151 0.428912152 0.481445523 0.494466715 0.523346885 0.586799647 0.615367930 0.631848334 0.659104791 0.727345212 0.743648975 0.754421790 0.763169945 0.768094917 0.776725525 0.780621406 0.787628888 0.789134787 0.794632603 0.804510139 0.816680337 0.817821900 0.824187497 0.839849081 0.842255049 0.847952054 0.877358579 0.887315156 0.893543802 0.896256482 0.912185354 0.912802769 0.919394293 0.935462148 0.977156213 1.432012532 1.547911539</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.8703737" y3="-2.74433323" z3="10.96249215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.92211613" y3="-3.30654415" z3="10.89233285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.08354463" y3="-2.54600873" z3="12.02958105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.73443898" y3="-1.77345658" z3="10.45492839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.01222895" y3="-3.51892114" z3="10.31084045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.92790763" y3="-2.89834166" z3="10.31962141">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-4.24133945" y3="-4.43662756" z3="10.89012357">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-3.71871141" y3="-3.9436792" z3="8.87304167">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-4.58339051" y3="-4.51420054" z3="8.47809325">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-2.82633879" y3="-4.59255756" z3="8.84668201">
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                        </atom>
                        <atom elementType="C" id="a15" x3="-1.05890816" y3="-1.72089626" z3="4.46922657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.90211562" y3="-1.19967573" z3="3.97514579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.34490581" y3="-2.78765958" z3="4.50168172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.21158578" y3="-1.58274395" z3="3.62101707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.0149136" y3="-1.97830934" z3="2.60386542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.99881514" y3="-2.22844922" z3="4.05505316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.77309537" y3="-0.16122479" z3="3.49204447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a25" x3="-1.07235677" y3="1.00135187" z3="3.61599434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.25597468" y3="1.83759298" z3="2.77259377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.62899846" y3="0.5154236" z3="1.95913313">
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="-3.0892804" y3="-0.98784526" z3="6.4723507">
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                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51931921" y3="-2.84747735" z3="8.02540749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.16483423" y3="1.51292014" z3="10.54718951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.76154072" y3="2.06413367" z3="10.3081351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.95021765" y3="1.84902645" z3="9.84397983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.47733294" y3="1.80553098" z3="11.56672798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.06446551" y3="0.00575805" z3="10.43953842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.85125261" y3="-0.530145" z3="10.75382509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.86261215" y3="-0.29127959" z3="11.14175117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.45759762" y3="-0.46671851" z3="9.03641542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.52476463" y3="-1.57090464" z3="9.02631995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.32732703" y3="-0.19458726" z3="8.30670287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.79163723" y3="0.12506586" z3="8.58494646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.75679738" y3="0.18532072" z3="9.33768222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.7371446" y3="0.80333084" z3="7.697783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.8704,-2.7443,10.9625;-1.9221,-3.3065,10.8923;-3.0835,-2.546,12.0296;-2.7344,-1.7735,10.4549;-4.0122,-3.5189,10.3108;-4.9279,-2.8983,10.3196;-4.2413,-4.4366,10.8901;-3.7187,-3.9437,8.873;-4.5834,-4.5142,8.4781;-2.8263,-4.5926,8.8467;-2.228,-2.6109,7.5552;-.9312,-1.2183,5.9164;-.0701,-1.73,6.3854;-.6769,-.1346,5.892;-1.0589,-1.7209,4.4692;-1.9021,-1.1997,3.9751;-1.3449,-2.7877,4.5017;.2116,-1.5827,3.621;.0149,-1.9783,2.6039;.9988,-2.2284,4.0551;.7731,-.1612,3.492;1.6687,-.1914,2.8421;1.1249,.1869,4.4797;-.2208,.8534,2.93;-1.0724,1.0014,3.616;.256,1.8376,2.7726;-.629,.5154,1.9591;-1.3046,-3.3575,7.9083;-2.1429,-1.4511,6.771;-3.0893,-.9878,6.4724;-3.5193,-2.8475,8.0254;.1648,1.5129,10.5472;-.7615,2.0641,10.3081;.9502,1.849,9.844;.4773,1.8055,11.5667;-.0645,.0058,10.4395;.8513,-.5301,10.7538;-.8626,-.2913,11.1418;-.4576,-.4667,9.0364;-.5248,-1.5709,9.0263;.3273,-.1946,8.3067;-1.7916,.1251,8.5849;-2.7568,.1853,9.3377;-1.7371,.8033,7.6978;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603431852806</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <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">0.000105257751 0.000020452994 0.008059814420 0.002281145101</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004275219598 0.002850146399</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.004918703 0.000027656 0.000076082 0.000164382 0.000279510 0.000528447 0.000678894 0.000865332 0.001441233 0.001599556 0.001934426 0.002578765 0.003343971 0.004144667 0.004631390 0.005123662 0.005953287 0.006793704 0.008494791 0.008964399 0.010737792 0.011663412 0.013196797 0.017878790 0.019418016 0.021937806 0.024613127 0.026838168 0.029638313 0.031604771 0.033415507 0.033918716 0.036168364 0.037483522 0.040773517 0.042688041 0.046348049 0.046689685 0.048110470 0.050172922 0.051336201 0.053317126 0.056158072 0.057698577 0.058470935 0.058795902 0.061390502 0.067662225 0.071464267 0.074438417 0.075860114 0.076563375 0.078363708 0.079379039 0.081583723 0.082935457 0.086173823 0.098804186 0.099396023 0.100734401 0.109110450 0.111600449 0.113526638 0.114766411 0.115934056 0.129324218 0.129796681 0.135034415 0.139588153 0.139846447 0.144772011 0.156773748 0.159877813 0.164700872 0.176369976 0.177029030 0.178697739 0.184938226 0.199812056 0.202563519 0.209671874 0.213156162 0.224926521 0.249299125 0.249917812 0.293372424 0.310799624 0.354687538 0.374526833 0.409894460 0.428916354 0.481453062 0.494468996 0.523349011 0.586800881 0.615370054 0.631856091 0.659106532 0.727345710 0.743651465 0.754421691 0.763171832 0.768096505 0.776748790 0.780629684 0.787632843 0.789135203 0.794633923 0.804513139 0.816688481 0.817822861 0.824188400 0.839850890 0.842255940 0.847952397 0.877364431 0.887316467 0.893547778 0.896257690 0.912186469 0.912807528 0.919395805 0.935466669 0.977193828 1.432056379 1.547937274</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.87157994" y3="-2.74156853" z3="10.96400039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.92289243" y3="-3.30347116" z3="10.89655673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.08645352" y3="-2.54119967" z3="12.03041358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.73537394" y3="-1.77159966" z3="10.4547722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.01208097" y3="-3.51810595" z3="10.31227673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.92826048" y3="-2.89823728" z3="10.31903885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.24111647" y3="-4.43498155" z3="10.89286569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.71674979" y3="-3.94508902" z3="8.87544854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.58029996" y3="-4.5176283" z3="8.48086377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.82336936" y3="-4.59266875" z3="8.85089196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.22710349" y3="-2.61319354" z3="7.55540728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.93160828" y3="-1.22080521" z3="5.91524697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.07070291" y3="-1.7343081" z3="6.38292401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.67604139" y3="-0.13732512" z3="5.89267273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.06082322" y3="-1.72034261" z3="4.46712375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.90350264" y3="-1.19682084" z3="3.97448177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.34841199" y3="-2.78676064" z3="4.49739546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.20954651" y3="-1.58224559" z3="3.6186472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.01176687" y3="-1.97461556" z3="2.60040607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.99573162" y3="-2.2306358" z3="4.05062889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.77378062" y3="-0.16142527" z3="3.49359882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.66941441" y3="-0.19146539" z3="2.84354381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.12611262" y3="0.18328331" z3="4.48234887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.21825662" y3="0.85659943" z3="2.93429479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.07016517" y3="1.00356851" z3="3.62031148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.26018753" y3="1.84065791" z3="2.78065358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.62624686" y3="0.52246867" z3="1.96187694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.30321692" y3="-3.35899774" z3="7.90903229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.14283044" y3="-1.45387471" z3="6.77034259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.08951969" y3="-0.99115869" z3="6.47193898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51824534" y3="-2.85010136" z3="8.0260124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.163531" y3="1.5130948" z3="10.54517234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.76301766" y3="2.06376316" z3="10.30570056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.94900246" y3="1.84941062" z3="9.84204216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.47537184" y3="1.80625692" z3="11.56480759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.06487465" y3="0.00572571" z3="10.43790602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.85097184" y3="-0.52969626" z3="10.7526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.86308517" y3="-0.29143072" z3="11.1401309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.45726397" y3="-0.46761149" z3="9.03479265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.52393414" y3="-1.57184743" z3="9.02540392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.32784814" y3="-0.19574485" z3="8.30506461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.7913442" y3="0.12362817" z3="8.58260633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.75650601" y3="0.18477162" z3="9.33529415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.73674962" y3="0.80111525" z3="7.6948345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.8716,-2.7416,10.964;-1.9229,-3.3035,10.8966;-3.0865,-2.5412,12.0304;-2.7354,-1.7716,10.4548;-4.0121,-3.5181,10.3123;-4.9283,-2.8982,10.319;-4.2411,-4.435,10.8929;-3.7167,-3.9451,8.8754;-4.5803,-4.5176,8.4809;-2.8234,-4.5927,8.8509;-2.2271,-2.6132,7.5554;-.9316,-1.2208,5.9152;-.0707,-1.7343,6.3829;-.676,-.1373,5.8927;-1.0608,-1.7203,4.4671;-1.9035,-1.1968,3.9745;-1.3484,-2.7868,4.4974;.2095,-1.5822,3.6186;.0118,-1.9746,2.6004;.9957,-2.2306,4.0506;.7738,-.1614,3.4936;1.6694,-.1915,2.8435;1.1261,.1833,4.4823;-.2183,.8566,2.9343;-1.0702,1.0036,3.6203;.2602,1.8407,2.7807;-.6262,.5225,1.9619;-1.3032,-3.359,7.909;-2.1428,-1.4539,6.7703;-3.0895,-.9912,6.4719;-3.5182,-2.8501,8.026;.1635,1.5131,10.5452;-.763,2.0638,10.3057;.949,1.8494,9.842;.4754,1.8063,11.5648;-.0649,.0057,10.4379;.851,-.5297,10.7526;-.8631,-.2914,11.1401;-.4573,-.4676,9.0348;-.5239,-1.5718,9.0254;.3278,-.1957,8.3051;-1.7913,.1236,8.5826;-2.7565,.1848,9.3353;-1.7367,.8011,7.6948;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603431785158</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <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">0.000095667068 0.000025665524 0.005219918453 0.001643506795</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004703813030 0.003135875354</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.004909516 0.000022354 0.000120764 0.000163638 0.000272750 0.000508897 0.000689754 0.000863416 0.001448418 0.001591752 0.001950502 0.002574395 0.003342336 0.004146423 0.004631623 0.005123960 0.005952218 0.006773139 0.008484141 0.008903532 0.010731071 0.011664660 0.013183397 0.017876688 0.019417836 0.021939842 0.024614486 0.026841086 0.029639043 0.031604274 0.033414898 0.033918987 0.036173210 0.037483922 0.040773475 0.042689651 0.046355316 0.046689719 0.048115503 0.050177249 0.051336219 0.053319935 0.056164017 0.057692054 0.058471630 0.058793735 0.061399891 0.067661619 0.071465560 0.074436627 0.075860955 0.076564500 0.078364507 0.079381879 0.081583071 0.082945110 0.086175511 0.098804007 0.099397879 0.100737392 0.109111081 0.111601159 0.113526818 0.114766802 0.115934267 0.129324374 0.129798924 0.135035707 0.139598990 0.139846912 0.144772733 0.156774742 0.159878317 0.164697810 0.176373017 0.177028852 0.178700427 0.184939973 0.199811195 0.202566493 0.209672520 0.213161869 0.224945581 0.249295066 0.249923973 0.293377361 0.310806161 0.354691709 0.374531231 0.409895674 0.428934046 0.481464205 0.494471955 0.523353470 0.586801851 0.615371654 0.631860239 0.659108718 0.727345911 0.743656674 0.754422531 0.763171617 0.768097751 0.776753071 0.780630940 0.787633311 0.789135339 0.794636350 0.804518019 0.816699959 0.817823902 0.824189482 0.839853644 0.842257384 0.847952784 0.877368171 0.887318005 0.893551315 0.896259528 0.912186485 0.912823042 0.919401177 0.935467357 0.977271575 1.432112613 1.548010348</array>
            </module>
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <molecule cmlx:templateRef="atom" id="irc-center.0">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.86935726" y3="-2.74386671" z3="10.9627768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.92102865" y3="-3.30600746" z3="10.89253807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.08229367" y3="-2.54534827" z3="12.02991013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.73366162" y3="-1.77306936" z3="10.45499148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.01133681" y3="-3.51869116" z3="10.31159614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.92705832" y3="-2.89816911" z3="10.32046543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.24024626" y3="-4.43622717" z3="10.89122127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.71822177" y3="-3.94389739" z3="8.87380398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.58297123" y3="-4.51467902" z3="8.47936312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.82574672" y3="-4.59262966" z3="8.84735209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.22806305" y3="-2.61131654" z3="7.55512654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.93185989" y3="-1.21878585" z3="5.91582845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.07078444" y3="-1.73115564" z3="6.38441026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.67703163" y3="-0.13518526" z3="5.89198546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.06013883" y3="-1.72047704" z3="4.46836825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.90287516" y3="-1.19815159" z3="3.9745945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.34715028" y3="-2.78698988" z3="4.50018294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.21048632" y3="-1.58305472" z3="3.62020921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.01334301" y3="-1.97740563" z3="2.60263735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.99693927" y3="-2.23013269" z3="4.05365528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.77375787" y3="-0.16209525" z3="3.492694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.66944409" y3="-0.19271618" z3="2.84281485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.12577766" y3="0.18460139" z3="4.48080684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.21884173" y3="0.85426537" z3="2.93144372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.07051893" y3="1.00235851" z3="3.61736099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.25908049" y3="1.8381671" z3="2.77543366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.62703554" y3="0.51788803" z3="1.9599839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.30445747" y3="-3.35771104" z3="7.90821577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.14332558" y3="-1.45158538" z3="6.77070315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.08981398" y3="-0.98849429" z3="6.4722457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51926057" y3="-2.84800822" z3="8.0256483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.16344115" y3="1.51309079" z3="10.5469864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.76319236" y3="2.06386963" z3="10.30799262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.94872879" y3="1.84978753" z3="9.84394437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.47560055" y3="1.80564785" z3="11.56663968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.06499711" y3="0.00583797" z3="10.43893752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.85095879" y3="-0.52968415" z3="10.75316474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.86304094" y3="-0.29176586" z3="11.14105258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.45773149" y3="-0.4666097" z3="9.0356762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.52441346" y3="-1.57082067" z3="9.02553623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.32717265" y3="-0.1941557" z3="8.30603268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.79196188" y3="0.12476996" z3="8.58413951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.75704745" y3="0.18503541" z3="9.33698143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.73762833" y3="0.80295434" z3="7.69692125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.8694,-2.7439,10.9628;-1.921,-3.306,10.8925;-3.0823,-2.5453,12.0299;-2.7337,-1.7731,10.455;-4.0113,-3.5187,10.3116;-4.9271,-2.8982,10.3205;-4.2402,-4.4362,10.8912;-3.7182,-3.9439,8.8738;-4.583,-4.5147,8.4794;-2.8257,-4.5926,8.8474;-2.2281,-2.6113,7.5551;-.9319,-1.2188,5.9158;-.0708,-1.7312,6.3844;-.677,-.1352,5.892;-1.0601,-1.7205,4.4684;-1.9029,-1.1982,3.9746;-1.3472,-2.787,4.5002;.2105,-1.5831,3.6202;.0133,-1.9774,2.6026;.9969,-2.2301,4.0537;.7738,-.1621,3.4927;1.6694,-.1927,2.8428;1.1258,.1846,4.4808;-.2188,.8543,2.9314;-1.0705,1.0024,3.6174;.2591,1.8382,2.7754;-.627,.5179,1.96;-1.3045,-3.3577,7.9082;-2.1433,-1.4516,6.7707;-3.0898,-.9885,6.4722;-3.5193,-2.848,8.0256;.1634,1.5131,10.547;-.7632,2.0639,10.308;.9487,1.8498,9.8439;.4756,1.8056,11.5666;-.065,.0058,10.4389;.851,-.5297,10.7532;-.863,-.2918,11.1411;-.4577,-.4666,9.0357;-.5244,-1.5708,9.0255;.3272,-.1942,8.306;-1.792,.1248,8.5841;-2.757,.185,9.337;-1.7376,.803,7.6969;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-774.603431907935</scalar>
                  <scalar dictRef="cc:ircStep" id="step">0</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">FORWARD</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">BACKWARD</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="x:serial" size="126">0 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</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="126">-87.05036389 20.74810560 27.27203161 37.83935384 43.59671812 67.18904431 69.93861395 77.34904605 91.98935289 112.83726610 120.62788221 148.37857961 160.40332012 175.05847231 187.28050586 223.26266133 230.54289729 243.63990580 272.12007968 291.61198497 292.45579400 305.73885350 352.41084072 373.02506534 385.52775134 386.39495287 449.53556565 474.06685870 505.03899310 570.59664832 610.77431843 675.14290537 726.63012434 741.71785952 759.88935072 781.42964573 793.48930563 805.26664253 847.33694279 867.82984433 875.82699655 887.94630712 890.08979845 925.80449610 949.36293879 963.51884283 975.21717494 982.05542473 1015.10165060 1027.65312913 1041.54356399 1078.42524275 1097.91770901 1114.81144268 1121.46143771 1129.03768416 1136.82634908 1143.66948811 1160.04149763 1183.62719538 1191.87457900 1211.69450540 1225.15868622 1268.78416247 1277.97436471 1300.69787495 1312.85789996 1317.72836995 1320.51802437 1322.21900888 1345.56022828 1376.92803199 1381.46104509 1385.91953355 1392.97066374 1403.62712459 1405.85269113 1409.90225855 1417.83083442 1424.57177642 1426.70196123 1434.08515820 1462.67586408 1474.09342724 1475.79274416 1477.47580567 1478.45290970 1482.74280463 1486.74969331 1489.55814174 1490.69380037 1493.17580940 1499.29306144 1502.47356416 1508.62235346 1510.14371547 1527.27518765 1720.20212893 1764.41458323 2905.18003977 2944.53401866 2996.61601430 3000.03299810 3011.42586660 3012.79499787 3018.14547745 3019.07762274 3021.35021447 3026.49103070 3028.48238415 3034.73606691 3057.42118136 3061.85877741 3064.00054963 3083.63382006 3084.46978542 3085.10234168 3090.51269119 3097.40650980 3103.75724946 3104.22344241 3104.86531295 3120.99963303 3126.51051244 3138.94458594 3174.92720427</array>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="2.66946284" y3="-2.58020212" z3="0.56640247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.6739797" y3="-1.7779551" z3="0.61002089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.95448355" y3="-0.87815538" z3="1.18925248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.33908585" y3="-2.06420699" z3="0.94831575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.62835632" y3="-1.42859012" z3="-0.87646779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="1.6500547" y3="-1.32730569" z3="-1.54554696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.34902002" y3="-1.62413012" z3="-1.38296758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:3.8499,.3568,.341;3.566,.3785,1.4083;4.8378,-.1323,.2498;3.1116,-.2605,-.2001;3.8807,1.7661,-.2433;4.0834,1.7082,-1.3292;4.7054,2.3563,.2058;2.5851,2.5456,-.0248;2.693,3.5602,-.4586;2.3821,2.6437,1.0556;.526,1.3369,.1612;-1.7618,.3031,.0999;-1.5424,.1079,1.1663;-2.1383,-.6554,-.3234;-2.8897,1.345,.0241;-3.1409,1.534,-1.0379;-2.498,2.302,.4134;-4.1587,.9838,.8064;-4.9015,1.7992,.6916;-3.9105,.9434,1.8842;-4.8246,-.3419,.4168;-5.7352,-.4756,1.032;-4.1548,-1.181,.6772;-5.1984,-.4415,-1.0609;-4.3002,-.4352,-1.702;-5.7531,-1.3733,-1.2728;-5.8347,.4092,-1.3691;.6746,1.3424,1.3911;-.4861,.7083,-.5791;-.5093,.9132,-1.6547;1.4884,1.9391,-.6487;1.32,-4.2348,.2418;1.3216,-4.1321,-.8576;.3152,-4.5823,.5483;2.0459,-5.0256,.5072;1.6701,-2.9035,.9057;1.7363,-3.0437,2.0014;2.6695,-2.5802,.5664;.674,-1.778,.61;.9545,-.8782,1.1893;-.3391,-2.0642,.9483;.6284,-1.4286,-.8765;1.6501,-1.3273,-1.5455;-.349,-1.6241,-1.383;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="3.84985215" y3="0.35676317" z3="0.34100943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="3.56595971" y3="0.37854514" z3="1.40833949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="4.83776638" y3="-0.13234663" z3="0.24978373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="3.11162946" y3="-0.26046578" z3="-0.20006582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="3.88069028" y3="1.7660807" z3="-0.24326754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="4.08340833" y3="1.70820381" z3="-1.32919011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="4.70544496" y3="2.35631642" z3="0.20577442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="2.58509527" y3="2.54560707" z3="-0.02478352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="2.69297417" y3="3.56018717" z3="-0.45855332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="2.38211031" y3="2.64366729" z3="1.05560821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="0.52602344" y3="1.33692791" z3="0.16115415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.76178154" y3="0.30311157" z3="0.09987837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.54236133" y3="0.10788339" z3="1.16631326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-2.13834588" y3="-0.65537276" z3="-0.3234457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.88965775" y3="1.34495977" z3="0.02412786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.14090108" y3="1.53400249" z3="-1.03793643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.49797827" y3="2.30198916" z3="0.4133827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-4.15867662" y3="0.98377128" z3="0.80635602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-4.90147955" y3="1.79919417" z3="0.69163929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-3.91045534" y3="0.9434255" z3="1.88424844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-4.82459836" y3="-0.3419066" z3="0.41675727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-5.73516751" y3="-0.47557785" z3="1.03200532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-4.15484655" y3="-1.18101315" z3="0.67717269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-5.1984313" y3="-0.44149439" z3="-1.06093551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-4.30024326" y3="-0.43515959" z3="-1.7020176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-5.75313744" y3="-1.37328994" z3="-1.27275989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-5.83467398" y3="0.40922624" z3="-1.36911685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.67464087" y3="1.34238651" z3="1.39107572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.48608466" y3="0.70834888" z3="-0.57911772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.50931611" y3="0.91318985" z3="-1.65469708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="1.48837053" y3="1.93910693" z3="-0.64870586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="1.32002811" y3="-4.23481401" z3="0.24179034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="1.32158896" y3="-4.13214611" z3="-0.85756489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.31524743" y3="-4.58234899" z3="0.54829431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="2.04594666" y3="-5.02559577" z3="0.5071814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="1.6700947" y3="-2.90352594" z3="0.90571437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.73625442" y3="-3.04370542" z3="2.00137422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="2.66946284" y3="-2.58020212" z3="0.56640247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.6739797" y3="-1.7779551" z3="0.61002089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.95448355" y3="-0.87815538" z3="1.18925248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.33908585" y3="-2.06420699" z3="0.94831575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.62835632" y3="-1.42859012" z3="-0.87646779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="1.6500547" y3="-1.32730569" z3="-1.54554696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.34902002" y3="-1.62413012" z3="-1.38296758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:3.8499,.3568,.341;3.566,.3785,1.4083;4.8378,-.1323,.2498;3.1116,-.2605,-.2001;3.8807,1.7661,-.2433;4.0834,1.7082,-1.3292;4.7054,2.3563,.2058;2.5851,2.5456,-.0248;2.693,3.5602,-.4586;2.3821,2.6437,1.0556;.526,1.3369,.1612;-1.7618,.3031,.0999;-1.5424,.1079,1.1663;-2.1383,-.6554,-.3234;-2.8897,1.345,.0241;-3.1409,1.534,-1.0379;-2.498,2.302,.4134;-4.1587,.9838,.8064;-4.9015,1.7992,.6916;-3.9105,.9434,1.8842;-4.8246,-.3419,.4168;-5.7352,-.4756,1.032;-4.1548,-1.181,.6772;-5.1984,-.4415,-1.0609;-4.3002,-.4352,-1.702;-5.7531,-1.3733,-1.2728;-5.8347,.4092,-1.3691;.6746,1.3424,1.3911;-.4861,.7083,-.5791;-.5093,.9132,-1.6547;1.4884,1.9391,-.6487;1.32,-4.2348,.2418;1.3216,-4.1321,-.8576;.3152,-4.5823,.5483;2.0459,-5.0256,.5072;1.6701,-2.9035,.9057;1.7363,-3.0437,2.0014;2.6695,-2.5802,.5664;.674,-1.778,.61;.9545,-.8782,1.1893;-.3391,-2.0642,.9483;.6284,-1.4286,-.8765;1.6501,-1.3273,-1.5455;-.349,-1.6241,-1.383;</scalar>
</formula>
</molecule>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603431907935</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.394106404311</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-774.209325503624</scalar>
                     <scalar cmlx:templateRef="thermal-tr" dataType="xsd:double" dictRef="cc:ethermo.trans" units="nonsi:hartree">0.001416276854</scalar>
                     <scalar cmlx:templateRef="thermal-rot" dataType="xsd:double" dictRef="cc:ethermo.rot" units="nonsi:hartree">0.001416276854</scalar>
                     <scalar cmlx:templateRef="thermal-vib" dataType="xsd:double" dictRef="cc:ethermo.vib" units="nonsi:hartree">0.411858768148</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.415635506425</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-774.187796401510</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
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                     <list cmlx:templateRef="entropy-rot"/>
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                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-774.259544835875</scalar>
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               <bondArray>
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                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
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                  <bond atomRefs2="a11 a28" order="S"/>
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                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
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                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
               </bondArray>
               <formula concise="C14H27O3">
                  <atomArray count="14 27 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.148</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
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</formula>
</molecule>
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            </module>
         </module>
      </module>
   </module>
</module>
