<?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="-1.67804598" y3="-1.48700309" z3="2.81577768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.11547814" y3="-2.34831549" z3="2.41111419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.92108736" y3="-0.81406925" z3="1.97114898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.62116774" y3="-1.86410361" z3="3.24660642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87235048" y3="-0.75839254" z3="3.88993231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.13932225" y3="-0.51689268" z3="3.50900306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.72797901" y3="-1.44425212" z3="4.74414763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.53206752" y3="0.52779807" z3="4.39789859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.54217471" y3="1.27874956" z3="3.58252794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.90246737" y3="0.95775056" z3="5.19774665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.96453372" y3="0.34905323" z3="4.91983992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.64813888" y3="0.13061902" z3="4.0808866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.29308757" y3="1.28529292" z3="5.41185434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11883784" y3="-0.78919713" z3="5.9260944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68889128" y3="-1.6393376" z3="8.26628195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.72323462" y3="-2.02377038" z3="8.35029469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.43158902" y3="-1.24474797" z3="9.26994515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.80763135" y3="-2.87648952" z3="7.98099342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.92561853" y3="-3.14632084" z3="6.91648642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.24662368" y3="-3.71949591" z3="8.55053005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.31531168" y3="-2.8270986" z3="8.36515766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.00683153" y3="-3.8598578" z3="8.6172134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.19322976" y3="-2.24567591" z3="9.3017699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.68444814" y3="-2.31425032" z3="7.31758122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.41745521" y3="-2.74512272" z3="6.33427223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.68511599" y3="-2.71906819" z3="7.56543882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.79791431" y3="-0.79896751" z3="7.19332658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.10934012" y3="-0.34671572" z3="8.15328737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.54172303" y3="-0.5173488" z3="6.42603628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.16644453" y3="-0.3522125" z3="6.91231428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.64719575" y3="-1.85493348" z3="5.5676241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.72471242" y3="-0.49759702" z3="7.27441338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.97865521" y3="0.2940764" z3="7.39429729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.99204524" y3="2.24888453" z3="7.59350904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.08221249" y3="2.86807172" z3="7.64905305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.81136132" y3="2.73888146" z3="8.15335967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.28815637" y3="2.19818264" z3="6.52931429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.6947403" y3="0.84943123" z3="8.13242844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.50868257" y3="0.90738186" z3="9.22377322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.58957134" y3="0.20663608" z3="8.01029097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.48566397" y3="0.18034919" z3="7.46069043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.59444058" y3="0.24105506" z3="6.36220491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4602455" y3="-0.89140173" z3="7.7221038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.1661869" y3="0.84844671" z3="7.8695134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.89920407" y3="1.99937009" z3="7.44569122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.92339152" y3="0.60306433" z3="8.9441129">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.678,-1.487,2.8158;-1.1155,-2.3483,2.4111;-1.9211,-.8141,1.9711;-2.6212,-1.8641,3.2466;-.8724,-.7584,3.8899;.1393,-.5169,3.509;-.728,-1.4443,4.7441;-1.5321,.5278,4.3979;-1.5422,1.2787,3.5825;-.9025,.9578,5.1977;-2.9645,.3491,4.9198;-3.6481,.1306,4.0809;-3.2931,1.2853,5.4119;-3.1188,-.7892,5.9261;-2.6889,-1.6393,8.2663;-3.7232,-2.0238,8.3503;-2.4316,-1.2447,9.2699;-1.8076,-2.8765,7.981;-1.9256,-3.1463,6.9165;-2.2466,-3.7195,8.5505;-.3153,-2.8271,8.3652;-.0068,-3.8599,8.6172;-.1932,-2.2457,9.3018;.6844,-2.3143,7.3176;.4175,-2.7451,6.3343;1.6851,-2.7191,7.5654;.7979,-.799,7.1933;1.1093,-.3467,8.1533;1.5417,-.5173,6.426;-.1664,-.3522,6.9123;-3.6472,-1.8549,5.5676;-2.7247,-.4976,7.2744;-1.9787,.2941,7.3943;-6.992,2.2489,7.5935;-6.0822,2.8681,7.6491;-7.8114,2.7389,8.1534;-7.2882,2.1982,6.5293;-6.6947,.8494,8.1324;-6.5087,.9074,9.2238;-7.5896,.2066,8.0103;-5.4857,.1803,7.4607;-5.5944,.2411,6.3622;-5.4602,-.8914,7.7221;-4.1662,.8484,7.8695;-3.8992,1.9994,7.4457;-3.9234,.6031,8.9441;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.719245627688</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">0.012277139784 0.001234650620 0.029118996215 0.008512602055</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="132">-0.010815567 0.000140825 0.000143108 0.000214773 0.000361597 0.000408824 0.000662511 0.000817857 0.001222944 0.001553354 0.001721458 0.002181813 0.002847973 0.003527953 0.003979660 0.004645257 0.005408389 0.005979005 0.007086042 0.008953388 0.009654955 0.010393322 0.012029239 0.012954659 0.014478886 0.017921259 0.022399220 0.023473141 0.031411502 0.032501209 0.032696738 0.033382844 0.034399798 0.035389197 0.041305895 0.045239960 0.047234194 0.047597602 0.048137533 0.050536940 0.051463464 0.051809731 0.052518400 0.052938650 0.054061654 0.057324333 0.057776795 0.059035162 0.060562211 0.061335344 0.065132499 0.067911550 0.070607122 0.074189503 0.075861214 0.076696253 0.076882774 0.079738949 0.082837055 0.086774459 0.095181777 0.096540013 0.098331945 0.102246184 0.104334282 0.110467557 0.113535182 0.114971000 0.115862933 0.122863777 0.131143010 0.137447887 0.137837236 0.144859398 0.151354162 0.153273196 0.162557826 0.163496382 0.166239724 0.173077600 0.174877924 0.174938516 0.187056171 0.202404105 0.207828143 0.214114067 0.218434089 0.232173479 0.252643776 0.262246926 0.313241074 0.321682250 0.353507119 0.380610009 0.407098776 0.452105759 0.495471785 0.506885431 0.551737533 0.593867187 0.608196239 0.638086794 0.686585462 0.711982137 0.733208789 0.745936850 0.754673409 0.759900372 0.771348942 0.774604526 0.780364061 0.783395164 0.787677793 0.808034102 0.808956022 0.814829035 0.818826800 0.828154446 0.843035255 0.847674987 0.861661948 0.872566535 0.891536591 0.897917971 0.900817244 0.906802355 0.910768627 0.916772093 0.920090624 0.972628738 1.247072168 1.477074510</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="-1.67881842" y3="-1.48885788" z3="2.81550761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.11760357" y3="-2.35093811" z3="2.41051967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.92308501" y3="-0.81655876" z3="1.97063866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.62116241" y3="-1.86462284" z3="3.24933153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87073087" y3="-0.75974277" z3="3.8874512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.1409012" y3="-0.51981411" z3="3.50517403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.72684386" y3="-1.44409644" z3="4.74286835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.52881182" y3="0.52758169" z3="4.39429085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.53963023" y3="1.27732331" z3="3.57756067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.89712121" y3="0.95787668" z3="5.19240499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.96017586" y3="0.34988196" z3="4.91978406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.64549214" y3="0.12997734" z3="4.08255703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.28779895" y3="1.28881102" z3="5.40610609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11498427" y3="-0.78886985" z3="5.92798962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.67675395" y3="-1.64534153" z3="8.26208122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.71276352" y3="-2.02725976" z3="8.34302447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.42031075" y3="-1.25098166" z3="9.26630673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.79921147" y3="-2.88757707" z3="7.98414723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.91973665" y3="-3.16467693" z3="6.9216084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.23815236" y3="-3.72602202" z3="8.56093988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.30640537" y3="-2.83634062" z3="8.36544245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.00517286" y3="-3.86837054" z3="8.61727981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.1846742" y3="-2.25478888" z3="9.30210336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.69045499" y3="-2.32043014" z3="7.31654037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.42084229" y3="-2.74918385" z3="6.33305064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.69206114" y3="-2.72509534" z3="7.56096605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.80231678" y3="-0.8048216" z3="7.19428975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.11141422" y3="-0.35284329" z3="8.15523023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.5473187" y3="-0.52183016" z3="6.42862215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.16265756" y3="-0.36019034" z3="6.91176642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.65693024" y3="-1.85030644" z3="5.56811579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70247895" y3="-0.50923187" z3="7.26616558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.97712856" y3="0.29984783" z3="7.39586504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.01326651" y3="2.25276145" z3="7.59435732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.10866983" y3="2.87925367" z3="7.65512861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.83725234" y3="2.73713599" z3="8.15208836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30467122" y3="2.20328426" z3="6.52890859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.70954746" y3="0.85357709" z3="8.13067527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53235721" y3="0.90861255" z3="9.2236508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.59836721" y3="0.20449562" z3="7.99950708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49063904" y3="0.196148" z3="7.46316675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.59363173" y3="0.25773845" z3="6.36451758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.45286706" y3="-0.8752302" z3="7.7229144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.18561416" y3="0.8775657" z3="7.88266646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91109798" y3="2.01984325" z3="7.45977719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91700702" y3="0.61276332" z3="8.94479988">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6788,-1.4889,2.8155;-1.1176,-2.3509,2.4105;-1.9231,-.8166,1.9706;-2.6212,-1.8646,3.2493;-.8707,-.7597,3.8875;.1409,-.5198,3.5052;-.7268,-1.4441,4.7429;-1.5288,.5276,4.3943;-1.5396,1.2773,3.5776;-.8971,.9579,5.1924;-2.9602,.3499,4.9198;-3.6455,.13,4.0826;-3.2878,1.2888,5.4061;-3.115,-.7889,5.928;-2.6768,-1.6453,8.2621;-3.7128,-2.0273,8.343;-2.4203,-1.251,9.2663;-1.7992,-2.8876,7.9841;-1.9197,-3.1647,6.9216;-2.2382,-3.726,8.5609;-.3064,-2.8363,8.3654;.0052,-3.8684,8.6173;-.1847,-2.2548,9.3021;.6905,-2.3204,7.3165;.4208,-2.7492,6.3331;1.6921,-2.7251,7.561;.8023,-.8048,7.1943;1.1114,-.3528,8.1552;1.5473,-.5218,6.4286;-.1627,-.3602,6.9118;-3.6569,-1.8503,5.5681;-2.7025,-.5092,7.2662;-1.9771,.2998,7.3959;-7.0133,2.2528,7.5944;-6.1087,2.8793,7.6551;-7.8373,2.7371,8.1521;-7.3047,2.2033,6.5289;-6.7095,.8536,8.1307;-6.5324,.9086,9.2237;-7.5984,.2045,7.9995;-5.4906,.1961,7.4632;-5.5936,.2577,6.3645;-5.4529,-.8752,7.7229;-4.1856,.8776,7.8827;-3.9111,2.0198,7.4598;-3.917,.6128,8.9448;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718547818778</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">0.008758170526 0.000888834252 0.028965241469 0.008512577134</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="132">-0.010867472 0.000142326 0.000145983 0.000216136 0.000364516 0.000416286 0.000662671 0.000823636 0.001222896 0.001553522 0.001719830 0.002182226 0.002847935 0.003531203 0.003971018 0.004646962 0.005407178 0.006005214 0.007075911 0.008922842 0.009669734 0.010355814 0.012023010 0.012955504 0.014468617 0.017897003 0.022388577 0.023489620 0.031411840 0.032502209 0.032698460 0.033383192 0.034395723 0.035399304 0.041305894 0.045239485 0.047234278 0.047599674 0.048131427 0.050530643 0.051463490 0.051810059 0.052517889 0.052943538 0.054056646 0.057324091 0.057773043 0.059036114 0.060557844 0.061325993 0.065131159 0.067906762 0.070605682 0.074187928 0.075859032 0.076693608 0.076881711 0.079739046 0.082835947 0.086773490 0.095178382 0.096536671 0.098333776 0.102237730 0.104328481 0.110462485 0.113534662 0.114970174 0.115862745 0.122863960 0.131143496 0.137449635 0.137837215 0.144861789 0.151354287 0.153268901 0.162557040 0.163496043 0.166239587 0.173076841 0.174880763 0.174936484 0.187055281 0.202404626 0.207833995 0.214114416 0.218432502 0.232168580 0.252642453 0.262246322 0.313243072 0.321682849 0.353506986 0.380609614 0.407098650 0.452105585 0.495471571 0.506885158 0.551737510 0.593866933 0.608189970 0.638086651 0.686585202 0.711969004 0.733208716 0.745936792 0.754673155 0.759900236 0.771348048 0.774603487 0.780363231 0.783395147 0.787677630 0.808033099 0.808955669 0.814827344 0.818825875 0.828154390 0.843035048 0.847673959 0.861660799 0.872566240 0.891535984 0.897917863 0.900816469 0.906802167 0.910768471 0.916771549 0.920086084 0.972615252 1.247008210 1.477068270</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="-1.68018096" y3="-1.49141772" z3="2.81557264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.12030669" y3="-2.35430694" z3="2.41031661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.92549146" y3="-0.81978144" z3="1.97038899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.62181401" y3="-1.86579501" z3="3.25225748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86964425" y3="-0.76178876" z3="3.88530092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.141748" y3="-0.52330402" z3="3.50126662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.72570433" y3="-1.44475949" z3="4.74176461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.525696" y3="0.52700541" z3="4.39094751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.53650999" y3="1.27538241" z3="3.57273874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.89200363" y3="0.95742205" z3="5.18751146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.9562143" y3="0.35160437" z3="4.91967916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.64309522" y3="0.13096675" z3="4.08380849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.28211682" y3="1.29370747" z3="5.399994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.1111042" y3="-0.78808001" z3="5.92964819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.66532591" y3="-1.65045026" z3="8.25874212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.7029822" y3="-2.03022805" z3="8.33738302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.41068612" y3="-1.25507961" z3="9.26336333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.79094008" y3="-2.89619706" z3="7.98749264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.91366466" y3="-3.17899279" z3="6.92668213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.23013222" y3="-3.73004727" z3="8.57060982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.29749256" y3="-2.84470462" z3="8.36522489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.01476953" y3="-3.87696706" z3="8.61530653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17410858" y3="-2.26416606" z3="9.30239758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.69715533" y3="-2.32702711" z3="7.31504719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.42536061" y3="-2.75415292" z3="6.3314618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.69939444" y3="-2.73194197" z3="7.55675484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.80776426" y3="-0.81117127" z3="7.19477984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.11451414" y3="-0.36002842" z3="8.15695507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.55386709" y3="-0.52643538" z3="6.43080295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.15797394" y3="-0.36865763" z3="6.91116553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.6649935" y3="-1.84559899" z3="5.5677078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.67904139" y3="-0.52168057" z3="7.25763506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.97606796" y3="0.30451873" z3="7.39821272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.03466589" y3="2.25614088" z3="7.59505757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.13660409" y3="2.89160562" z3="7.66228221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.86478142" y3="2.73226304" z3="8.15058533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.32074477" y3="2.20821135" z3="6.52821371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.72347429" y3="0.85745767" z3="8.12824814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.55478129" y3="0.90940729" z3="9.2227016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.60548684" y3="0.20174458" z3="7.98773832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49532974" y3="0.21180052" z3="7.46530087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.59099758" y3="0.27545145" z3="6.36651188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.44747755" y3="-0.85957208" z3="7.72219205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.20595899" y3="0.90653094" z3="7.89800949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.92177958" y3="2.04024347" z3="7.47582727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91316922" y3="0.62132472" z3="8.94629956">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6802,-1.4914,2.8156;-1.1203,-2.3543,2.4103;-1.9255,-.8198,1.9704;-2.6218,-1.8658,3.2523;-.8696,-.7618,3.8853;.1417,-.5233,3.5013;-.7257,-1.4448,4.7418;-1.5257,.527,4.3909;-1.5365,1.2754,3.5727;-.892,.9574,5.1875;-2.9562,.3516,4.9197;-3.6431,.131,4.0838;-3.2821,1.2937,5.4;-3.1111,-.7881,5.9296;-2.6653,-1.6505,8.2587;-3.703,-2.0302,8.3374;-2.4107,-1.2551,9.2634;-1.7909,-2.8962,7.9875;-1.9137,-3.179,6.9267;-2.2301,-3.73,8.5706;-.2975,-2.8447,8.3652;.0148,-3.877,8.6153;-.1741,-2.2642,9.3024;.6972,-2.327,7.315;.4254,-2.7542,6.3315;1.6994,-2.7319,7.5568;.8078,-.8112,7.1948;1.1145,-.36,8.157;1.5539,-.5264,6.4308;-.158,-.3687,6.9112;-3.665,-1.8456,5.5677;-2.679,-.5217,7.2576;-1.9761,.3045,7.3982;-7.0347,2.2561,7.5951;-6.1366,2.8916,7.6623;-7.8648,2.7323,8.1506;-7.3207,2.2082,6.5282;-6.7235,.8575,8.1282;-6.5548,.9094,9.2227;-7.6055,.2017,7.9877;-5.4953,.2118,7.4653;-5.591,.2755,6.3665;-5.4475,-.8596,7.7222;-4.206,.9065,7.898;-3.9218,2.0402,7.4758;-3.9132,.6213,8.9463;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718088353561</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">0.005614905116 0.000611102090 0.030614772703 0.008512583929</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="132">-0.009656419 0.000141849 0.000144070 0.000210997 0.000362364 0.000411118 0.000657227 0.000806397 0.001222803 0.001552261 0.001718206 0.002182204 0.002845885 0.003529928 0.003919103 0.004639562 0.005408176 0.005979565 0.007047551 0.008826461 0.009669411 0.010195652 0.011990406 0.012954972 0.014446255 0.017837280 0.022355303 0.023490744 0.031401893 0.032501918 0.032697336 0.033382753 0.034393051 0.035400896 0.041306148 0.045239494 0.047234254 0.047599646 0.048131417 0.050530039 0.051463439 0.051810144 0.052517690 0.052943009 0.054056187 0.057324327 0.057771354 0.059035295 0.060556469 0.061323125 0.065130620 0.067902536 0.070605113 0.074187081 0.075858304 0.076691606 0.076881074 0.079739134 0.082835389 0.086773390 0.095177391 0.096535917 0.098333735 0.102235739 0.104327134 0.110461741 0.113534499 0.114970002 0.115862707 0.122863692 0.131143536 0.137449814 0.137837240 0.144861312 0.151354274 0.153268243 0.162556906 0.163496142 0.166239486 0.173076764 0.174880458 0.174936233 0.187054997 0.202404469 0.207833754 0.214114288 0.218434020 0.232173999 0.252639661 0.262246965 0.313243291 0.321682926 0.353507284 0.380610680 0.407099023 0.452105535 0.495471755 0.506885296 0.551737808 0.593866737 0.608208949 0.638086876 0.686585215 0.712009923 0.733208682 0.745936859 0.754672922 0.759900876 0.771349688 0.774603760 0.780364611 0.783395139 0.787678109 0.808036514 0.808957691 0.814829856 0.818831600 0.828154691 0.843035013 0.847683693 0.861661317 0.872567527 0.891535577 0.897917889 0.900821519 0.906802925 0.910769060 0.916774709 0.920115385 0.972680121 1.247242191 1.477080326</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="-1.68270837" y3="-1.49494593" z3="2.8163335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.12453037" y3="-2.3589873" z3="2.41104122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.92899286" y3="-0.82424683" z3="1.97060956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.62365106" y3="-1.86750364" z3="3.25619354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86908561" y3="-0.76474748" z3="3.88334184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.14193814" y3="-0.52817338" z3="3.49699932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.724882" y3="-1.44622218" z3="4.74090823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.52207107" y3="0.52604352" z3="4.38784052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.53241012" y3="1.27306507" z3="3.56819921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.8860581" y3="0.95604255" z3="5.1828805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.95173258" y3="0.35423351" z3="4.9201588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.64074866" y3="0.13355977" z3="4.08593278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.27484366" y3="1.29967375" z3="5.3951504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10629724" y3="-0.78613774" z3="5.93182392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.65431379" y3="-1.65266979" z3="8.25709168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.69362205" y3="-2.0300406" z3="8.33443232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.4008444" y3="-1.25587751" z3="9.26172147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.78373457" y3="-2.90167489" z3="7.99045822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.90981737" y3="-3.18733983" z3="6.93079682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.22361979" y3="-3.73166143" z3="8.57837285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.2892685" y3="-2.8526713" z3="8.36385049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.02148111" y3="-3.88619826" z3="8.61055981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16220439" y3="-2.27456263" z3="9.30216021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.70416736" y3="-2.33431436" z3="7.31280817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.43089161" y3="-2.76011704" z3="6.32906129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.70654091" y3="-2.74008791" z3="7.55291242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.81464413" y3="-0.81831261" z3="7.19436144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.11929461" y3="-0.36840679" z3="8.15786275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.56213456" y3="-0.53219225" z3="6.43221027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.15153434" y3="-0.37712401" z3="6.90963947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.66946323" y3="-1.8407311" z3="5.56826388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65704311" y3="-0.53081199" z3="7.25082427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.97535321" y3="0.3104487" z3="7.40165501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.05691566" y3="2.25819958" z3="7.59563525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.16704265" y3="2.90447843" z3="7.67196936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.89539619" y3="2.72315745" z3="8.14798118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.33549141" y3="2.21260023" z3="6.52677181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.73675289" y3="0.86002463" z3="8.12464181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.57629515" y3="0.90838233" z3="9.22049149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.61141924" y3="0.19723726" z3="7.97456261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49920253" y3="0.22707614" z3="7.46637196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.58642262" y3="0.29475323" z3="6.3674338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.44262092" y3="-0.84480947" z3="7.71872624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.22458401" y3="0.93306851" z3="7.91391017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.93167375" y3="2.06021316" z3="7.49374847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91241373" y3="0.62876662" z3="8.94918787">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6827,-1.4949,2.8163;-1.1245,-2.359,2.411;-1.929,-.8242,1.9706;-2.6237,-1.8675,3.2562;-.8691,-.7647,3.8833;.1419,-.5282,3.497;-.7249,-1.4462,4.7409;-1.5221,.526,4.3878;-1.5324,1.2731,3.5682;-.8861,.956,5.1829;-2.9517,.3542,4.9202;-3.6407,.1336,4.0859;-3.2748,1.2997,5.3952;-3.1063,-.7861,5.9318;-2.6543,-1.6527,8.2571;-3.6936,-2.03,8.3344;-2.4008,-1.2559,9.2617;-1.7837,-2.9017,7.9905;-1.9098,-3.1873,6.9308;-2.2236,-3.7317,8.5784;-.2893,-2.8527,8.3639;.0215,-3.8862,8.6106;-.1622,-2.2746,9.3022;.7042,-2.3343,7.3128;.4309,-2.7601,6.3291;1.7065,-2.7401,7.5529;.8146,-.8183,7.1944;1.1193,-.3684,8.1579;1.5621,-.5322,6.4322;-.1515,-.3771,6.9096;-3.6695,-1.8407,5.5683;-2.657,-.5308,7.2508;-1.9754,.3104,7.4017;-7.0569,2.2582,7.5956;-6.167,2.9045,7.672;-7.8954,2.7232,8.148;-7.3355,2.2126,6.5268;-6.7368,.86,8.1246;-6.5763,.9084,9.2205;-7.6114,.1972,7.9746;-5.4992,.2271,7.4664;-5.5864,.2948,6.3674;-5.4426,-.8448,7.7187;-4.2246,.9331,7.9139;-3.9317,2.0602,7.4937;-3.9124,.6288,8.9492;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.717861090283</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">0.003480734702 0.000399465598 0.032795614129 0.008512396642</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="132">-0.007114851 0.000075623 0.000142989 0.000183950 0.000319491 0.000390529 0.000625771 0.000746037 0.001222367 0.001547970 0.001708603 0.002182627 0.002843937 0.003532146 0.003789102 0.004609328 0.005406747 0.005856758 0.007018808 0.008646699 0.009613377 0.010020928 0.011961257 0.012954553 0.014421201 0.017789445 0.022331740 0.023494844 0.031398950 0.032501796 0.032696814 0.033385395 0.034393038 0.035401088 0.041306142 0.045240075 0.047234256 0.047599855 0.048133093 0.050532356 0.051464689 0.051811489 0.052517782 0.052942483 0.054055949 0.057326465 0.057771048 0.059035028 0.060556498 0.061322788 0.065130605 0.067904789 0.070604989 0.074191053 0.075860439 0.076693384 0.076881250 0.079739933 0.082834852 0.086776387 0.095178250 0.096537561 0.098335221 0.102236128 0.104329479 0.110461692 0.113534675 0.114970058 0.115863081 0.122865119 0.131144302 0.137452048 0.137837405 0.144863008 0.151355658 0.153270308 0.162557964 0.163496888 0.166239401 0.173076769 0.174880643 0.174936586 0.187055283 0.202408858 0.207835151 0.214114136 0.218457324 0.232204952 0.252649287 0.262256186 0.313246568 0.321682896 0.353506973 0.380629531 0.407100677 0.452105418 0.495473040 0.506885493 0.551739130 0.593866725 0.608219366 0.638087286 0.686585500 0.712081641 0.733209222 0.745937418 0.754673172 0.759903147 0.771352293 0.774604496 0.780376105 0.783395114 0.787679389 0.808048547 0.808962775 0.814832022 0.818845738 0.828156063 0.843036356 0.847712490 0.861662640 0.872574259 0.891535202 0.897928820 0.900835308 0.906806131 0.910770874 0.916782682 0.920214512 0.972831962 1.247556231 1.477101270</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="-1.68694927" y3="-1.49884556" z3="2.81824515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.13107444" y3="-2.3647194" z3="2.41352462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.93410499" y3="-0.82972471" z3="1.97146294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.62723444" y3="-1.86874915" z3="3.26188116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86941597" y3="-0.76772562" z3="3.88166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.14118129" y3="-0.53388987" z3="3.49238402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.72481227" y3="-1.44737402" z3="4.74056858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.51829902" y3="0.52565976" z3="4.38503133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.52839622" y3="1.27112024" z3="3.56381595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.87901666" y3="0.95499373" z3="5.17789832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.9467663" y3="0.35818321" z3="4.92222418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.63907504" y3="0.13890804" z3="4.09024663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.26637621" y3="1.30556232" z3="5.39599618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10018697" y3="-0.78332068" z3="5.93446692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.64304943" y3="-1.65205667" z3="8.25693885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.68423384" y3="-2.02573893" z3="8.33469268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.38851431" y3="-1.25405697" z3="9.26100714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.77783022" y3="-2.90519182" z3="7.99296865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.90796392" y3="-3.1921187" z3="6.93409554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.21910041" y3="-3.73190935" z3="8.58446667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.2821663" y3="-2.86092685" z3="8.36185164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.02601513" y3="-3.89625477" z3="8.6043632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15057499" y3="-2.28611854" z3="9.30168099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.71059559" y3="-2.34229725" z3="7.31025578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.43597723" y3="-2.76662907" z3="6.32623657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.71278494" y3="-2.74949676" z3="7.54913807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.82202895" y3="-0.82621512" z3="7.19358843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.1257762" y3="-0.37775609" z3="8.15810676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.57063464" y3="-0.53943568" z3="6.43272355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.14438152" y3="-0.38530902" z3="6.90854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.67063726" y3="-1.83576711" z3="5.57014805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63697199" y3="-0.53584877" z3="7.2460969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.97310409" y3="0.31736238" z3="7.40494883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.07951386" y3="2.25835269" z3="7.59578941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.19940214" y3="2.91673472" z3="7.68375282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.92819181" y3="2.70997926" z3="8.1436554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.34833529" y3="2.21598703" z3="6.52433141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.74884922" y3="0.86067128" z3="8.11958201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.59656221" y3="0.90475229" z3="9.21677139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.6158064" y3="0.19046464" z3="7.95980785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.5016022" y3="0.24168314" z3="7.46561989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.58083925" y3="0.31483423" z3="6.36667289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.43626083" y3="-0.83096479" z3="7.71228817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.23986396" y3="0.95694413" z3="7.9272651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.94033227" y3="2.07932249" z3="7.50930541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91316727" y3="0.63738193" z3="8.95179217">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6869,-1.4988,2.8182;-1.1311,-2.3647,2.4135;-1.9341,-.8297,1.9715;-2.6272,-1.8687,3.2619;-.8694,-.7677,3.8817;.1412,-.5339,3.4924;-.7248,-1.4474,4.7406;-1.5183,.5257,4.385;-1.5284,1.2711,3.5638;-.879,.955,5.1779;-2.9468,.3582,4.9222;-3.6391,.1389,4.0902;-3.2664,1.3056,5.396;-3.1002,-.7833,5.9345;-2.643,-1.6521,8.2569;-3.6842,-2.0257,8.3347;-2.3885,-1.2541,9.261;-1.7778,-2.9052,7.993;-1.908,-3.1921,6.9341;-2.2191,-3.7319,8.5845;-.2822,-2.8609,8.3619;.026,-3.8963,8.6044;-.1506,-2.2861,9.3017;.7106,-2.3423,7.3103;.436,-2.7666,6.3262;1.7128,-2.7495,7.5491;.822,-.8262,7.1936;1.1258,-.3778,8.1581;1.5706,-.5394,6.4327;-.1444,-.3853,6.9085;-3.6706,-1.8358,5.5701;-2.637,-.5358,7.2461;-1.9731,.3174,7.4049;-7.0795,2.2584,7.5958;-6.1994,2.9167,7.6838;-7.9282,2.71,8.1437;-7.3483,2.216,6.5243;-6.7488,.8607,8.1196;-6.5966,.9048,9.2168;-7.6158,.1905,7.9598;-5.5016,.2417,7.4656;-5.5808,.3148,6.3667;-5.4363,-.831,7.7123;-4.2399,.9569,7.9273;-3.9403,2.0793,7.5093;-3.9132,.6374,8.9518;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.717782681661</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">0.002060609958 0.000247496757 0.031933653983 0.008512920014</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="132">-0.005798664 -0.000074108 0.000143069 0.000176241 0.000295896 0.000385466 0.000605445 0.000731656 0.001221777 0.001546367 0.001703513 0.002181853 0.002844014 0.003528856 0.003678143 0.004594644 0.005407079 0.005789510 0.007014085 0.008575562 0.009589837 0.009973141 0.011954269 0.012954342 0.014412501 0.017776950 0.022324610 0.023493590 0.031395379 0.032502170 0.032696557 0.033384634 0.034393593 0.035401149 0.041306208 0.045240110 0.047234251 0.047599948 0.048133009 0.050532233 0.051464670 0.051811542 0.052517701 0.052942101 0.054056014 0.057326289 0.057771393 0.059035002 0.060556567 0.061323263 0.065130937 0.067905797 0.070605444 0.074192208 0.075860179 0.076693528 0.076881203 0.079739872 0.082834752 0.086776293 0.095178300 0.096537433 0.098335553 0.102236014 0.104330217 0.110461736 0.113534984 0.114970151 0.115863108 0.122866529 0.131144271 0.137460151 0.137837431 0.144865741 0.151355415 0.153270060 0.162559396 0.163496966 0.166239502 0.173076562 0.174884837 0.174936319 0.187055307 0.202431141 0.207834886 0.214113835 0.218461674 0.232235367 0.252687447 0.262256075 0.313250695 0.321683301 0.353506638 0.380696063 0.407103596 0.452105381 0.495472433 0.506885263 0.551739051 0.593866542 0.608241422 0.638087431 0.686585206 0.712088458 0.733209697 0.745937963 0.754673044 0.759904651 0.771354226 0.774636295 0.780411714 0.783395364 0.787679351 0.808049161 0.808963484 0.814831410 0.818847026 0.828156127 0.843037333 0.847714994 0.861664071 0.872575803 0.891536869 0.897975151 0.900838191 0.906805913 0.910770928 0.916783210 0.920228165 0.972863025 1.247615703 1.477106248</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="-1.6930959" y3="-1.50284508" z3="2.82124424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.14066561" y3="-2.37136783" z3="2.41733473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.94103656" y3="-0.83558656" z3="1.97317374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.63277735" y3="-1.86889896" z3="3.26949162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87022215" y3="-0.77100091" z3="3.88006722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.13982038" y3="-0.54085798" z3="3.48704766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.72506742" y3="-1.4485941" z3="4.740471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.51368002" y3="0.52557649" z3="4.38230596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.52392786" y3="1.26925842" z3="3.5593734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.87034181" y3="0.95421056" z3="5.17234143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.94059833" y3="0.36341989" z3="4.9254353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.63712047" y3="0.14607099" z3="4.09639303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.25543514" y3="1.31281683" z3="5.39832858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.0927472" y3="-0.77856949" z3="5.93848861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.63170839" y3="-1.64787357" z3="8.25915414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.674938" y3="-2.0163867" z3="8.34046109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.37280213" y3="-1.24893383" z3="9.26184689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.77386783" y3="-2.90590867" z3="7.99495735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.90863325" y3="-3.19189149" z3="6.93643046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.21762293" y3="-3.73004465" z3="8.58817106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.27699402" y3="-2.86894049" z3="8.35939208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.02728785" y3="-3.90657834" z3="8.59703584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14009812" y3="-2.29820182" z3="9.30103677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.71552163" y3="-2.35071728" z3="7.30737168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.4392155" y3="-2.77333616" z3="6.32307407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.7171923" y3="-2.7601049" z3="7.54502384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.82917451" y3="-0.83465677" z3="7.19241221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.13366746" y3="-0.38783122" z3="8.15749963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.57820884" y3="-0.54801358" z3="6.4318652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.13727265" y3="-0.39291261" z3="6.90817496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.66797226" y3="-1.82985623" z3="5.57387116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61917779" y3="-0.5364342" z3="7.24430358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.97003308" y3="0.32673021" z3="7.40937694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.10080798" y3="2.25562687" z3="7.59572898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.23097" y3="2.92568493" z3="7.69689144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.96012546" y3="2.69297381" z3="8.13849011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.35863792" y3="2.21763394" z3="6.52144225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.75921686" y3="0.858273" z3="8.11315892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.61395723" y3="0.89715934" z3="9.2114551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.61847573" y3="0.1808229" z3="7.9440995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50277512" y3="0.25440512" z3="7.46232049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.57477667" y3="0.33476652" z3="6.36352049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.42889063" y3="-0.81932941" z3="7.70153855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.25267146" y3="0.97779417" z3="7.93805075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.94827367" y3="2.09726456" z3="7.52357706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.9166423" y3="0.64564049" z3="8.95465912">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6931,-1.5028,2.8212;-1.1407,-2.3714,2.4173;-1.941,-.8356,1.9732;-2.6328,-1.8689,3.2695;-.8702,-.771,3.8801;.1398,-.5409,3.487;-.7251,-1.4486,4.7405;-1.5137,.5256,4.3823;-1.5239,1.2693,3.5594;-.8703,.9542,5.1723;-2.9406,.3634,4.9254;-3.6371,.1461,4.0964;-3.2554,1.3128,5.3983;-3.0927,-.7786,5.9385;-2.6317,-1.6479,8.2592;-3.6749,-2.0164,8.3405;-2.3728,-1.2489,9.2618;-1.7739,-2.9059,7.995;-1.9086,-3.1919,6.9364;-2.2176,-3.73,8.5882;-.277,-2.8689,8.3594;.0273,-3.9066,8.597;-.1401,-2.2982,9.301;.7155,-2.3507,7.3074;.4392,-2.7733,6.3231;1.7172,-2.7601,7.545;.8292,-.8347,7.1924;1.1337,-.3878,8.1575;1.5782,-.548,6.4319;-.1373,-.3929,6.9082;-3.668,-1.8299,5.5739;-2.6192,-.5364,7.2443;-1.97,.3267,7.4094;-7.1008,2.2556,7.5957;-6.231,2.9257,7.6969;-7.9601,2.693,8.1385;-7.3586,2.2176,6.5214;-6.7592,.8583,8.1132;-6.614,.8972,9.2115;-7.6185,.1808,7.9441;-5.5028,.2544,7.4623;-5.5748,.3348,6.3635;-5.4289,-.8193,7.7015;-4.2527,.9778,7.9381;-3.9483,2.0973,7.5236;-3.9166,.6456,8.9547;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.717804046946</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">0.001046380340 0.000176476391 0.027013852932 0.008513122942</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="132">-0.005444834 -0.000137251 0.000143089 0.000175197 0.000293505 0.000385211 0.000602761 0.000728173 0.001221466 0.001546855 0.001700847 0.002181013 0.002841891 0.003516191 0.003671762 0.004594566 0.005407756 0.005772425 0.007016239 0.008581052 0.009596424 0.009976248 0.011953381 0.012954229 0.014411527 0.017775714 0.022322479 0.023494031 0.031393645 0.032501991 0.032696657 0.033384336 0.034392094 0.035401163 0.041306117 0.045240126 0.047234346 0.047600091 0.048133015 0.050532505 0.051464936 0.051811506 0.052517616 0.052942441 0.054055997 0.057327000 0.057771261 0.059034731 0.060556071 0.061323135 0.065130816 0.067905342 0.070605370 0.074191595 0.075860074 0.076693354 0.076881106 0.079739803 0.082834856 0.086776185 0.095178239 0.096537396 0.098336204 0.102235946 0.104330078 0.110461669 0.113534998 0.114970143 0.115863099 0.122866403 0.131144258 0.137460220 0.137837635 0.144868052 0.151355126 0.153270636 0.162559490 0.163496888 0.166239295 0.173076410 0.174886315 0.174936035 0.187054961 0.202435787 0.207834532 0.214113382 0.218461234 0.232246497 0.252701029 0.262255751 0.313250545 0.321683169 0.353506279 0.380708003 0.407104475 0.452105168 0.495472104 0.506885088 0.551739029 0.593866649 0.608267590 0.638088192 0.686585323 0.712087913 0.733209797 0.745939112 0.754672941 0.759905427 0.771354829 0.774649849 0.780425813 0.783395696 0.787679295 0.808049113 0.808963555 0.814832648 0.818847248 0.828156132 0.843038204 0.847715191 0.861665758 0.872576410 0.891539045 0.897986846 0.900839718 0.906806515 0.910770717 0.916783100 0.920231309 0.972885142 1.247620181 1.477107594</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="-1.70123529" y3="-1.50660615" z3="2.8252079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.1535105" y3="-2.37845797" z3="2.42194581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.94997559" y3="-0.84116473" z3="1.97591455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.6403147" y3="-1.86771033" z3="3.27885843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87145285" y3="-0.77463655" z3="3.87857992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.13787495" y3="-0.54914953" z3="3.48094448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.72548716" y3="-1.45026731" z3="4.74035512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.50800539" y3="0.52571065" z3="4.38000814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.5184519" y3="1.26750684" z3="3.5553174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.85984483" y3="0.95336619" z3="5.16669778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.93327789" y3="0.37030334" z3="4.92966302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.63438163" y3="0.15502222" z3="4.10390195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.24238714" y3="1.32191484" z3="5.40183437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.08471107" y3="-0.77106754" z3="5.94405532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.62108392" y3="-1.63897143" z3="8.2644719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.66622039" y3="-2.00138438" z3="8.35318772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35402286" y3="-1.239511" z3="9.26486732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.77238514" y3="-2.90250558" z3="7.9967418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.91267169" y3="-3.18574982" z3="6.93819802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.21959496" y3="-3.72453972" z3="8.59027794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.27414751" y3="-2.87590579" z3="8.35642076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.02449505" y3="-3.91650251" z3="8.58843639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.13066109" y3="-2.31014596" z3="9.30017699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.71858055" y3="-2.35926606" z3="7.30391304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.4400242" y3="-2.78001469" z3="6.31943425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.71932377" y3="-2.7718472" z3="7.54021587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83603684" y3="-0.8433818" z3="7.19050407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.14249486" y3="-0.39840941" z3="8.15586696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.58520245" y3="-0.5577796" z3="6.42964508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.12995187" y3="-0.39944897" z3="6.90766301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.6616322" y3="-1.8224622" z3="5.5798426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60584922" y3="-0.53080301" z3="7.24657017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.96708983" y3="0.33907247" z3="7.41524067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.11823895" y3="2.24985182" z3="7.59568679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.25709495" y3="2.92878754" z3="7.71045735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.98713932" y3="2.673533" z3="8.1338095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.36549261" y3="2.21802752" z3="6.51874152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.767475" y3="0.85186028" z3="8.10497794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.62869684" y3="0.88394035" z3="9.20439991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.61981932" y3="0.16835566" z3="7.92612786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50279286" y3="0.26309718" z3="7.45626251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.56866487" y3="0.35224848" z3="6.35781009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4215167" y3="-0.8120105" z3="7.68657721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.26240015" y3="0.9927103" z3="7.94519682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95642107" y3="2.11199396" z3="7.53520239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.92390222" y3="0.65285333" z3="8.95767965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7012,-1.5066,2.8252;-1.1535,-2.3785,2.4219;-1.95,-.8412,1.9759;-2.6403,-1.8677,3.2789;-.8715,-.7746,3.8786;.1379,-.5491,3.4809;-.7255,-1.4503,4.7404;-1.508,.5257,4.38;-1.5185,1.2675,3.5553;-.8598,.9534,5.1667;-2.9333,.3703,4.9297;-3.6344,.155,4.1039;-3.2424,1.3219,5.4018;-3.0847,-.7711,5.9441;-2.6211,-1.639,8.2645;-3.6662,-2.0014,8.3532;-2.354,-1.2395,9.2649;-1.7724,-2.9025,7.9967;-1.9127,-3.1857,6.9382;-2.2196,-3.7245,8.5903;-.2741,-2.8759,8.3564;.0245,-3.9165,8.5884;-.1307,-2.3101,9.3002;.7186,-2.3593,7.3039;.44,-2.78,6.3194;1.7193,-2.7718,7.5402;.836,-.8434,7.1905;1.1425,-.3984,8.1559;1.5852,-.5578,6.4296;-.13,-.3994,6.9077;-3.6616,-1.8225,5.5798;-2.6058,-.5308,7.2466;-1.9671,.3391,7.4152;-7.1182,2.2499,7.5957;-6.2571,2.9288,7.7105;-7.9871,2.6735,8.1338;-7.3655,2.218,6.5187;-6.7675,.8519,8.105;-6.6287,.8839,9.2044;-7.6198,.1684,7.9261;-5.5028,.2631,7.4563;-5.5687,.3522,6.3578;-5.4215,-.812,7.6866;-4.2624,.9927,7.9452;-3.9564,2.112,7.5352;-3.9239,.6529,8.9577;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.717889185693</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">0.000983364802 0.000175280885 0.021157377545 0.008512806976</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="132">-0.005613990 -0.000003570 0.000143114 0.000177966 0.000302416 0.000386566 0.000613707 0.000738056 0.001221354 0.001549104 0.001704590 0.002181221 0.002842797 0.003518490 0.003686619 0.004598417 0.005407991 0.005791099 0.007021856 0.008603076 0.009603861 0.009981622 0.011955894 0.012954139 0.014418205 0.017782393 0.022324271 0.023494343 0.031396748 0.032501986 0.032696709 0.033384961 0.034394238 0.035401861 0.041306225 0.045240298 0.047234316 0.047599932 0.048133001 0.050532431 0.051464543 0.051811458 0.052517547 0.052941018 0.054055845 0.057326941 0.057771064 0.059034196 0.060555694 0.061322984 0.065130797 0.067905494 0.070605567 0.074189195 0.075859960 0.076693288 0.076881031 0.079739704 0.082832452 0.086776135 0.095178336 0.096537608 0.098336465 0.102236648 0.104330219 0.110461866 0.113534917 0.114970104 0.115863098 0.122866517 0.131144255 0.137459354 0.137837589 0.144867223 0.151354785 0.153271720 0.162559416 0.163496812 0.166238973 0.173076240 0.174885587 0.174935955 0.187054510 0.202434923 0.207834146 0.214112724 0.218461375 0.232244385 0.252698625 0.262255531 0.313250439 0.321683108 0.353506257 0.380707046 0.407104393 0.452105062 0.495471708 0.506885202 0.551739037 0.593866784 0.608283040 0.638088348 0.686585184 0.712101048 0.733209704 0.745939114 0.754672903 0.759905485 0.771355223 0.774652416 0.780428110 0.783395733 0.787679285 0.808049195 0.808963593 0.814835309 0.818846990 0.828156128 0.843038246 0.847714656 0.861665666 0.872576361 0.891538805 0.897987725 0.900839367 0.906806022 0.910770620 0.916782881 0.920230136 0.972881857 1.247646863 1.477112517</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="-1.71084324" y3="-1.50973619" z3="2.82967671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.16873289" y3="-2.38529556" z3="2.426782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.96028805" y3="-0.8458307" z3="1.97938315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.6493507" y3="-1.86520069" z3="3.28905223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87312653" y3="-0.77843131" z3="3.87724916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.13541485" y3="-0.55833632" z3="3.47456869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.72629325" y3="-1.45248045" z3="4.74008282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.50159674" y3="0.52606056" z3="4.378318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.51198698" y3="1.26610109" z3="3.55204985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.84818956" y3="0.95219486" z3="5.16153685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.92523842" y3="0.37847699" z3="4.93454804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.63102184" y3="0.1656144" z3="4.11211379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.22808174" y3="1.33202971" z3="5.40680305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07640696" y3="-0.76147928" z3="5.95054168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.61230632" y3="-1.62555261" z3="8.27256207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.65911791" y3="-1.98117297" z3="8.3720718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.33412032" y3="-1.22577898" z3="9.2697977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.77402773" y3="-2.89485562" z3="7.99870463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.92041214" y3="-3.17384643" z3="6.93988069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.22539915" y3="-3.71516071" z3="8.59139553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.27443676" y3="-2.88087571" z3="8.35342579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.01721853" y3="-3.92482349" z3="8.57942806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.12338929" y3="-2.32062352" z3="9.2993502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.71868137" y3="-2.36682772" z3="7.30019559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.43743516" y3="-2.78583317" z3="6.31572947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.7182718" y3="-2.78315369" z3="7.53500728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.8408499" y3="-0.85122997" z3="7.18802958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.15077459" y3="-0.40827466" z3="8.15322857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.58944364" y3="-0.56732308" z3="6.42594786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.12446039" y3="-0.4039733" z3="6.907689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.65181514" y3="-1.81426889" z3="5.58708189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59806323" y3="-0.51941027" z3="7.2523348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.96445391" y3="0.35403845" z3="7.42183056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.1299779" y3="2.24121287" z3="7.59570963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.27618004" y3="2.92716772" z3="7.72368154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.00710021" y3="2.65237562" z3="8.13019995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.36792647" y3="2.21684912" z3="6.5164774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.7716568" y3="0.84171612" z3="8.09552362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.63757318" y3="0.86610197" z3="9.19569674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.61860881" y3="0.1540951" z3="7.90781287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50085502" y3="0.26624114" z3="7.44730111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.56242854" y3="0.36518333" z3="6.34945377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41432643" y3="-0.81049128" z3="7.66780476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.26724485" y3="0.99917692" z3="7.94759461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96242491" y3="2.12074" z3="7.54393722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.93259632" y3="0.65534679" z3="8.96029796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7108,-1.5097,2.8297;-1.1687,-2.3853,2.4268;-1.9603,-.8458,1.9794;-2.6494,-1.8652,3.2891;-.8731,-.7784,3.8772;.1354,-.5583,3.4746;-.7263,-1.4525,4.7401;-1.5016,.5261,4.3783;-1.512,1.2661,3.552;-.8482,.9522,5.1615;-2.9252,.3785,4.9345;-3.631,.1656,4.1121;-3.2281,1.332,5.4068;-3.0764,-.7615,5.9505;-2.6123,-1.6256,8.2726;-3.6591,-1.9812,8.3721;-2.3341,-1.2258,9.2698;-1.774,-2.8949,7.9987;-1.9204,-3.1738,6.9399;-2.2254,-3.7152,8.5914;-.2744,-2.8809,8.3534;.0172,-3.9248,8.5794;-.1234,-2.3206,9.2994;.7187,-2.3668,7.3002;.4374,-2.7858,6.3157;1.7183,-2.7832,7.535;.8408,-.8512,7.188;1.1508,-.4083,8.1532;1.5894,-.5673,6.4259;-.1245,-.404,6.9077;-3.6518,-1.8143,5.5871;-2.5981,-.5194,7.2523;-1.9645,.354,7.4218;-7.13,2.2412,7.5957;-6.2762,2.9272,7.7237;-8.0071,2.6524,8.1302;-7.3679,2.2168,6.5165;-6.7717,.8417,8.0955;-6.6376,.8661,9.1957;-7.6186,.1541,7.9078;-5.5009,.2662,7.4473;-5.5624,.3652,6.3495;-5.4143,-.8105,7.6678;-4.2672,.9992,7.9476;-3.9624,2.1207,7.5439;-3.9326,.6553,8.9603;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.717998200514</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">0.000918543009 0.000176080950 0.022797347686 0.008512221230</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="132">-0.005793227 0.000095350 0.000143626 0.000176928 0.000317682 0.000393267 0.000627389 0.000755570 0.001221311 0.001557061 0.001706991 0.002181478 0.002843177 0.003523386 0.003713099 0.004605295 0.005410482 0.005801984 0.007023074 0.008611111 0.009604955 0.009986654 0.011955707 0.012954162 0.014417817 0.017781299 0.022324743 0.023494357 0.031396511 0.032501901 0.032696713 0.033384790 0.034393869 0.035401858 0.041306153 0.045240168 0.047234210 0.047599772 0.048132986 0.050531812 0.051464133 0.051811312 0.052517286 0.052940324 0.054055578 0.057325916 0.057770963 0.059033790 0.060555283 0.061322844 0.065130792 0.067905945 0.070605286 0.074187257 0.075859854 0.076693278 0.076880842 0.079739560 0.082828285 0.086776075 0.095178234 0.096537542 0.098336439 0.102236363 0.104330371 0.110461804 0.113534866 0.114970070 0.115863097 0.122866531 0.131144210 0.137458664 0.137837519 0.144865556 0.151354315 0.153270184 0.162559252 0.163496691 0.166238552 0.173075710 0.174884147 0.174935383 0.187053850 0.202431822 0.207833399 0.214111985 0.218460295 0.232242468 0.252680848 0.262255345 0.313250212 0.321683116 0.353506194 0.380707137 0.407104408 0.452105179 0.495472433 0.506886442 0.551738947 0.593866716 0.608278157 0.638088343 0.686585027 0.712098586 0.733209847 0.745939105 0.754672935 0.759905242 0.771355102 0.774650972 0.780426241 0.783395709 0.787679245 0.808049096 0.808963551 0.814834591 0.818846823 0.828156129 0.843038302 0.847714214 0.861665714 0.872576269 0.891538863 0.897986897 0.900839144 0.906805119 0.910770335 0.916782734 0.920229832 0.972881051 1.247647232 1.477113309</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="-1.72085282" y3="-1.51191873" z3="2.83399671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.18457802" y3="-2.39099225" z3="2.43094625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.97096741" y3="-0.84897071" z3="1.98317015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.65880246" y3="-1.86184948" z3="3.29875607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87507538" y3="-0.7821046" z3="3.87612539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.13262764" y3="-0.5674185" z3="3.46847879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.72730284" y3="-1.45518988" z3="4.73952507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.49518806" y3="0.52634373" z3="4.37747131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.50537291" y3="1.26497371" z3="3.54998812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.83659931" y3="0.95060955" z3="5.15737406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.91736875" y3="0.38689288" z3="4.93965962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.62735974" y3="0.17643377" z3="4.120228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.21396118" y3="1.3421629" z3="5.41239779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.06928832" y3="-0.75069265" z3="5.95763844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.6063586" y3="-1.60919528" z3="8.28275826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.65421224" y3="-1.95837563" z3="8.39470848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.31569314" y3="-1.2095434" z3="9.27639201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.77839129" y3="-2.88377948" z3="8.0010206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.93092827" y3="-3.15775863" z3="6.94177139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.23397332" y3="-3.70274632" z3="8.59217166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.27751943" y3="-2.88339612" z3="8.35070985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.00652638" y3="-3.93077061" z3="8.57065645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.11844816" y3="-2.32885602" z3="9.29871009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.71595385" y3="-2.37255724" z3="7.29650014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.4317738" y3="-2.79001786" z3="6.31221172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.71434484" y3="-2.79274973" z3="7.52965292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84305485" y3="-0.85732088" z3="7.18537555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.15751728" y3="-0.41647037" z3="8.1500715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.59031654" y3="-0.57525878" z3="6.42129241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.12156184" y3="-0.40619508" z3="6.90850865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.64077931" y3="-1.80577902" z3="5.59550869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59666921" y3="-0.50344427" z3="7.26142167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.96149873" y3="0.36906929" z3="7.42817347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.13517294" y3="2.23075306" z3="7.59612091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.2860716" y3="2.92001267" z3="7.73463196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.01742699" y3="2.63210001" z3="8.12922886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.36724897" y3="2.21474697" z3="6.51554053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.77171712" y3="0.82886991" z3="8.08547286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.64095178" y3="0.84486853" z3="9.18625856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.61512369" y3="0.13907555" z3="7.8896458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49683386" y3="0.26417005" z3="7.43617933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.55597863" y3="0.3733679" z3="6.33912592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.40770629" y3="-0.81444065" z3="7.64638314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.26625005" y3="0.99698534" z3="7.94545911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96434137" y3="2.12267451" z3="7.54834586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.94250999" y3="0.65413806" z3="8.96212411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7209,-1.5119,2.834;-1.1846,-2.391,2.4309;-1.971,-.849,1.9832;-2.6588,-1.8618,3.2988;-.8751,-.7821,3.8761;.1326,-.5674,3.4685;-.7273,-1.4552,4.7395;-1.4952,.5263,4.3775;-1.5054,1.265,3.55;-.8366,.9506,5.1574;-2.9174,.3869,4.9397;-3.6274,.1764,4.1202;-3.214,1.3422,5.4124;-3.0693,-.7507,5.9576;-2.6064,-1.6092,8.2828;-3.6542,-1.9584,8.3947;-2.3157,-1.2095,9.2764;-1.7784,-2.8838,8.001;-1.9309,-3.1578,6.9418;-2.234,-3.7027,8.5922;-.2775,-2.8834,8.3507;.0065,-3.9308,8.5707;-.1184,-2.3289,9.2987;.716,-2.3726,7.2965;.4318,-2.79,6.3122;1.7143,-2.7927,7.5297;.8431,-.8573,7.1854;1.1575,-.4165,8.1501;1.5903,-.5753,6.4213;-.1216,-.4062,6.9085;-3.6408,-1.8058,5.5955;-2.5967,-.5034,7.2614;-1.9615,.3691,7.4282;-7.1352,2.2308,7.5961;-6.2861,2.92,7.7346;-8.0174,2.6321,8.1292;-7.3672,2.2147,6.5155;-6.7717,.8289,8.0855;-6.641,.8449,9.1863;-7.6151,.1391,7.8896;-5.4968,.2642,7.4362;-5.556,.3734,6.3391;-5.4077,-.8144,7.6464;-4.2663,.997,7.9455;-3.9643,2.1227,7.5483;-3.9425,.6541,8.9621;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718098668830</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">0.001440288199 0.000218606211 0.024334858492 0.008511593343</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="132">-0.005809700 0.000116474 0.000144395 0.000174662 0.000329496 0.000402085 0.000644469 0.000773964 0.001223419 0.001554714 0.001716859 0.002182038 0.002844703 0.003529270 0.003730761 0.004608687 0.005410379 0.005816916 0.007027150 0.008619780 0.009606680 0.009987541 0.011957759 0.012954339 0.014418507 0.017782956 0.022325309 0.023494507 0.031397570 0.032501810 0.032696686 0.033384918 0.034397205 0.035403274 0.041306103 0.045240047 0.047234121 0.047599465 0.048133032 0.050531110 0.051463828 0.051811127 0.052516999 0.052939724 0.054054760 0.057323787 0.057771087 0.059033579 0.060554761 0.061322568 0.065130707 0.067905919 0.070605111 0.074185922 0.075859907 0.076693302 0.076880601 0.079739372 0.082824325 0.086775822 0.095178241 0.096537587 0.098336497 0.102236132 0.104330795 0.110462111 0.113534780 0.114970089 0.115863073 0.122866416 0.131144130 0.137458101 0.137837394 0.144864783 0.151353819 0.153271858 0.162559063 0.163496534 0.166238084 0.173075105 0.174883216 0.174934825 0.187053014 0.202429735 0.207832656 0.214111453 0.218460327 0.232241745 0.252663497 0.262254830 0.313250223 0.321683183 0.353506179 0.380709461 0.407105187 0.452105304 0.495472554 0.506886234 0.551738858 0.593866728 0.608279470 0.638088833 0.686585471 0.712106423 0.733210824 0.745939224 0.754673159 0.759904945 0.771355297 0.774650592 0.780424977 0.783395698 0.787679285 0.808049883 0.808963984 0.814834824 0.818847716 0.828156137 0.843038407 0.847715479 0.861666254 0.872576388 0.891539634 0.897986350 0.900839357 0.906804296 0.910770577 0.916782732 0.920233028 0.972894095 1.247683842 1.477115905</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="-1.72981496" y3="-1.51272934" z3="2.83720644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.19878397" y3="-2.39466569" z3="2.43353629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.9802042" y3="-0.8499062" z3="1.98640785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66744308" y3="-1.85805302" z3="3.3058998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87710379" y3="-0.78522898" z3="3.87527037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.12995447" y3="-0.5754006" z3="3.4636261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.72878341" y3="-1.45822162" z3="4.7386312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.48951953" y3="0.5265759" z3="4.37750916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.49928937" y3="1.26436698" z3="3.54937662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.82641271" y3="0.94873279" z3="5.15470906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.91057438" y3="0.39451361" z3="4.94435591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.62384075" y3="0.18619766" z3="4.12722916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.20196164" y3="1.3508007" z3="5.41818861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.06353501" y3="-0.74038112" z3="5.96412334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.6042461" y3="-1.59141259" z3="8.29395829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.65245324" y3="-1.93490936" z3="8.41904334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.30106021" y3="-1.19159725" z3="9.28362366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.78560561" y3="-2.8702437" z3="8.00360425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.943869" y3="-3.13850372" z3="6.94377336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.24510633" y3="-3.68846883" z3="8.59247331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.28375439" y3="-2.88271752" z3="8.34878076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.00706575" y3="-3.93312695" z3="8.56350042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.11720324" y3="-2.33325134" z3="9.2984181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.7099773" y3="-2.37543119" z3="7.29338845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.42294037" y3="-2.79182716" z3="6.30947589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.70725444" y3="-2.79911626" z3="7.52498081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84169328" y3="-0.86060745" z3="7.18276052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.16143413" y3="-0.42155922" z3="8.14651676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.5868469" y3="-0.58044004" z3="6.41593873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.12227185" y3="-0.40555638" z3="6.91001753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.62836864" y3="-1.79864503" z3="5.60356143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60206383" y3="-0.48514193" z3="7.27209057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.95977648" y3="0.38377823" z3="7.43378279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.13181625" y3="2.21957819" z3="7.59719487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.28468566" y3="2.90969431" z3="7.74535483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.01809211" y3="2.61373958" z3="8.12963192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.35900074" y3="2.21185716" z3="6.51524347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.76680556" y3="0.81463161" z3="8.07640043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.63664188" y3="0.82284223" z3="9.17729422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.60950808" y3="0.12563778" z3="7.87508594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49125615" y3="0.25590283" z3="7.42438399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.55046782" y3="0.37387906" z3="6.32821549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.40282417" y3="-0.82448765" z3="7.62569243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.25945543" y3="0.98559174" z3="7.93823147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96217468" y3="2.11640711" z3="7.54691173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.95122969" y3="0.64735889" z3="8.96248857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7298,-1.5127,2.8372;-1.1988,-2.3947,2.4335;-1.9802,-.8499,1.9864;-2.6674,-1.8581,3.3059;-.8771,-.7852,3.8753;.13,-.5754,3.4636;-.7288,-1.4582,4.7386;-1.4895,.5266,4.3775;-1.4993,1.2644,3.5494;-.8264,.9487,5.1547;-2.9106,.3945,4.9444;-3.6238,.1862,4.1272;-3.202,1.3508,5.4182;-3.0635,-.7404,5.9641;-2.6042,-1.5914,8.294;-3.6525,-1.9349,8.419;-2.3011,-1.1916,9.2836;-1.7856,-2.8702,8.0036;-1.9439,-3.1385,6.9438;-2.2451,-3.6885,8.5925;-.2838,-2.8827,8.3488;-.0071,-3.9331,8.5635;-.1172,-2.3333,9.2984;.71,-2.3754,7.2934;.4229,-2.7918,6.3095;1.7073,-2.7991,7.525;.8417,-.8606,7.1828;1.1614,-.4216,8.1465;1.5868,-.5804,6.4159;-.1223,-.4056,6.91;-3.6284,-1.7986,5.6036;-2.6021,-.4851,7.2721;-1.9598,.3838,7.4338;-7.1318,2.2196,7.5972;-6.2847,2.9097,7.7454;-8.0181,2.6137,8.1296;-7.359,2.2119,6.5152;-6.7668,.8146,8.0764;-6.6366,.8228,9.1773;-7.6095,.1256,7.8751;-5.4913,.2559,7.4244;-5.5505,.3739,6.3282;-5.4028,-.8245,7.6257;-4.2595,.9856,7.9382;-3.9622,2.1164,7.5469;-3.9512,.6474,8.9625;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718178078303</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">0.000688981925 0.000137034388 0.024320171202 0.008511301775</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="132">-0.005725518 0.000067235 0.000143348 0.000177127 0.000336422 0.000388861 0.000640936 0.000826089 0.001224660 0.001573132 0.001714926 0.002185213 0.002844626 0.003531076 0.003747060 0.004609299 0.005410237 0.005815162 0.007028171 0.008615943 0.009611485 0.009984672 0.011959312 0.012954307 0.014417017 0.017783451 0.022324282 0.023493871 0.031395238 0.032501745 0.032696623 0.033385172 0.034399090 0.035401987 0.041305960 0.045239864 0.047234739 0.047599351 0.048133211 0.050530664 0.051463615 0.051810936 0.052516875 0.052939540 0.054052880 0.057320574 0.057770899 0.059033088 0.060554343 0.061321661 0.065130456 0.067904293 0.070604979 0.074185306 0.075859591 0.076693003 0.076880260 0.079739300 0.082821236 0.086775242 0.095177969 0.096537628 0.098336409 0.102234938 0.104330303 0.110461921 0.113534807 0.114970043 0.115863028 0.122866056 0.131143972 0.137457788 0.137837301 0.144865164 0.151353579 0.153270111 0.162558733 0.163496398 0.166237688 0.173074895 0.174883647 0.174934477 0.187053417 0.202429832 0.207831340 0.214111111 0.218455524 0.232242789 0.252658708 0.262254894 0.313250290 0.321683787 0.353507073 0.380710899 0.407105646 0.452106199 0.495478885 0.506894182 0.551739000 0.593866911 0.608280848 0.638089519 0.686585561 0.712108173 0.733212555 0.745939314 0.754673285 0.759904561 0.771355201 0.774650843 0.780428408 0.783395738 0.787679289 0.808049871 0.808963977 0.814837047 0.818847832 0.828156142 0.843038403 0.847715371 0.861666474 0.872576350 0.891540236 0.897986076 0.900840198 0.906804504 0.910770501 0.916783546 0.920234991 0.972897812 1.247694431 1.477117536</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="-1.73876337" y3="-1.51226165" z3="2.8392768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.21339209" y3="-2.39689868" z3="2.43418224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.98969664" y3="-0.84895792" z3="1.98904369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.67591029" y3="-1.85300975" z3="3.31217484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87853251" y3="-0.78791265" z3="3.87332936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.12778481" y3="-0.58302619" z3="3.45750407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.72968061" y3="-1.46119432" z3="4.73634885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.48284046" y3="0.52704707" z3="4.37717166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.4921954" y3="1.26440474" z3="3.54873425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.81500216" y3="0.94653547" z3="5.15172848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.90260889" y3="0.40224892" z3="4.94875689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.61924364" y3="0.19660094" z3="4.1339233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.18863941" y3="1.3595845" z3="5.42362333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.05730727" y3="-0.73053281" z3="5.96983998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.60163377" y3="-1.57420882" z3="8.30486015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.65036461" y3="-1.91108964" z3="8.44236712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.28667155" y3="-1.17327873" z3="9.29018022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.79305598" y3="-2.85836202" z3="8.00955734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95763173" y3="-3.12502661" z3="6.95039926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.25590093" y3="-3.6737172" z3="8.59982397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.29003731" y3="-2.88223579" z3="8.34827638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.01978474" y3="-3.93523807" z3="8.55806873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.11554382" y3="-2.33728134" z3="9.29901388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.70239663" y3="-2.37832584" z3="7.29021711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.41047077" y3="-2.79278396" z3="6.30687762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.69869783" y3="-2.80631054" z3="7.51824442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83972679" y3="-0.86393861" z3="7.18064597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.16552112" y3="-0.42721451" z3="8.14342773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.58251861" y3="-0.58589421" z3="6.41077391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.12338593" y3="-0.40435912" z3="6.91258839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.61806755" y3="-1.79080337" z3="5.61025842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60456244" y3="-0.46881813" z3="7.28118331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.95651684" y3="0.39693866" z3="7.43823725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.1298654" y3="2.20759574" z3="7.59920644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.28357698" y3="2.89612313" z3="7.75134651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.0149988" y3="2.59710537" z3="8.13503429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.35848336" y3="2.2085972" z3="6.51815706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.76256696" y3="0.7993334" z3="8.06705683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.63341341" y3="0.79852205" z3="9.16813238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.60390779" y3="0.11027878" z3="7.85909132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.4852128" y3="0.2486554" z3="7.41182825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.54430482" y3="0.37551304" z3="6.31660982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.39548386" y3="-0.83345123" z3="7.60392265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.25354423" y3="0.97701769" z3="7.93101478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95962643" y3="2.11168584" z3="7.54448537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.9591306" y3="0.64279999" z3="8.96136359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7388,-1.5123,2.8393;-1.2134,-2.3969,2.4342;-1.9897,-.849,1.989;-2.6759,-1.853,3.3122;-.8785,-.7879,3.8733;.1278,-.583,3.4575;-.7297,-1.4612,4.7363;-1.4828,.527,4.3772;-1.4922,1.2644,3.5487;-.815,.9465,5.1517;-2.9026,.4022,4.9488;-3.6192,.1966,4.1339;-3.1886,1.3596,5.4236;-3.0573,-.7305,5.9698;-2.6016,-1.5742,8.3049;-3.6504,-1.9111,8.4424;-2.2867,-1.1733,9.2902;-1.7931,-2.8584,8.0096;-1.9576,-3.125,6.9504;-2.2559,-3.6737,8.5998;-.29,-2.8822,8.3483;-.0198,-3.9352,8.5581;-.1155,-2.3373,9.299;.7024,-2.3783,7.2902;.4105,-2.7928,6.3069;1.6987,-2.8063,7.5182;.8397,-.8639,7.1806;1.1655,-.4272,8.1434;1.5825,-.5859,6.4108;-.1234,-.4044,6.9126;-3.6181,-1.7908,5.6103;-2.6046,-.4688,7.2812;-1.9565,.3969,7.4382;-7.1299,2.2076,7.5992;-6.2836,2.8961,7.7513;-8.015,2.5971,8.135;-7.3585,2.2086,6.5182;-6.7626,.7993,8.0671;-6.6334,.7985,9.1681;-7.6039,.1103,7.8591;-5.4852,.2487,7.4118;-5.5443,.3755,6.3166;-5.3955,-.8335,7.6039;-4.2535,.977,7.931;-3.9596,2.1117,7.5445;-3.9591,.6428,8.9614;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718253834910</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">0.000729923065 0.000177914517 0.025169188802 0.008512716512</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="132">-0.005874617 -0.000011251 0.000146843 0.000171480 0.000331964 0.000425833 0.000648025 0.000794947 0.001230891 0.001684203 0.001745230 0.002185474 0.002844623 0.003534231 0.003794549 0.004628031 0.005415373 0.005821517 0.007028213 0.008623377 0.009612990 0.009994945 0.011959362 0.012954046 0.014416627 0.017784089 0.022325905 0.023494386 0.031395966 0.032501622 0.032696754 0.033385376 0.034399317 0.035403366 0.041305895 0.045239651 0.047236803 0.047599556 0.048133221 0.050530168 0.051463395 0.051810733 0.052516546 0.052939965 0.054051616 0.057319140 0.057770978 0.059033344 0.060556112 0.061321468 0.065130637 0.067905351 0.070605752 0.074185269 0.075859695 0.076694274 0.076880272 0.079738931 0.082819586 0.086775246 0.095178413 0.096537873 0.098336413 0.102235738 0.104330681 0.110462103 0.113535564 0.114970090 0.115863003 0.122866081 0.131143834 0.137457642 0.137837142 0.144866362 0.151353403 0.153270435 0.162559297 0.163496896 0.166237957 0.173077170 0.174892806 0.174936852 0.187051852 0.202433845 0.207833043 0.214110821 0.218452527 0.232243756 0.252672406 0.262254496 0.313252526 0.321683704 0.353506841 0.380725085 0.407107514 0.452106199 0.495511944 0.506920155 0.551738887 0.593867154 0.608301053 0.638089209 0.686586356 0.712108985 0.733213044 0.745939588 0.754673359 0.759904179 0.771356103 0.774663893 0.780442929 0.783395749 0.787679280 0.808049942 0.808963990 0.814837519 0.818847897 0.828156177 0.843041934 0.847715226 0.861666598 0.872576308 0.891540726 0.897989355 0.900840349 0.906806039 0.910770332 0.916783560 0.920236026 0.972900521 1.247723751 1.477127547</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="-1.74734394" y3="-1.51214413" z3="2.83989517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.22754625" y3="-2.39914403" z3="2.43290006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.99952036" y3="-0.84823387" z3="1.99050233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.68350402" y3="-1.84876597" z3="3.31755899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87939734" y3="-0.7909194" z3="3.86962451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.12592038" y3="-0.59061337" z3="3.44929935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.72968001" y3="-1.4644124" z3="4.73230433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.47580301" y3="0.52690159" z3="4.37533057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.48520028" y3="1.26396427" z3="3.54666162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.8031441" y3="0.94366162" z3="5.14715246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.89389223" y3="0.40857895" z3="4.95231806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.61412604" y3="0.20501492" z3="4.1401641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.17493659" y3="1.36719718" z3="5.42741002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.04898522" y3="-0.72260766" z3="5.97483265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.59686665" y3="-1.55935839" z3="8.31442584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.646592" y3="-1.88870268" z3="8.46246627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27167314" y3="-1.15644649" z3="9.29543252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.79889157" y3="-2.84956713" z3="8.01751066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.97099409" y3="-3.11713751" z3="6.95977898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.26410813" y3="-3.66044412" z3="8.61195392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.29458607" y3="-2.88300615" z3="8.34850345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.02959501" y3="-3.93807212" z3="8.55422229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.11213176" y3="-2.3415416" z3="9.29967247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.69519266" y3="-2.38211841" z3="7.28662647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.39660484" y3="-2.7937125" z3="6.30408683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.69056864" y3="-2.81504875" z3="7.50933275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83892473" y3="-0.86818778" z3="7.1787059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.17136828" y3="-0.43434039" z3="8.14053816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.5792181" y3="-0.59240094" z3="6.40561778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.12330937" y3="-0.40374657" z3="6.91585604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60684264" y3="-1.78444452" z3="5.61612412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60105229" y3="-0.4568831" z3="7.28717011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.95341941" y3="0.40985592" z3="7.44274472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.13172097" y3="2.19743265" z3="7.60315877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.29158893" y3="2.89296932" z3="7.7765157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.02960071" y3="2.57212263" z3="8.13342611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.34496532" y3="2.20978192" z3="6.51730927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.76106297" y3="0.78565387" z3="8.05722359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.63580796" y3="0.77398411" z3="9.15883384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.59965588" y3="0.09634311" z3="7.83921023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.48027449" y3="0.24543105" z3="7.40127957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.53803749" y3="0.37962808" z3="6.30699999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.38633264" y3="-0.8374164" z3="7.58587784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.25257754" y3="0.9759275" z3="7.92701072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96170609" y3="2.11317362" z3="7.54438957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.96529394" y3="0.64225026" z3="8.95992957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" 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 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7473,-1.5121,2.8399;-1.2275,-2.3991,2.4329;-1.9995,-.8482,1.9905;-2.6835,-1.8488,3.3176;-.8794,-.7909,3.8696;.1259,-.5906,3.4493;-.7297,-1.4644,4.7323;-1.4758,.5269,4.3753;-1.4852,1.264,3.5467;-.8031,.9437,5.1472;-2.8939,.4086,4.9523;-3.6141,.205,4.1402;-3.1749,1.3672,5.4274;-3.049,-.7226,5.9748;-2.5969,-1.5594,8.3144;-3.6466,-1.8887,8.4625;-2.2717,-1.1564,9.2954;-1.7989,-2.8496,8.0175;-1.971,-3.1171,6.9598;-2.2641,-3.6604,8.612;-.2946,-2.883,8.3485;-.0296,-3.9381,8.5542;-.1121,-2.3415,9.2997;.6952,-2.3821,7.2866;.3966,-2.7937,6.3041;1.6906,-2.815,7.5093;.8389,-.8682,7.1787;1.1714,-.4343,8.1405;1.5792,-.5924,6.4056;-.1233,-.4037,6.9159;-3.6068,-1.7844,5.6161;-2.6011,-.4569,7.2872;-1.9534,.4099,7.4427;-7.1317,2.1974,7.6032;-6.2916,2.893,7.7765;-8.0296,2.5721,8.1334;-7.345,2.2098,6.5173;-6.7611,.7857,8.0572;-6.6358,.774,9.1588;-7.5997,.0963,7.8392;-5.4803,.2454,7.4013;-5.538,.3796,6.307;-5.3863,-.8374,7.5859;-4.2526,.9759,7.927;-3.9617,2.1132,7.5444;-3.9653,.6423,8.9599;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718314316787</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">0.001915462955 0.000393722473 0.022439386696 0.008513807347</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="132">-0.005867443 -0.000801750 0.000144952 0.000192468 0.000314275 0.000455453 0.000636455 0.000830256 0.001242208 0.001708354 0.002182609 0.002299513 0.002844615 0.003582532 0.004009965 0.004759790 0.005440260 0.005821820 0.007049987 0.008624251 0.009615962 0.009999168 0.011960009 0.012958141 0.014460537 0.017785826 0.022325303 0.023494658 0.031398680 0.032503373 0.032696715 0.033385334 0.034409260 0.035405054 0.041305871 0.045239437 0.047258862 0.047600513 0.048133123 0.050529934 0.051463574 0.051810567 0.052517035 0.052939153 0.054050764 0.057319295 0.057770831 0.059034299 0.060554777 0.061320983 0.065130281 0.067905156 0.070605410 0.074184105 0.075859738 0.076694577 0.076880176 0.079738533 0.082822351 0.086775003 0.095178258 0.096537852 0.098340562 0.102236116 0.104330642 0.110462473 0.113538773 0.114969950 0.115862953 0.122866724 0.131143701 0.137468053 0.137836934 0.144867150 0.151353741 0.153305445 0.162558612 0.163496272 0.166237123 0.173084625 0.174909791 0.174943473 0.187050214 0.202553737 0.207853898 0.214114733 0.218449345 0.232269173 0.252740043 0.262254208 0.313265387 0.321684934 0.353507923 0.381005236 0.407147626 0.452107274 0.495622750 0.507047958 0.551738801 0.593868605 0.608337825 0.638088820 0.686586709 0.712203640 0.733213364 0.745939753 0.754673422 0.759903782 0.771360859 0.774739294 0.780638260 0.783395805 0.787679384 0.808050873 0.808964315 0.814846418 0.818847869 0.828156175 0.843046504 0.847715660 0.861667018 0.872576474 0.891542459 0.898004800 0.900842031 0.906810204 0.910769992 0.916783949 0.920239599 0.972914342 1.247746559 1.477131705</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="-1.75477312" y3="-1.51104627" z3="2.84016431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.2405313" y3="-2.4002672" z3="2.43083973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.0081033" y3="-0.84612173" z3="1.99191869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.69006506" y3="-1.84380594" z3="3.32224692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87915133" y3="-0.79339809" z3="3.86599759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.12518029" y3="-0.59745514" z3="3.44114119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.72844064" y3="-1.46753284" z3="4.72800347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.4675153" y3="0.52720638" z3="4.37425571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.47663453" y3="1.26435831" z3="3.54568607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.78991515" y3="0.94079912" z3="5.1435535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.88426752" y3="0.41576328" z3="4.95628982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.60796112" y3="0.21486328" z3="4.1465011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.16007175" y3="1.37563206" z3="5.43208792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.04089837" y3="-0.71394212" z3="5.97988013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.59252611" y3="-1.54405273" z3="8.32443676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.6430175" y3="-1.8664154" z3="8.4834022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25672254" y3="-1.13935795" z3="9.3011878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.80480591" y3="-2.84024665" z3="8.02538093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.98459318" y3="-3.10892346" z3="6.96924135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.2724658" y3="-3.64648725" z3="8.62410519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.29885593" y3="-2.88469072" z3="8.34823684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.03987684" y3="-3.94251449" z3="8.54866502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.10735501" y3="-2.34776902" z3="9.30048778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.68832241" y3="-2.38677069" z3="7.28270406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.38269589" y3="-2.79464486" z3="6.3007716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.68252782" y3="-2.82539468" z3="7.49960857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83922489" y3="-0.87331538" z3="7.1775239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.17856641" y3="-0.44336831" z3="8.13873102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.57717315" y3="-0.59953019" z3="6.40149331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.12185485" y3="-0.40328967" z3="6.92018923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59506677" y3="-1.77732372" z3="5.62161177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59964536" y3="-0.44352231" z3="7.29445245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.95120986" y3="0.42264096" z3="7.44786761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.13707925" y3="2.18534176" z3="7.60427543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.29484702" y3="2.87139234" z3="7.76506553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.02062673" y3="2.56376496" z3="8.14496476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3674047" y3="2.20352364" z3="6.52570674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.7614961" y3="0.77193334" z3="8.04946329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.63721522" y3="0.75234822" z3="9.15058221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.59647283" y3="0.08028786" z3="7.8252443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.47660812" y3="0.24306631" z3="7.3911312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.53252337" y3="0.38691561" z3="6.29749124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.37857807" y3="-0.84147776" z3="7.56585874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.25129735" y3="0.97487142" z3="7.92391041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96372685" y3="2.11575592" z3="7.54582322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.97345992" y3="0.64265603" z3="8.95970761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7548,-1.511,2.8402;-1.2405,-2.4003,2.4308;-2.0081,-.8461,1.9919;-2.6901,-1.8438,3.3222;-.8792,-.7934,3.866;.1252,-.5975,3.4411;-.7284,-1.4675,4.728;-1.4675,.5272,4.3743;-1.4766,1.2644,3.5457;-.7899,.9408,5.1436;-2.8843,.4158,4.9563;-3.608,.2149,4.1465;-3.1601,1.3756,5.4321;-3.0409,-.7139,5.9799;-2.5925,-1.5441,8.3244;-3.643,-1.8664,8.4834;-2.2567,-1.1394,9.3012;-1.8048,-2.8402,8.0254;-1.9846,-3.1089,6.9692;-2.2725,-3.6465,8.6241;-.2989,-2.8847,8.3482;-.0399,-3.9425,8.5487;-.1074,-2.3478,9.3005;.6883,-2.3868,7.2827;.3827,-2.7946,6.3008;1.6825,-2.8254,7.4996;.8392,-.8733,7.1775;1.1786,-.4434,8.1387;1.5772,-.5995,6.4015;-.1219,-.4033,6.9202;-3.5951,-1.7773,5.6216;-2.5996,-.4435,7.2945;-1.9512,.4226,7.4479;-7.1371,2.1853,7.6043;-6.2948,2.8714,7.7651;-8.0206,2.5638,8.145;-7.3674,2.2035,6.5257;-6.7615,.7719,8.0495;-6.6372,.7523,9.1506;-7.5965,.0803,7.8252;-5.4766,.2431,7.3911;-5.5325,.3869,6.2975;-5.3786,-.8415,7.5659;-4.2513,.9749,7.9239;-3.9637,2.1158,7.5458;-3.9735,.6427,8.9597;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718350619495</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">0.003693661914 0.000732257310 0.029910516043 0.008512514725</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="132">-0.005872031 -0.001453686 0.000144990 0.000189352 0.000330990 0.000457419 0.000641454 0.000829962 0.001243692 0.001708653 0.002184306 0.002735021 0.002847923 0.003607463 0.004317166 0.005266485 0.005673834 0.005850218 0.007150557 0.008628332 0.009634441 0.010033648 0.011962790 0.012975001 0.014625849 0.017805175 0.022326535 0.023493855 0.031405176 0.032505402 0.032696701 0.033386510 0.034465905 0.035417562 0.041305842 0.045239308 0.047365282 0.047608219 0.048133071 0.050529452 0.051466228 0.051810360 0.052520105 0.052953341 0.054053534 0.057327697 0.057770840 0.059045824 0.060554538 0.061320281 0.065130413 0.067907816 0.070606126 0.074184736 0.075859328 0.076695176 0.076880567 0.079738226 0.082845750 0.086774684 0.095178181 0.096537880 0.098350881 0.102235950 0.104330467 0.110462291 0.113563375 0.114970079 0.115863028 0.122868950 0.131143549 0.137506891 0.137836726 0.144875928 0.151356936 0.153445782 0.162560053 0.163496500 0.166240129 0.173121942 0.174923431 0.175070690 0.187052241 0.202959915 0.207995704 0.214122784 0.218447320 0.232299039 0.253194871 0.262255122 0.313314916 0.321685958 0.353508696 0.382117274 0.407304461 0.452108205 0.496200811 0.507720556 0.551741893 0.593874014 0.608638831 0.638088883 0.686587125 0.712423740 0.733213777 0.745939722 0.754673548 0.759907597 0.771395284 0.775138506 0.781586888 0.783395958 0.787679280 0.808053808 0.808965540 0.814888423 0.818847858 0.828156185 0.843084052 0.847717436 0.861667115 0.872576357 0.891542782 0.898157988 0.900841979 0.906827908 0.910770332 0.916784017 0.920240199 0.972918890 1.247768293 1.477132063</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="-1.76131127" y3="-1.50998244" z3="2.83909594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.25222647" y3="-2.40084511" z3="2.4270658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.01596795" y3="-0.84359397" z3="1.99239614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.69550699" y3="-1.83953053" z3="3.3252505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87865936" y3="-0.79627701" z3="3.86152599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.12468687" y3="-0.60430804" z3="3.43277557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.72734026" y3="-1.47128878" z3="4.72271805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.4596236" y3="0.52653531" z3="4.37231553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.46850998" y3="1.26410526" z3="3.54413466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.7778066" y3="0.93682877" z3="5.13953682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.87466396" y3="0.42058254" z3="4.95896697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.60152366" y3="0.22176188" z3="4.15156477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.14616266" y3="1.38158509" z3="5.43464058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.03172293" y3="-0.70784064" z3="5.98387683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.58823224" y3="-1.53030573" z3="8.33346381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63974155" y3="-1.84488282" z3="8.5015175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24382954" y3="-1.12307998" z3="9.30592997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.81111275" y3="-2.83253676" z3="8.0348112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.99891126" y3="-3.10286284" z3="6.98054639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.28045686" y3="-3.6336334" z3="8.63905347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.30411765" y3="-2.88506099" z3="8.34907404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.04989592" y3="-3.94426438" z3="8.54671698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.10478252" y3="-2.35050722" z3="9.30074007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.67962177" y3="-2.39075079" z3="7.27866041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.36565698" y3="-2.79483578" z3="6.2978179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.67255544" y3="-2.83552771" z3="7.48875102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83873093" y3="-0.87796404" z3="7.17553118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.18613095" y3="-0.4518074" z3="8.13558216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.573826" y3="-0.60704804" z3="6.39576207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.12105993" y3="-0.40193644" z3="6.92436647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.58433259" y3="-1.77242239" z3="5.62603172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59396768" y3="-0.43421053" z3="7.2986104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94874495" y3="0.43473276" z3="7.45202557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.14042244" y3="2.17497262" z3="7.60853961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.30447019" y3="2.87546878" z3="7.79230519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.04131274" y3="2.53385444" z3="8.14766473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.35613829" y3="2.20329344" z3="6.52310575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.75909123" y3="0.75902859" z3="8.0404019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.63762115" y3="0.73046585" z3="9.14200932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.59085083" y3="0.06621884" z3="7.80843865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.47153252" y3="0.24064966" z3="7.38187355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.52726532" y3="0.38922733" z3="6.28954401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.36806594" y3="-0.84354106" z3="7.55192446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.2521412" y3="0.97734114" z3="7.92002002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.9684996" y3="2.11933243" z3="7.54406136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.97755516" y3="0.64531632" z3="8.95714323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7613,-1.51,2.8391;-1.2522,-2.4008,2.4271;-2.016,-.8436,1.9924;-2.6955,-1.8395,3.3253;-.8787,-.7963,3.8615;.1247,-.6043,3.4328;-.7273,-1.4713,4.7227;-1.4596,.5265,4.3723;-1.4685,1.2641,3.5441;-.7778,.9368,5.1395;-2.8747,.4206,4.959;-3.6015,.2218,4.1516;-3.1462,1.3816,5.4346;-3.0317,-.7078,5.9839;-2.5882,-1.5303,8.3335;-3.6397,-1.8449,8.5015;-2.2438,-1.1231,9.3059;-1.8111,-2.8325,8.0348;-1.9989,-3.1029,6.9805;-2.2805,-3.6336,8.6391;-.3041,-2.8851,8.3491;-.0499,-3.9443,8.5467;-.1048,-2.3505,9.3007;.6796,-2.3908,7.2787;.3657,-2.7948,6.2978;1.6726,-2.8355,7.4888;.8387,-.878,7.1755;1.1861,-.4518,8.1356;1.5738,-.607,6.3958;-.1211,-.4019,6.9244;-3.5843,-1.7724,5.626;-2.594,-.4342,7.2986;-1.9487,.4347,7.452;-7.1404,2.175,7.6085;-6.3045,2.8755,7.7923;-8.0413,2.5339,8.1477;-7.3561,2.2033,6.5231;-6.7591,.759,8.0404;-6.6376,.7305,9.142;-7.5909,.0662,7.8084;-5.4715,.2406,7.3819;-5.5273,.3892,6.2895;-5.3681,-.8435,7.5519;-4.2521,.9773,7.92;-3.9685,2.1193,7.5441;-3.9776,.6453,8.9571;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718404017716</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">0.003410109790 0.000657275367 0.023894741446 0.008512071594</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="132">-0.006009202 -0.000853676 0.000148562 0.000192888 0.000338151 0.000463055 0.000643003 0.000849914 0.001243736 0.001709407 0.002185227 0.002777917 0.002854027 0.003609177 0.004351073 0.005343697 0.005790905 0.006144487 0.007312364 0.008631140 0.009668282 0.010103584 0.011963007 0.012996191 0.014927415 0.017835766 0.022328375 0.023493409 0.031410660 0.032505129 0.032696731 0.033389495 0.034525313 0.035437945 0.041305814 0.045239036 0.047507286 0.047655936 0.048133170 0.050530864 0.051468944 0.051810013 0.052523795 0.052976208 0.054053785 0.057332853 0.057770998 0.059051563 0.060553400 0.061319715 0.065130533 0.067908448 0.070612567 0.074188011 0.075860264 0.076700207 0.076882616 0.079737960 0.082877092 0.086774681 0.095177897 0.096538533 0.098363079 0.102237004 0.104330325 0.110462580 0.113627637 0.114970100 0.115863334 0.122872493 0.131143447 0.137558436 0.137836433 0.144878095 0.151358607 0.153617656 0.162559870 0.163495763 0.166240595 0.173165530 0.174924101 0.175237226 0.187050530 0.203390331 0.208156709 0.214150672 0.218444885 0.232378105 0.253663929 0.262254908 0.313372996 0.321687843 0.353511841 0.383449567 0.407550737 0.452114480 0.496766757 0.508623646 0.551743451 0.593884386 0.608932836 0.638088449 0.686587254 0.712611519 0.733214201 0.745940030 0.754673576 0.759909358 0.771420302 0.775537449 0.782873538 0.783398880 0.787679741 0.808062820 0.808967606 0.815057187 0.818847740 0.828156188 0.843261220 0.847720883 0.861667845 0.872576399 0.891548036 0.898336578 0.900851834 0.906827747 0.910770896 0.916783842 0.920245549 0.972942593 1.247885609 1.477133224</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="-1.76637717" y3="-1.50707846" z3="2.83598971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.26204751" y3="-2.39904589" z3="2.42050999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.02208098" y3="-0.83839562" z3="1.99143676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.69970936" y3="-1.83423761" z3="3.32524887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87733332" y3="-0.79821448" z3="3.85626215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.12519087" y3="-0.60966932" z3="3.42407391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.72544012" y3="-1.4751504" z3="4.71579202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.45097662" y3="0.52640975" z3="4.37092844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.45945579" y3="1.26494686" z3="3.54365572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.76475197" y3="0.93292982" z3="5.13631492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.86499145" y3="0.42664959" z3="4.96165166">
                           <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="a13" x3="-3.13196195" y3="1.38863742" z3="5.43820533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.02397972" y3="-0.6996773" z3="5.98788597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.58745139" y3="-1.51393057" z3="8.34388323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63895557" y3="-1.82287197" z3="8.52122517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23438532" y3="-1.10490598" z3="9.31238074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.81905713" y3="-2.82140954" z3="8.04545054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.01446693" y3="-3.09592157" z3="6.9937729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.28979592" y3="-3.61668915" z3="8.65637638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.31039638" y3="-2.88387571" z3="8.35068714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.0622491" y3="-3.94532184" z3="8.54522389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.10123447" y3="-2.35189175" z3="9.30196901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.66978708" y3="-2.39505146" z3="7.27461534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.34674449" y3="-2.7958934" z3="6.2954276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.66111488" y3="-2.84669845" z3="7.47755017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83814704" y3="-0.88319804" z3="7.17277725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.1952247" y3="-0.46105813" z3="8.1310899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.12014455" y3="-0.4001979" z3="6.92899673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.56914606" y3="-1.76704894" z3="5.63034348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59774366" y3="-0.41865193" z3="7.30708114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94757273" y3="0.44639013" z3="7.45622073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.14331042" y3="2.16226873" z3="7.61320061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.30628977" y3="2.85368611" z3="7.79170852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.03580469" y3="2.52317051" z3="8.1545961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.36501759" y3="2.19572982" z3="6.53127898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.75822712" y3="0.74449453" z3="8.03537329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.63869767" y3="0.70657111" z3="9.13696708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.58679239" y3="0.04973707" z3="7.7948705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.46692996" y3="0.23656839" z3="7.37390702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.52253977" y3="0.39313737" z3="6.28192016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.36038349" y3="-0.84908951" z3="7.53585238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24702593" y3="0.97300783" z3="7.91424285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96875115" y3="2.1196204" z3="7.54025974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.98380301" y3="0.64762761" z3="8.95635908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7664,-1.5071,2.836;-1.262,-2.399,2.4205;-2.0221,-.8384,1.9914;-2.6997,-1.8342,3.3252;-.8773,-.7982,3.8563;.1252,-.6097,3.4241;-.7254,-1.4752,4.7158;-1.451,.5264,4.3709;-1.4595,1.2649,3.5437;-.7648,.9329,5.1363;-2.865,.4266,4.9617;-3.5944,.2299,4.1561;-3.132,1.3886,5.4382;-3.024,-.6997,5.9879;-2.5875,-1.5139,8.3439;-3.639,-1.8229,8.5212;-2.2344,-1.1049,9.3124;-1.8191,-2.8214,8.0455;-2.0145,-3.0959,6.9938;-2.2898,-3.6167,8.6564;-.3104,-2.8839,8.3507;-.0622,-3.9453,8.5452;-.1012,-2.3519,9.302;.6698,-2.3951,7.2746;.3467,-2.7959,6.2954;1.6611,-2.8467,7.4776;.8381,-.8832,7.1728;1.1952,-.4611,8.1311;1.5695,-.6158,6.3883;-.1201,-.4002,6.929;-3.5691,-1.767,5.6303;-2.5977,-.4187,7.3071;-1.9476,.4464,7.4562;-7.1433,2.1623,7.6132;-6.3063,2.8537,7.7917;-8.0358,2.5232,8.1546;-7.365,2.1957,6.5313;-6.7582,.7445,8.0354;-6.6387,.7066,9.137;-7.5868,.0497,7.7949;-5.4669,.2366,7.3739;-5.5225,.3931,6.2819;-5.3604,-.8491,7.5359;-4.247,.973,7.9142;-3.9688,2.1196,7.5403;-3.9838,.6476,8.9564;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718452625791</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">0.001756329660 0.000440308714 0.024765372349 0.008514978692</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="132">-0.006060719 -0.000401760 0.000152469 0.000196254 0.000343923 0.000474327 0.000649494 0.000869060 0.001244412 0.001710498 0.002186191 0.002785705 0.002854187 0.003612508 0.004350945 0.005344628 0.005806884 0.006199271 0.007428222 0.008652941 0.009676252 0.010118079 0.011965446 0.013010052 0.015236566 0.017889514 0.022338060 0.023494831 0.031417963 0.032505822 0.032696671 0.033395768 0.034599084 0.035446970 0.041305837 0.045239006 0.047550317 0.047746817 0.048135075 0.050534272 0.051470932 0.051809743 0.052529846 0.052982051 0.054061777 0.057341849 0.057772206 0.059068679 0.060552734 0.061320521 0.065130034 0.067911526 0.070643658 0.074189098 0.075860992 0.076703077 0.076884694 0.079737834 0.082887475 0.086774370 0.095178107 0.096542097 0.098366471 0.102242759 0.104332213 0.110464089 0.113715083 0.114970065 0.115863160 0.122875317 0.131144190 0.137578171 0.137836045 0.144877793 0.151358283 0.153726056 0.162559297 0.163495191 0.166243301 0.173175741 0.174927615 0.175331628 0.187049507 0.203447730 0.208204223 0.214149406 0.218449166 0.232396521 0.253798263 0.262256038 0.313372671 0.321687677 0.353513400 0.383872125 0.407661977 0.452115179 0.497080295 0.509091294 0.551743366 0.593888469 0.609052990 0.638088173 0.686588310 0.712638324 0.733219380 0.745946592 0.754673582 0.759909219 0.771426162 0.775768784 0.783271115 0.783407675 0.787679741 0.808089278 0.808974734 0.815237641 0.818857949 0.828157089 0.843470455 0.847750756 0.861683170 0.872579453 0.891551831 0.898411685 0.900856758 0.906856822 0.910773472 0.916784539 0.920298890 0.973122749 1.248246567 1.477146631</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="-1.77043759" y3="-1.50140675" z3="2.83036325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.27094095" y3="-2.39397395" z3="2.41026035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.02719119" y3="-0.82930984" z3="1.98883432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.70289629" y3="-1.82669082" z3="3.32252141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87488062" y3="-0.79875858" z3="3.84932957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.12691485" y3="-0.6131868" z3="3.41421863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.72307517" y3="-1.47861001" z3="4.70646826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.44150001" y3="0.52677636" z3="4.36930228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.44981297" y3="1.26749465" z3="3.54400412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.75122729" y3="0.92855413" z3="5.13354974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.85377803" y3="0.43074235" z3="4.96410143">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.11794674" y3="1.3933838" z3="5.44013863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.0131554" y3="-0.69513512" z3="5.99102659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.58460261" y3="-1.49983122" z3="8.35403665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63761325" y3="-1.8001095" z3="8.54103308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22322272" y3="-1.08592316" z3="9.31759753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.82712065" y3="-2.8141284" z3="8.05887217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.03107683" y3="-3.09192774" z3="7.00970617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.29895154" y3="-3.6030546" z3="8.67704803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.31748848" y3="-2.88292126" z3="8.35486188">
                           <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="a23" x3="-0.10040084" y3="-2.35042238" z3="9.30375018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.65788264" y3="-2.39994728" z3="7.27172777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.32482035" y3="-2.79824044" z3="6.29490078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.64774006" y3="-2.85799703" z3="7.46701976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83541076" y3="-0.8891653" z3="7.16922927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.20419672" y3="-0.4699401" z3="8.12446066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.56135208" y3="-0.62629596" z3="6.37809791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.12176334" y3="-0.39971199" z3="6.93422085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5567557" y3="-1.76357902" z3="5.63262576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59204203" y3="-0.411388" z3="7.31002782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94701968" y3="0.45976743" z3="7.46085181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.14476751" y3="2.14982799" z3="7.61595325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.31236681" y3="2.84936612" z3="7.80521935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.04424169" y3="2.49840514" z3="8.16002447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.36352585" y3="2.19084096" z3="6.53316139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.75444388" y3="0.73106495" z3="8.0293669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.63168916" y3="0.68839737" z3="9.12952551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.58129209" y3="0.03681737" z3="7.78885203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.46334773" y3="0.23036575" z3="7.36557793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.52047424" y3="0.38855832" z3="6.27466779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.35133519" y3="-0.8545479" z3="7.52554494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24868248" y3="0.97474028" z3="7.90869743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.97432413" y3="2.12064779" z3="7.53453468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.98756663" y3="0.64990808" z3="8.95249586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7704,-1.5014,2.8304;-1.2709,-2.394,2.4103;-2.0272,-.8293,1.9888;-2.7029,-1.8267,3.3225;-.8749,-.7988,3.8493;.1269,-.6132,3.4142;-.7231,-1.4786,4.7065;-1.4415,.5268,4.3693;-1.4498,1.2675,3.544;-.7512,.9286,5.1335;-2.8538,.4307,4.9641;-3.5859,.2359,4.1604;-3.1179,1.3934,5.4401;-3.0132,-.6951,5.991;-2.5846,-1.4998,8.354;-3.6376,-1.8001,8.541;-2.2232,-1.0859,9.3176;-1.8271,-2.8141,8.0589;-2.0311,-3.0919,7.0097;-2.299,-3.6031,8.677;-.3175,-2.8829,8.3549;-.0734,-3.9449,8.5497;-.1004,-2.3504,9.3038;.6579,-2.3999,7.2717;.3248,-2.7982,6.2949;1.6477,-2.858,7.467;.8354,-.8892,7.1692;1.2042,-.4699,8.1245;1.5614,-.6263,6.3781;-.1218,-.3997,6.9342;-3.5568,-1.7636,5.6326;-2.592,-.4114,7.31;-1.947,.4598,7.4609;-7.1448,2.1498,7.616;-6.3124,2.8494,7.8052;-8.0442,2.4984,8.16;-7.3635,2.1908,6.5332;-6.7544,.7311,8.0294;-6.6317,.6884,9.1295;-7.5813,.0368,7.7889;-5.4633,.2304,7.3656;-5.5205,.3886,6.2747;-5.3513,-.8545,7.5255;-4.2487,.9747,7.9087;-3.9743,2.1206,7.5345;-3.9876,.6499,8.9525;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718482007471</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">0.002850701103 0.000503842605 0.025699070913 0.008513458889</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="132">-0.006098759 -0.000510482 0.000153996 0.000204354 0.000372707 0.000487741 0.000651956 0.000869704 0.001244781 0.001721072 0.002187837 0.002785200 0.002868313 0.003615669 0.004363915 0.005356887 0.005863285 0.006218430 0.007460919 0.008771746 0.009681877 0.010134305 0.011985037 0.013008639 0.015473127 0.017996643 0.022363333 0.023505098 0.031431488 0.032506642 0.032697096 0.033407369 0.034738275 0.035446099 0.041305821 0.045239164 0.047554646 0.047793510 0.048140495 0.050544662 0.051470661 0.051811112 0.052535476 0.052980495 0.054061031 0.057345518 0.057772606 0.059093509 0.060552620 0.061322820 0.065129572 0.067914685 0.070679291 0.074188475 0.075864802 0.076714791 0.076890184 0.079737047 0.082884369 0.086774252 0.095183178 0.096545360 0.098367456 0.102259870 0.104338939 0.110469867 0.113767366 0.114970422 0.115862970 0.122875303 0.131145413 0.137587263 0.137835880 0.144878352 0.151358910 0.153793412 0.162560862 0.163499522 0.166242212 0.173190782 0.174933086 0.175430041 0.187048368 0.203444737 0.208198606 0.214151422 0.218444807 0.232424115 0.253787591 0.262256360 0.313375073 0.321687870 0.353514376 0.383965581 0.407758259 0.452124254 0.497212905 0.509356762 0.551743436 0.593890997 0.609094642 0.638087976 0.686589123 0.712643452 0.733218441 0.745948537 0.754676973 0.759910109 0.771426964 0.775949418 0.783294293 0.783412057 0.787683326 0.808118364 0.808982958 0.815356845 0.818872137 0.828158191 0.843531322 0.847805024 0.861699762 0.872586909 0.891577516 0.898415459 0.900890506 0.906906195 0.910778918 0.916788397 0.920440931 0.973542508 1.248808498 1.477164749</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="-1.77303369" y3="-1.49789682" z3="2.8248463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.27687611" y3="-2.38988301" z3="2.39993029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.03177774" y3="-0.8226191" z3="1.98643511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.70402481" y3="-1.82299249" z3="3.31962916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87251299" y3="-0.8001648" z3="3.84260128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.12818273" y3="-0.61602286" z3="3.40448977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.71947509" y3="-1.48236775" z3="4.69770351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.43386575" y3="0.52572411" z3="4.36705247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.44242211" y3="1.26789245" z3="3.54301165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.74025848" y3="0.9242305" z3="5.12984523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.84495792" y3="0.43359906" z3="4.96560307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.57911641" y3="0.23941612" z3="4.163747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.10538156" y3="1.39776825" z3="5.44139646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00548858" y3="-0.69015905" z3="5.99453512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.58288942" y3="-1.48795616" z3="8.36216301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63540114" y3="-1.78426558" z3="8.55101468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21915057" y3="-1.07332695" z3="9.32353643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.83177095" y3="-2.80664456" z3="8.07290016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.04302888" y3="-3.09276332" z3="7.02744518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.3031355" y3="-3.58806771" z3="8.70136156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.32050305" y3="-2.88166094" z3="8.3595185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.08070896" y3="-3.94464528" z3="8.55546573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.09414946" y3="-2.34780769" z3="9.30576445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.65000334" y3="-2.40668484" z3="7.26842018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.30592423" y3="-2.80283648" z3="6.29448822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.63808309" y3="-2.87200545" z3="7.45582345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83768526" y3="-0.89723895" z3="7.16402944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.21629466" y3="-0.48038572" z3="8.11630709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.55954989" y3="-0.63963397" z3="6.36755867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.11774782" y3="-0.40142272" z3="6.93555994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54467652" y3="-1.76058322" z3="5.63707861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.5893239" y3="-0.40114967" z3="7.31589645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94195165" y3="0.46460415" z3="7.46292737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.15463667" y3="2.14111177" z3="7.62489888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.32693834" y3="2.841057" z3="7.82275745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.05640476" y3="2.48077685" z3="8.16742125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.36806107" y3="2.1924398" z3="6.54095319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.75795307" y3="0.71918456" z3="8.02366946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.6452342" y3="0.6626983" z3="9.12660004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.57885472" y3="0.01883548" z3="7.76504377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.4586936" y3="0.2340191" z3="7.35969791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.51433983" y3="0.39938783" z3="6.26874182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.34057273" y3="-0.8520062" z3="7.51230257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24775139" y3="0.98059107" z3="7.90607877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.97633099" y3="2.12884253" z3="7.53054978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.9902916" y3="0.6614686" z3="8.95108782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.773,-1.4979,2.8248;-1.2769,-2.3899,2.3999;-2.0318,-.8226,1.9864;-2.704,-1.823,3.3196;-.8725,-.8002,3.8426;.1282,-.616,3.4045;-.7195,-1.4824,4.6977;-1.4339,.5257,4.3671;-1.4424,1.2679,3.543;-.7403,.9242,5.1298;-2.845,.4336,4.9656;-3.5791,.2394,4.1637;-3.1054,1.3978,5.4414;-3.0055,-.6902,5.9945;-2.5829,-1.488,8.3622;-3.6354,-1.7843,8.551;-2.2192,-1.0733,9.3235;-1.8318,-2.8066,8.0729;-2.043,-3.0928,7.0274;-2.3031,-3.5881,8.7014;-.3205,-2.8817,8.3595;-.0807,-3.9446,8.5555;-.0941,-2.3478,9.3058;.65,-2.4067,7.2684;.3059,-2.8028,6.2945;1.6381,-2.872,7.4558;.8377,-.8972,7.164;1.2163,-.4804,8.1163;1.5595,-.6396,6.3676;-.1177,-.4014,6.9356;-3.5447,-1.7606,5.6371;-2.5893,-.4011,7.3159;-1.942,.4646,7.4629;-7.1546,2.1411,7.6249;-6.3269,2.8411,7.8228;-8.0564,2.4808,8.1674;-7.3681,2.1924,6.541;-6.758,.7192,8.0237;-6.6452,.6627,9.1266;-7.5789,.0188,7.765;-5.4587,.234,7.3597;-5.5143,.3994,6.2687;-5.3406,-.852,7.5123;-4.2478,.9806,7.9061;-3.9763,2.1288,7.5305;-3.9903,.6615,8.9511;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718494418996</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">0.003497278728 0.000650234478 0.022849029885 0.008511492324</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="132">-0.006821720 -0.000842082 0.000154116 0.000254892 0.000371538 0.000559162 0.000664945 0.000881958 0.001244806 0.001728159 0.002194158 0.002805761 0.002898519 0.003617568 0.004416451 0.005407585 0.005934220 0.006352820 0.007499517 0.009006988 0.009718105 0.010331748 0.012036006 0.013009011 0.015772094 0.018233651 0.022399151 0.023543832 0.031449395 0.032510489 0.032698934 0.033421293 0.034985689 0.035456837 0.041306034 0.045239784 0.047554287 0.047821563 0.048149475 0.050568216 0.051470553 0.051813907 0.052542806 0.052989965 0.054062925 0.057346368 0.057772597 0.059197435 0.060573437 0.061326098 0.065131377 0.067918661 0.070734038 0.074187328 0.075868012 0.076720532 0.076893563 0.079736451 0.082921225 0.086774620 0.095194908 0.096559221 0.098367295 0.102295179 0.104357639 0.110484936 0.113845616 0.114972277 0.115862610 0.122875287 0.131150019 0.137585123 0.137835383 0.144892763 0.151364846 0.153873735 0.162582665 0.163509942 0.166243107 0.173193786 0.174969012 0.175628265 0.187054563 0.203519662 0.208234488 0.214158989 0.218447340 0.232421321 0.253912792 0.262258966 0.313432956 0.321691507 0.353517014 0.383961564 0.407822071 0.452133048 0.497413293 0.509637186 0.551747278 0.593892019 0.609120292 0.638112734 0.686589428 0.712646662 0.733220525 0.745971599 0.754676780 0.759910346 0.771426940 0.776114686 0.783338358 0.783420451 0.787684281 0.808165307 0.808996323 0.815518376 0.818936863 0.828163349 0.843590019 0.847887927 0.861726274 0.872598819 0.891581052 0.898425553 0.900936022 0.906940745 0.910784128 0.916805824 0.920794478 0.974354851 1.249382958 1.477190449</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="-1.77384755" y3="-1.49089704" z3="2.82045364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.28061447" y3="-2.38232053" z3="2.39069971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.03338204" y3="-0.81177009" z3="1.98542691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.70436249" y3="-1.81613219" z3="3.31606061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86927357" y3="-0.79876098" z3="3.83862182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.13094739" y3="-0.61591437" z3="3.39876835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.71600626" y3="-1.48431449" z3="4.69101861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.42585012" y3="0.52729961" z3="4.36835628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.43365657" y3="1.2719894" z3="3.54666092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.72969649" y3="0.92155543" z3="5.131133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.83636469" y3="0.43784811" z3="4.9683469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.57157634" y3="0.24535936" z3="4.1669804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.09567655" y3="1.40147203" z3="5.44511043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.99806612" y3="-0.68516655" z3="5.99731134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.58407301" y3="-1.47326381" z3="8.37283928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63804787" y3="-1.76301979" z3="8.57386371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21030085" y3="-1.05363494" z3="9.32967254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84093955" y3="-2.79684216" z3="8.08368059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.05918276" y3="-3.08552756" z3="7.04062664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.31266649" y3="-3.57321505" z3="8.71716947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.32842185" y3="-2.87886449" z3="8.36231646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.09329234" y3="-3.94269713" z3="8.55975322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.09371219" y3="-2.34356574" z3="9.30579397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.63774769" y3="-2.41172711" z3="7.26408903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.28375367" y3="-2.80554985" z3="6.29281315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.62374492" y3="-2.88413617" z3="7.44448753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83573136" y3="-0.90359562" z3="7.15837003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.22809423" y3="-0.49018817" z3="8.10703987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.55128886" y3="-0.65136311" z3="6.35429931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.11829686" y3="-0.39973497" z3="6.94015621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5309092" y3="-1.75787596" z3="5.63908401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59479931" y3="-0.39004202" z3="7.32214745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94544084" y3="0.47893954" z3="7.46797818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.15263924" y3="2.1278281" z3="7.623293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.32662584" y3="2.83033299" z3="7.82302918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.0563596" y3="2.46242494" z3="8.16791137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.36930738" y3="2.17980104" z3="6.54130506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.75022048" y3="0.70872152" z3="8.02121611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.62430739" y3="0.65638325" z3="9.11902139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.57251233" y3="0.01336105" z3="7.77678197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.4574509" y3="0.22247709" z3="7.35252332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.51754484" y3="0.38881913" z3="6.26270914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.34009871" y3="-0.86261329" z3="7.50461577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24391969" y3="0.97028006" z3="7.89596964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.97855521" y3="2.12075331" z3="7.52054456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99727892" y3="0.65754347" z3="8.94783817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7738,-1.4909,2.8205;-1.2806,-2.3823,2.3907;-2.0334,-.8118,1.9854;-2.7044,-1.8161,3.3161;-.8693,-.7988,3.8386;.1309,-.6159,3.3988;-.716,-1.4843,4.691;-1.4259,.5273,4.3684;-1.4337,1.272,3.5467;-.7297,.9216,5.1311;-2.8364,.4378,4.9683;-3.5716,.2454,4.167;-3.0957,1.4015,5.4451;-2.9981,-.6852,5.9973;-2.5841,-1.4733,8.3728;-3.638,-1.763,8.5739;-2.2103,-1.0536,9.3297;-1.8409,-2.7968,8.0837;-2.0592,-3.0855,7.0406;-2.3127,-3.5732,8.7172;-.3284,-2.8789,8.3623;-.0933,-3.9427,8.5598;-.0937,-2.3436,9.3058;.6377,-2.4117,7.2641;.2838,-2.8055,6.2928;1.6237,-2.8841,7.4445;.8357,-.9036,7.1584;1.2281,-.4902,8.107;1.5513,-.6514,6.3543;-.1183,-.3997,6.9402;-3.5309,-1.7579,5.6391;-2.5948,-.39,7.3221;-1.9454,.4789,7.468;-7.1526,2.1278,7.6233;-6.3266,2.8303,7.823;-8.0564,2.4624,8.1679;-7.3693,2.1798,6.5413;-6.7502,.7087,8.0212;-6.6243,.6564,9.119;-7.5725,.0134,7.7768;-5.4575,.2225,7.3525;-5.5175,.3888,6.2627;-5.3401,-.8626,7.5046;-4.2439,.9703,7.896;-3.9786,2.1208,7.5205;-3.9973,.6575,8.9478;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718508376234</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">0.002364972865 0.000586685599 0.028875508881 0.008512842285</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="132">-0.007853608 -0.000584528 0.000154103 0.000256957 0.000388513 0.000620448 0.000749637 0.000882282 0.001245105 0.001728272 0.002198325 0.002845004 0.002954255 0.003707587 0.004496132 0.005507507 0.005981040 0.006374621 0.007529340 0.009090623 0.009724988 0.010453476 0.012062484 0.013009250 0.015978350 0.018413573 0.022412350 0.023608877 0.031449275 0.032524061 0.032699364 0.033432550 0.035135671 0.035471356 0.041307020 0.045239633 0.047558698 0.047832834 0.048153430 0.050585564 0.051470769 0.051820415 0.052543397 0.053020516 0.054059174 0.057345275 0.057773278 0.059366294 0.060671378 0.061325745 0.065133521 0.067917246 0.070769193 0.074190157 0.075867946 0.076721706 0.076895151 0.079736698 0.083054622 0.086774991 0.095205366 0.096563654 0.098367162 0.102316141 0.104365319 0.110498940 0.113934794 0.114973713 0.115862217 0.122875196 0.131151197 0.137585227 0.137834730 0.144993394 0.151378565 0.153938389 0.162623889 0.163520059 0.166248098 0.173201378 0.174987623 0.176020683 0.187066732 0.203690940 0.208401494 0.214158059 0.218445028 0.232423418 0.254523559 0.262259223 0.313463605 0.321694011 0.353516702 0.383962894 0.407924496 0.452146961 0.497706579 0.510221407 0.551746902 0.593899464 0.609206890 0.638154185 0.686591165 0.712657304 0.733261242 0.745977207 0.754676840 0.759913495 0.771431711 0.776312706 0.783394361 0.783715400 0.787691351 0.808192872 0.809004014 0.815930879 0.818971719 0.828165078 0.843729118 0.847957719 0.861725772 0.872600615 0.891585588 0.898465214 0.901026857 0.906958547 0.910791106 0.916832419 0.921014185 0.974648867 1.249435879 1.477216283</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="-1.77378305" y3="-1.4866465" z3="2.81590294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.28319655" y3="-2.37745483" z3="2.3819069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.0350998" y3="-0.80469381" z3="1.98372309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.70315834" y3="-1.81197322" z3="3.31387238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86511783" y3="-0.79866573" z3="3.83325715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.13439626" y3="-0.61669331" z3="3.39142352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.71149809" y3="-1.48631889" z3="4.68378376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.41812937" y3="0.52704649" z3="4.36704306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.42619965" y3="1.27361327" z3="3.54700766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.71998743" y3="0.91836269" z3="5.12942385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.82741666" y3="0.43822939" z3="4.96945486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.56382157" y3="0.2451967" z3="4.16934757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.08618117" y3="1.40304437" z3="5.44373565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.98893581" y3="-0.68418381" z3="5.99986824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.58279032" y3="-1.46523206" z3="8.37954958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63721239" y3="-1.74932995" z3="8.57980299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.20965684" y3="-1.0427312" z3="9.33395204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.8466508" y3="-2.7938391" z3="8.09927041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.07272018" y3="-3.09008206" z3="7.0597335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.31682478" y3="-3.56301612" z3="8.74360334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.33340647" y3="-2.87514778" z3="8.36824861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.09810894" y3="-3.93716637" z3="8.57168547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.09301108" y3="-2.33383057" z3="9.30625984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.62503475" y3="-2.41525095" z3="7.2598172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.25785585" y3="-2.80664813" z3="6.29223818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.60968032" y3="-2.89434449" z3="7.43002809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83263291" y3="-0.90864247" z3="7.15143631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.2396965" y3="-0.49779227" z3="8.09504834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.53964407" y3="-0.66166206" z3="6.3380997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.12052313" y3="-0.39848083" z3="6.94500041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52315077" y3="-1.75693247" z3="5.64142105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58486722" y3="-0.38861794" z3="7.32237965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94166688" y3="0.48382709" z3="7.4704589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.15458586" y3="2.1205527" z3="7.63343058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.33090458" y3="2.82247834" z3="7.84120026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.05830163" y3="2.44894488" z3="8.1789693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3665339" y3="2.184403" z3="6.54968082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.75300302" y3="0.69605697" z3="8.016325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.63752792" y3="0.62750774" z3="9.11868976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.57145089" y3="-0.0048982" z3="7.75142267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.45296971" y3="0.223603" z3="7.34636478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.51204861" y3="0.39225602" z3="6.25661943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.32585935" y3="-0.8624225" z3="7.49417299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24751408" y3="0.98151151" z3="7.89405769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98241725" y3="2.12891783" z3="7.51551991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99667757" y3="0.66760184" z3="8.94365082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7738,-1.4866,2.8159;-1.2832,-2.3775,2.3819;-2.0351,-.8047,1.9837;-2.7032,-1.812,3.3139;-.8651,-.7987,3.8333;.1344,-.6167,3.3914;-.7115,-1.4863,4.6838;-1.4181,.527,4.367;-1.4262,1.2736,3.547;-.72,.9184,5.1294;-2.8274,.4382,4.9695;-3.5638,.2452,4.1693;-3.0862,1.403,5.4437;-2.9889,-.6842,5.9999;-2.5828,-1.4652,8.3795;-3.6372,-1.7493,8.5798;-2.2097,-1.0427,9.334;-1.8467,-2.7938,8.0993;-2.0727,-3.0901,7.0597;-2.3168,-3.563,8.7436;-.3334,-2.8751,8.3682;-.0981,-3.9372,8.5717;-.093,-2.3338,9.3063;.625,-2.4153,7.2598;.2579,-2.8066,6.2922;1.6097,-2.8943,7.43;.8326,-.9086,7.1514;1.2397,-.4978,8.095;1.5396,-.6617,6.3381;-.1205,-.3985,6.945;-3.5232,-1.7569,5.6414;-2.5849,-.3886,7.3224;-1.9417,.4838,7.4705;-7.1546,2.1206,7.6334;-6.3309,2.8225,7.8412;-8.0583,2.4489,8.179;-7.3665,2.1844,6.5497;-6.753,.6961,8.0163;-6.6375,.6275,9.1187;-7.5715,-.0049,7.7514;-5.453,.2236,7.3464;-5.512,.3923,6.2566;-5.3259,-.8624,7.4942;-4.2475,.9815,7.8941;-3.9824,2.1289,7.5155;-3.9967,.6676,8.9437;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718516637934</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">0.002960567960 0.000592736967 0.025006830704 0.008516254513</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="132">-0.007861523 -0.000812702 0.000155417 0.000259797 0.000388502 0.000627921 0.000841774 0.000907865 0.001247657 0.001729797 0.002198651 0.002870198 0.003031086 0.003927256 0.004609110 0.005655871 0.006013788 0.006471045 0.007568011 0.009080807 0.009735201 0.010441092 0.012061419 0.013012979 0.016045888 0.018420293 0.022410832 0.023639138 0.031459147 0.032550368 0.032699462 0.033434606 0.035116994 0.035475990 0.041307265 0.045241421 0.047565602 0.047841568 0.048152976 0.050582721 0.051472329 0.051821068 0.052544802 0.053042652 0.054069423 0.057347834 0.057780223 0.059421781 0.060825964 0.061332574 0.065133486 0.067942965 0.070766268 0.074203680 0.075870300 0.076729904 0.076900091 0.079735923 0.083147537 0.086774998 0.095203747 0.096563319 0.098367228 0.102316711 0.104365207 0.110498335 0.113981587 0.114973466 0.115861787 0.122874952 0.131151079 0.137601862 0.137837876 0.145116430 0.151377641 0.153940217 0.162636550 0.163518611 0.166247372 0.173202010 0.174994804 0.176333914 0.187083387 0.203777410 0.208444824 0.214176713 0.218441807 0.232541758 0.254904871 0.262260781 0.313479342 0.321701934 0.353517284 0.383987277 0.407921006 0.452147767 0.497919971 0.510590502 0.551747188 0.593908915 0.609318343 0.638200725 0.686604646 0.712657534 0.733306154 0.745981944 0.754707316 0.759913401 0.771462228 0.776363977 0.783394181 0.784030325 0.787714955 0.808192469 0.809003971 0.816303558 0.818972576 0.828165922 0.844022307 0.847954851 0.861741448 0.872627608 0.891685308 0.898469106 0.901025027 0.906956477 0.910791842 0.916833989 0.921012770 0.974865022 1.249964914 1.477216527</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="-1.77204403" y3="-1.48204975" z3="2.81118624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.28339946" y3="-2.37148256" z3="2.37243095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.03598019" y3="-0.79716808" z3="1.98222765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.69972242" y3="-1.8085488" z3="3.3112138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.85961706" y3="-0.79806643" z3="3.8277076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.1387125" y3="-0.61616905" z3="3.38317612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.70392139" y3="-1.48823298" z3="4.6757967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.40901225" y3="0.52719559" z3="4.36647222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.41715088" y3="1.27571016" z3="3.54822506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.70833803" y3="0.91529103" z3="5.12824762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.81787861" y3="0.44125504" z3="4.97101049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.55537326" y3="0.24894603" z3="4.17171336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.07401744" y3="1.4069679" z3="5.44602926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.98151648" y3="-0.67918687" z3="6.00281564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.58291116" y3="-1.4532779" z3="8.3880264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63806733" y3="-1.73302522" z3="8.59183346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2054718" y3="-1.02942601" z3="9.34061416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85275164" y3="-2.78619988" z3="8.11306834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.08718448" y3="-3.09207216" z3="7.07815365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.32114188" y3="-3.5471441" z3="8.76861017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.33661697" y3="-2.87529538" z3="8.37046967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.1056384" y3="-3.93949993" z3="8.57319105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.08393328" y3="-2.33361982" z3="9.30640986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.61523741" y3="-2.42330952" z3="7.25333693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23497538" y3="-2.81020731" z3="6.2891693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.59712693" y3="-2.91174486" z3="7.41326449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83550206" y3="-0.91831782" z3="7.14507758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.25574299" y3="-0.51293323" z3="8.08492766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.53616841" y3="-0.67609962" z3="6.32533659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.11493177" y3="-0.39931378" z3="6.94871738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5100046" y3="-1.75421458" z3="5.64515812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58575709" y3="-0.37746851" z3="7.32938786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93840217" y3="0.48919228" z3="7.47331724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.16831708" y3="2.10981742" z3="7.63595245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.35228883" y3="2.82010035" z3="7.85136124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.08006607" y3="2.42463323" z3="8.18081183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3784754" y3="2.17636506" z3="6.55363067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.75178954" y3="0.68805797" z3="8.01326581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.63092654" y3="0.6210092" z3="9.11127502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.56626175" y3="-0.01325378" z3="7.75451491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.4510205" y3="0.22378305" z3="7.34212021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.51171395" y3="0.39654027" z3="6.2528218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.32080733" y3="-0.86083498" z3="7.48767516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24665355" y3="0.9823604" z3="7.88861578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98709816" y3="2.13342859" z3="7.50801215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00123171" y3="0.67796556" z3="8.94150861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.772,-1.482,2.8112;-1.2834,-2.3715,2.3724;-2.036,-.7972,1.9822;-2.6997,-1.8085,3.3112;-.8596,-.7981,3.8277;.1387,-.6162,3.3832;-.7039,-1.4882,4.6758;-1.409,.5272,4.3665;-1.4172,1.2757,3.5482;-.7083,.9153,5.1282;-2.8179,.4413,4.971;-3.5554,.2489,4.1717;-3.074,1.407,5.446;-2.9815,-.6792,6.0028;-2.5829,-1.4533,8.388;-3.6381,-1.733,8.5918;-2.2055,-1.0294,9.3406;-1.8528,-2.7862,8.1131;-2.0872,-3.0921,7.0782;-2.3211,-3.5471,8.7686;-.3366,-2.8753,8.3705;-.1056,-3.9395,8.5732;-.0839,-2.3336,9.3064;.6152,-2.4233,7.2533;.235,-2.8102,6.2892;1.5971,-2.9117,7.4133;.8355,-.9183,7.1451;1.2557,-.5129,8.0849;1.5362,-.6761,6.3253;-.1149,-.3993,6.9487;-3.51,-1.7542,5.6452;-2.5858,-.3775,7.3294;-1.9384,.4892,7.4733;-7.1683,2.1098,7.636;-6.3523,2.8201,7.8514;-8.0801,2.4246,8.1808;-7.3785,2.1764,6.5536;-6.7518,.6881,8.0133;-6.6309,.621,9.1113;-7.5663,-.0133,7.7545;-5.451,.2238,7.3421;-5.5117,.3965,6.2528;-5.3208,-.8608,7.4877;-4.2467,.9824,7.8886;-3.9871,2.1334,7.508;-4.0012,.678,8.9415;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718516269043</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">0.004033036307 0.000734394825 0.024363319815 0.008515109184</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="132">-0.008233538 -0.000864962 0.000156855 0.000259904 0.000389743 0.000627813 0.000839578 0.000931153 0.001254896 0.001734022 0.002203411 0.002874932 0.003063421 0.003963332 0.004637870 0.005695993 0.006012177 0.006860845 0.007626201 0.009141010 0.009790053 0.010739117 0.012174273 0.013035868 0.016091178 0.018423837 0.022427308 0.023646001 0.031504571 0.032592898 0.032699913 0.033434946 0.035175221 0.035639949 0.041307287 0.045244343 0.047568378 0.047856561 0.048160363 0.050593101 0.051471740 0.051822483 0.052552488 0.053060268 0.054122004 0.057353963 0.057788772 0.059419433 0.060930075 0.061371687 0.065132443 0.068024152 0.070779873 0.074217421 0.075882598 0.076748505 0.076918770 0.079735273 0.083170273 0.086774722 0.095208318 0.096571660 0.098368012 0.102355497 0.104386789 0.110504150 0.114001495 0.114978211 0.115861951 0.122874739 0.131152501 0.137700207 0.137848521 0.145215554 0.151377505 0.153945296 0.162634136 0.163523743 0.166249311 0.173216902 0.175015263 0.176564335 0.187101048 0.203779827 0.208476318 0.214173819 0.218478287 0.232597551 0.255041391 0.262274045 0.313488486 0.321701140 0.353517363 0.384124253 0.407926819 0.452152782 0.497982367 0.510905754 0.551758668 0.593909875 0.609480244 0.638200384 0.686614331 0.712669143 0.733346508 0.746005270 0.754712434 0.759922862 0.771494821 0.776432041 0.783394148 0.784255423 0.787737201 0.808200521 0.809005601 0.816672439 0.819000971 0.828172361 0.844450785 0.847972431 0.861781999 0.872652383 0.891723824 0.898468192 0.901024492 0.906980218 0.910795584 0.916833778 0.921235637 0.975809912 1.250986403 1.477226827</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="-1.77048359" y3="-1.47575128" z3="2.8081339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.28304485" y3="-2.36395924" z3="2.36557126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.03525654" y3="-0.78778753" z3="1.98206658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.69761351" y3="-1.80361213" z3="3.3081013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.85622141" y3="-0.7957756" z3="3.82558817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.14177182" y3="-0.61396901" z3="3.38048995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.70059618" y3="-1.48881401" z3="4.67127408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.40301479" y3="0.5288947" z3="4.3685051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.41028563" y3="1.2798156" z3="3.55249823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.70145577" y3="0.91361366" z3="5.13102113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.81145428" y3="0.44359438" z3="4.97314739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.548864" y3="0.25095423" z3="4.1739174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.06842004" y3="1.4090041" z3="5.4470551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.97524203" y3="-0.67551295" z3="6.00615831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.58395643" y3="-1.43864237" z3="8.39835752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63987326" y3="-1.7119124" z3="8.61293015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19806858" y3="-1.01002483" z3="9.34616052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.86187437" y3="-2.77572705" z3="8.1230734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.10239105" y3="-3.07994347" z3="7.09019059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.33032313" y3="-3.53317229" z3="8.78024943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.34627366" y3="-2.86995623" z3="8.37428969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.11961119" y3="-3.93298275" z3="8.5836859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.08816184" y3="-2.32318886" z3="9.30417959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.6013174" y3="-2.4287626" z3="7.24915037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.21061206" y3="-2.81444321" z3="6.28926311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.57985152" y3="-2.92462955" z3="7.4024276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83368515" y3="-0.92606182" z3="7.1359397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.27097546" y3="-0.52358759" z3="8.06966294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.52565321" y3="-0.69140541" z3="6.30599472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.11460923" y3="-0.39844978" z3="6.95176884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.49924867" y3="-1.75255693" z3="5.64839333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58846286" y3="-0.36834487" z3="7.33379699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94148746" y3="0.50329141" z3="7.47692299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.16332178" y3="2.09747365" z3="7.63970765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.34679946" y3="2.80470299" z3="7.85433093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.07076918" y3="2.41333257" z3="8.18510244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.37449408" y3="2.16811122" z3="6.55647661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.7480043" y3="0.67552566" z3="8.01240298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.62830742" y3="0.6005782" z3="9.11335478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.5616996" y3="-0.02946602" z3="7.74536858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.44762194" y3="0.21560083" z3="7.33702885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.51227739" y3="0.38821009" z3="6.24826092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.31429463" y3="-0.86983658" z3="7.48045027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24301583" y3="0.97867975" z3="7.88036202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98717593" y3="2.12875827" z3="7.49690641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00375953" y3="0.67859126" z3="8.93817051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7705,-1.4758,2.8081;-1.283,-2.364,2.3656;-2.0353,-.7878,1.9821;-2.6976,-1.8036,3.3081;-.8562,-.7958,3.8256;.1418,-.614,3.3805;-.7006,-1.4888,4.6713;-1.403,.5289,4.3685;-1.4103,1.2798,3.5525;-.7015,.9136,5.131;-2.8115,.4436,4.9731;-3.5489,.251,4.1739;-3.0684,1.409,5.4471;-2.9752,-.6755,6.0062;-2.584,-1.4386,8.3984;-3.6399,-1.7119,8.6129;-2.1981,-1.01,9.3462;-1.8619,-2.7757,8.1231;-2.1024,-3.0799,7.0902;-2.3303,-3.5332,8.7802;-.3463,-2.87,8.3743;-.1196,-3.933,8.5837;-.0882,-2.3232,9.3042;.6013,-2.4288,7.2492;.2106,-2.8144,6.2893;1.5799,-2.9246,7.4024;.8337,-.9261,7.1359;1.271,-.5236,8.0697;1.5257,-.6914,6.306;-.1146,-.3984,6.9518;-3.4992,-1.7526,5.6484;-2.5885,-.3683,7.3338;-1.9415,.5033,7.4769;-7.1633,2.0975,7.6397;-6.3468,2.8047,7.8543;-8.0708,2.4133,8.1851;-7.3745,2.1681,6.5565;-6.748,.6755,8.0124;-6.6283,.6006,9.1134;-7.5617,-.0295,7.7454;-5.4476,.2156,7.337;-5.5123,.3882,6.2483;-5.3143,-.8698,7.4805;-4.243,.9787,7.8804;-3.9872,2.1288,7.4969;-4.0038,.6786,8.9382;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718518478822</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">0.002614523465 0.000613943319 0.038530461506 0.008497031450</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="132">-0.009031833 -0.000506711 0.000157225 0.000267807 0.000393030 0.000627611 0.000860907 0.000934169 0.001263397 0.001762333 0.002264882 0.002880291 0.003088591 0.003967415 0.004636679 0.005701177 0.006013651 0.007006992 0.007661302 0.009224331 0.009798697 0.010906955 0.012275594 0.013051985 0.016162107 0.018419384 0.022445849 0.023649789 0.031560342 0.032643192 0.032703309 0.033435604 0.035194047 0.035901028 0.041307466 0.045247293 0.047568891 0.047885886 0.048167702 0.050616808 0.051474678 0.051823086 0.052560101 0.053099918 0.054149518 0.057356801 0.057787199 0.059421885 0.060996076 0.061434118 0.065131522 0.068076806 0.070781698 0.074220736 0.075886781 0.076758282 0.076949530 0.079734888 0.083167124 0.086774594 0.095209781 0.096574500 0.098371072 0.102383894 0.104403124 0.110515091 0.114030020 0.114981210 0.115861323 0.122874373 0.131152957 0.137786687 0.137925281 0.145269620 0.151388348 0.153973445 0.162646166 0.163527238 0.166255759 0.173265361 0.175135663 0.176766037 0.187128680 0.203777216 0.208489622 0.214174529 0.218475172 0.232619894 0.255042508 0.262286090 0.313487226 0.321706816 0.353529273 0.384369113 0.407965462 0.452165161 0.498033469 0.511281548 0.551768649 0.593927451 0.609763769 0.638242674 0.686615639 0.712771986 0.733347182 0.746052301 0.754712566 0.759960344 0.771514399 0.776593918 0.783394113 0.784490301 0.787826519 0.808201140 0.809011666 0.816990728 0.819028419 0.828176601 0.844801008 0.847975843 0.861784789 0.872657607 0.891725615 0.898482211 0.901028614 0.907057689 0.910804433 0.916838225 0.921455374 0.976297920 1.251558893 1.477238385</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="-1.7660619" y3="-1.47025617" z3="2.80611247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.27912882" y3="-2.35750031" z3="2.3610084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.03340412" y3="-0.78137647" z3="1.9816507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.69183489" y3="-1.79936444" z3="3.30832284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.84974823" y3="-0.79101279" z3="3.82238333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.14736415" y3="-0.60811816" z3="3.37546611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.69236133" y3="-1.4847823" z3="4.66695692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.39646954" y3="0.53230809" z3="4.36809403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.40574717" y3="1.28422699" z3="3.55302629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.69400661" y3="0.91664181" z3="5.13003693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.80385634" y3="0.44490499" z3="4.974868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.54198086" y3="0.25023688" z3="4.1766646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.06200704" y3="1.41084554" z3="5.44720493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.96566552" y3="-0.67387018" z3="6.00891918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.58406166" y3="-1.43184008" z3="8.40442548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.6400416" y3="-1.70172199" z3="8.61267937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.20341633" y3="-1.00228817" z3="9.35183228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.86750745" y3="-2.77405482" z3="8.14179548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.11986735" y3="-3.09450408" z3="7.11434457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.33323709" y3="-3.52003893" z3="8.81877989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.3491149" y3="-2.8681494" z3="8.37820544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.12224581" y3="-3.93034503" z3="8.59156465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.08038308" y3="-2.31640729" z3="9.3034506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58833389" y3="-2.43541964" z3="7.24061304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.18122504" y3="-2.81763874" z3="6.28500399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.56522935" y3="-2.94021954" z3="7.38115101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83202745" y3="-0.93467467" z3="7.12484928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.2803657" y3="-0.53564278" z3="8.05403533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.51793495" y3="-0.70555326" z3="6.28906844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.11323731" y3="-0.3998552" z3="6.94852693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.48779762" y3="-1.75201472" z3="5.65119824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58087079" y3="-0.36523457" z3="7.33613146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93647263" y3="0.50598405" z3="7.48073743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.17051769" y3="2.08930575" z3="7.64201701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.35897732" y3="2.80231796" z3="7.86341598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.08315021" y3="2.39423956" z3="8.18968026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.38049957" y3="2.16439985" z3="6.5596735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.74752891" y3="0.66640036" z3="8.00782721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.62441988" y3="0.59114814" z3="9.10586847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.5587039" y3="-0.03735732" z3="7.74485951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.44487702" y3="0.21522519" z3="7.33160146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.50804201" y3="0.39051055" z3="6.24269055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.30511824" y3="-0.86955576" z3="7.47299793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24580907" y3="0.98617302" z3="7.87893376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.99239807" y3="2.13619045" z3="7.49372228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00588152" y3="0.68819386" z3="8.9354927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7661,-1.4703,2.8061;-1.2791,-2.3575,2.361;-2.0334,-.7814,1.9817;-2.6918,-1.7994,3.3083;-.8497,-.791,3.8224;.1474,-.6081,3.3755;-.6924,-1.4848,4.667;-1.3965,.5323,4.3681;-1.4057,1.2842,3.553;-.694,.9166,5.13;-2.8039,.4449,4.9749;-3.542,.2502,4.1767;-3.062,1.4108,5.4472;-2.9657,-.6739,6.0089;-2.5841,-1.4318,8.4044;-3.64,-1.7017,8.6127;-2.2034,-1.0023,9.3518;-1.8675,-2.7741,8.1418;-2.1199,-3.0945,7.1143;-2.3332,-3.52,8.8188;-.3491,-2.8681,8.3782;-.1222,-3.9303,8.5916;-.0804,-2.3164,9.3035;.5883,-2.4354,7.2406;.1812,-2.8176,6.285;1.5652,-2.9402,7.3812;.832,-.9347,7.1248;1.2804,-.5356,8.054;1.5179,-.7056,6.2891;-.1132,-.3999,6.9485;-3.4878,-1.752,5.6512;-2.5809,-.3652,7.3361;-1.9365,.506,7.4807;-7.1705,2.0893,7.642;-6.359,2.8023,7.8634;-8.0832,2.3942,8.1897;-7.3805,2.1644,6.5597;-6.7475,.6664,8.0078;-6.6244,.5911,9.1059;-7.5587,-.0374,7.7449;-5.4449,.2152,7.3316;-5.508,.3905,6.2427;-5.3051,-.8696,7.473;-4.2458,.9862,7.8789;-3.9924,2.1362,7.4937;-4.0059,.6882,8.9355;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718508201576</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">0.001936242925 0.000547351285 0.027021400915 0.008522079753</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="132">-0.009204043 -0.000704341 0.000157148 0.000267292 0.000389459 0.000631738 0.000905869 0.000945516 0.001272863 0.001773707 0.002438975 0.002925150 0.003124560 0.004094939 0.004656192 0.005708287 0.006012624 0.007077281 0.007671870 0.009357019 0.009798038 0.010890096 0.012277321 0.013052296 0.016232933 0.018472885 0.022462702 0.023652424 0.031616655 0.032668472 0.032734638 0.033438988 0.035192251 0.035960688 0.041308106 0.045246796 0.047594953 0.047907987 0.048166746 0.050627116 0.051493558 0.051828254 0.052562850 0.053171817 0.054199597 0.057360547 0.057795399 0.059422619 0.061026679 0.061483058 0.065133322 0.068092936 0.070789021 0.074222060 0.075885619 0.076756838 0.076944403 0.079735383 0.083175203 0.086774436 0.095213957 0.096573876 0.098373462 0.102380626 0.104403402 0.110518744 0.114058715 0.114982468 0.115861496 0.122875449 0.131153377 0.137801650 0.137969173 0.145291399 0.151395562 0.154007502 0.162679257 0.163528437 0.166257049 0.173332637 0.175453692 0.176868980 0.187192494 0.203775598 0.208579209 0.214182474 0.218470002 0.232655032 0.255036049 0.262330145 0.313487137 0.321721926 0.353544772 0.384434005 0.408024320 0.452170898 0.498034028 0.511612059 0.551793076 0.594056498 0.609994515 0.638551593 0.686653958 0.712893640 0.733352028 0.746243837 0.754781949 0.760038363 0.771514382 0.776791663 0.783394116 0.784660225 0.787890646 0.808205443 0.809078716 0.817124728 0.819065631 0.828176795 0.844878730 0.848009315 0.861790744 0.872687804 0.891849997 0.898536656 0.901029196 0.907154017 0.910804292 0.916837626 0.921522666 0.976292831 1.251561792 1.477238371</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="-1.76035731" y3="-1.46445316" z3="2.80343952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.272152" y3="-2.34894726" z3="2.35458609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.03193536" y3="-0.77396583" z3="1.98159507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.68371699" y3="-1.79746224" z3="3.3069564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.84323949" y3="-0.7859284" z3="3.81918756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.15217022" y3="-0.59967597" z3="3.37010249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.6817079" y3="-1.48171123" z3="4.66134382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.39112057" y3="0.53502533" z3="4.3694232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.4024889" y3="1.28897348" z3="3.55623917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.6879033" y3="0.91847289" z3="5.13113681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79798933" y3="0.44566647" z3="4.97708241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.53580898" y3="0.24952196" z3="4.17909138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.05714194" y3="1.41168661" z3="5.449193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.96022499" y3="-0.6714278" z3="6.01281864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.58244863" y3="-1.41898789" z3="8.41555736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.64054811" y3="-1.68103535" z3="8.63970077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18660971" y3="-0.98400818" z3="9.35776606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.87386466" y3="-2.76490124" z3="8.15084882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.128272" y3="-3.08048196" z3="7.12593473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.33829071" y3="-3.50931198" z3="8.82373706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.3552899" y3="-2.86810715" z3="8.38210381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.13343323" y3="-3.93100666" z3="8.5996945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.07823706" y3="-2.31275322" z3="9.30211213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.57691852" y3="-2.44634423" z3="7.23681112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.16171727" y3="-2.82951773" z3="6.28692023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.55025629" y3="-2.95613287" z3="7.37261631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83036349" y3="-0.94803282" z3="7.11287683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.29960671" y3="-0.55020299" z3="8.03389501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.5035664" y3="-0.72703353" z3="6.26320744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.11457457" y3="-0.4059298" z3="6.95221498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47714984" y3="-1.75202553" z3="5.65611024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58300099" y3="-0.35616143" z3="7.34258191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93657777" y3="0.51376825" z3="7.48269377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.17775727" y3="2.07994107" z3="7.64369537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.37030192" y3="2.79627609" z3="7.86689194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.09239007" y3="2.37998831" z3="8.18903913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.38643165" y3="2.15565895" z3="6.56111942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.74744376" y3="0.65933472" z3="8.00677471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.62830919" y3="0.57966169" z3="9.10652318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.55449884" y3="-0.0513074" z3="7.73525589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.4421954" y3="0.21422747" z3="7.3311571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.50867043" y3="0.38734131" z3="6.24282118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.29953866" y3="-0.86913519" z3="7.47413877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24427917" y3="0.98659818" z3="7.87350135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.99548898" y3="2.13725798" z3="7.48366186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00717814" y3="0.69704451" z3="8.9337297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7604,-1.4645,2.8034;-1.2722,-2.3489,2.3546;-2.0319,-.774,1.9816;-2.6837,-1.7975,3.307;-.8432,-.7859,3.8192;.1522,-.5997,3.3701;-.6817,-1.4817,4.6613;-1.3911,.535,4.3694;-1.4025,1.289,3.5562;-.6879,.9185,5.1311;-2.798,.4457,4.9771;-3.5358,.2495,4.1791;-3.0571,1.4117,5.4492;-2.9602,-.6714,6.0128;-2.5824,-1.419,8.4156;-3.6405,-1.681,8.6397;-2.1866,-.984,9.3578;-1.8739,-2.7649,8.1508;-2.1283,-3.0805,7.1259;-2.3383,-3.5093,8.8237;-.3553,-2.8681,8.3821;-.1334,-3.931,8.5997;-.0782,-2.3128,9.3021;.5769,-2.4463,7.2368;.1617,-2.8295,6.2869;1.5503,-2.9561,7.3726;.8304,-.948,7.1129;1.2996,-.5502,8.0339;1.5036,-.727,6.2632;-.1146,-.4059,6.9522;-3.4771,-1.752,5.6561;-2.583,-.3562,7.3426;-1.9366,.5138,7.4827;-7.1778,2.0799,7.6437;-6.3703,2.7963,7.8669;-8.0924,2.38,8.189;-7.3864,2.1557,6.5611;-6.7474,.6593,8.0068;-6.6283,.5797,9.1065;-7.5545,-.0513,7.7353;-5.4422,.2142,7.3312;-5.5087,.3873,6.2428;-5.2995,-.8691,7.4741;-4.2443,.9866,7.8735;-3.9955,2.1373,7.4837;-4.0072,.697,8.9337;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718489521968</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">0.003192488167 0.000652665892 0.031854378329 0.008516598498</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="132">-0.009194353 -0.001041317 0.000158044 0.000267539 0.000393869 0.000628898 0.000894735 0.000940601 0.001270476 0.001773495 0.002504058 0.003027982 0.003188234 0.004188604 0.004663873 0.005747497 0.006041899 0.007094502 0.007676625 0.009598102 0.009797911 0.011014103 0.012287712 0.013130681 0.016247817 0.018612483 0.022490920 0.023651201 0.031706630 0.032671360 0.032803696 0.033443740 0.035207122 0.035954079 0.041308041 0.045247039 0.047675283 0.047912141 0.048172818 0.050637611 0.051522444 0.051827022 0.052566659 0.053273156 0.054219625 0.057374950 0.057878097 0.059428221 0.061048007 0.061504382 0.065140611 0.068090554 0.070826334 0.074227178 0.075891040 0.076756892 0.076948482 0.079735295 0.083186641 0.086780224 0.095234075 0.096613861 0.098375293 0.102390866 0.104406219 0.110521509 0.114079980 0.114982125 0.115860506 0.122874954 0.131153695 0.137800580 0.137968047 0.145308640 0.151413454 0.154051648 0.162698458 0.163532820 0.166256754 0.173388173 0.175911976 0.176898138 0.187270454 0.203773501 0.208655825 0.214186431 0.218556646 0.232723618 0.255033529 0.262327548 0.313564490 0.321733419 0.353569089 0.384442570 0.408266919 0.452215858 0.498043044 0.511815097 0.551815939 0.594433144 0.610177817 0.639405736 0.686797424 0.712930510 0.733390335 0.746424202 0.754858787 0.760227326 0.771526053 0.776875511 0.783396949 0.784747544 0.788115054 0.808225766 0.809280762 0.817180471 0.819065094 0.828176867 0.844880393 0.848026551 0.861808710 0.872712980 0.892011706 0.898660955 0.901028815 0.907169418 0.910804888 0.916840752 0.921523455 0.976470613 1.251632757 1.477238813</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="-1.75717057" y3="-1.45679531" z3="2.80112961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.26794608" y3="-2.33886565" z3="2.34817293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.0318741" y3="-0.76402662" z3="1.98233261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.67891959" y3="-1.79345974" z3="3.30523605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.83935175" y3="-0.77976376" z3="3.81739596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.15543385" y3="-0.59157273" z3="3.36761684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.67631862" y3="-1.47795106" z3="4.6571232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.38733887" y3="0.53992935" z3="4.37143278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.39955613" y3="1.29586894" z3="3.56016958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.68376314" y3="0.92197391" z3="5.13358516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79363353" y3="0.44888259" z3="4.98002503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.53154956" y3="0.249592" z3="4.18278912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.05524595" y3="1.41500998" z3="5.45004157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.95276564" y3="-0.66642119" z3="6.01804549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.57884736" y3="-1.4038533" z3="8.42463658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63445091" y3="-1.66264208" z3="8.64817054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18469034" y3="-0.96955032" z3="9.36393888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.87968997" y3="-2.75598912" z3="8.16561287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.1493557" y3="-3.08251222" z3="7.14420998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.34658278" y3="-3.48937779" z3="8.85559143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.35979202" y3="-2.86673337" z3="8.38423292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.14349636" y3="-3.92976457" z3="8.60607559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.07293151" y3="-2.30838492" z3="9.29964695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.56642329" y3="-2.45684873" z3="7.22978241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.13696191" y3="-2.83838088" z3="6.28404372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.53708428" y3="-2.9764136" z3="7.35729077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.82985159" y3="-0.9606212" z3="7.10074304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.29842158" y3="-0.56398609" z3="8.01800144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.50276579" y3="-0.74435372" z3="6.25310321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.10931613" y3="-0.41399181" z3="6.93763049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46564428" y3="-1.74933671" z3="5.66254617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.57952889" y3="-0.34603552" z3="7.34729717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93621932" y3="0.52842773" z3="7.48625467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.17833193" y3="2.06716407" z3="7.64113726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.37226872" y3="2.7841282" z3="7.86501355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.09255172" y3="2.36566573" z3="8.18641571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.38666597" y3="2.1436777" z3="6.55811012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.74563491" y3="0.64786779" z3="8.0046317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.62274814" y3="0.56997547" z3="9.10306766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.55152675" y3="-0.06156674" z3="7.73832502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.44019421" y3="0.20723611" z3="7.32762493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.50647758" y3="0.38178015" z3="6.23864435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.29208093" y3="-0.87690501" z3="7.4687766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24491958" y3="0.98833706" z3="7.87063618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.0008066" y3="2.13899956" z3="7.47881569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.01072495" y3="0.70204363" z3="8.93278468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7572,-1.4568,2.8011;-1.2679,-2.3389,2.3482;-2.0319,-.764,1.9823;-2.6789,-1.7935,3.3052;-.8394,-.7798,3.8174;.1554,-.5916,3.3676;-.6763,-1.478,4.6571;-1.3873,.5399,4.3714;-1.3996,1.2959,3.5602;-.6838,.922,5.1336;-2.7936,.4489,4.98;-3.5315,.2496,4.1828;-3.0552,1.415,5.45;-2.9528,-.6664,6.018;-2.5788,-1.4039,8.4246;-3.6345,-1.6626,8.6482;-2.1847,-.9696,9.3639;-1.8797,-2.756,8.1656;-2.1494,-3.0825,7.1442;-2.3466,-3.4894,8.8556;-.3598,-2.8667,8.3842;-.1435,-3.9298,8.6061;-.0729,-2.3084,9.2996;.5664,-2.4568,7.2298;.137,-2.8384,6.284;1.5371,-2.9764,7.3573;.8299,-.9606,7.1007;1.2984,-.564,8.018;1.5028,-.7444,6.2531;-.1093,-.414,6.9376;-3.4656,-1.7493,5.6625;-2.5795,-.346,7.3473;-1.9362,.5284,7.4863;-7.1783,2.0672,7.6411;-6.3723,2.7841,7.865;-8.0926,2.3657,8.1864;-7.3867,2.1437,6.5581;-6.7456,.6479,8.0046;-6.6227,.57,9.1031;-7.5515,-.0616,7.7383;-5.4402,.2072,7.3276;-5.5065,.3818,6.2386;-5.2921,-.8769,7.4688;-4.2449,.9883,7.8706;-4.0008,2.139,7.4788;-4.0107,.702,8.9328;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718464651307</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">0.003345083545 0.000705243877 0.042970020166 0.008511050230</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="132">-0.009227734 -0.001632889 0.000157932 0.000335614 0.000394077 0.000700087 0.000906097 0.000996866 0.001324432 0.001812507 0.002508297 0.003128302 0.003468233 0.004214012 0.004663249 0.005756476 0.006048431 0.007098134 0.007682770 0.009778870 0.009894324 0.011243681 0.012291949 0.013258754 0.016250721 0.018708133 0.022511869 0.023656249 0.031837590 0.032675198 0.032907571 0.033448322 0.035213385 0.035991801 0.041308231 0.045249969 0.047805990 0.047911530 0.048204541 0.050639587 0.051532879 0.051827012 0.052569483 0.053343068 0.054279122 0.057392230 0.058000914 0.059448398 0.061072755 0.061545016 0.065150539 0.068090340 0.070852511 0.074232698 0.075906126 0.076756314 0.076958022 0.079741520 0.083183642 0.086798025 0.095272374 0.096745704 0.098377582 0.102392761 0.104409394 0.110527466 0.114091530 0.114982159 0.115862755 0.122874570 0.131155174 0.137829098 0.137976117 0.145317171 0.151415544 0.154082237 0.162705618 0.163534779 0.166256612 0.173400911 0.176261352 0.176901144 0.187580191 0.203800284 0.208681003 0.214250314 0.218696654 0.232746284 0.255070881 0.262332150 0.313927920 0.321740311 0.353657747 0.384443427 0.409042064 0.452375931 0.498074278 0.511860521 0.551817432 0.595120428 0.610265632 0.640509962 0.686909296 0.712930595 0.733391919 0.746550768 0.754872342 0.760539845 0.771531927 0.776885706 0.783425851 0.784764642 0.788646547 0.808236522 0.809646188 0.817181838 0.819066462 0.828177658 0.844951646 0.848033711 0.861839469 0.872717946 0.892052770 0.898722142 0.901028127 0.907169930 0.910806970 0.916839760 0.921543509 0.976671789 1.251728401 1.477242871</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="-1.75310547" y3="-1.45114904" z3="2.80198276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.26289591" y3="-2.33180391" z3="2.34744897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.02973759" y3="-0.75785721" z3="1.98440109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.67396931" y3="-1.79002253" z3="3.30646875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.83557546" y3="-0.77351043" z3="3.81815883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.1586578" y3="-0.58334597" z3="3.36786721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.67121249" y3="-1.4717214" z3="4.65748775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.38569764" y3="0.54436351" z3="4.37356517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.39965971" y3="1.30108036" z3="3.56300878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.682856" y3="0.92694064" z3="5.13602578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79157976" y3="0.4492324" z3="4.98196402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.52884682" y3="0.248001" z3="4.18466083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.05592276" y3="1.41487852" z3="5.45153417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.94849482" y3="-0.66666809" z3="6.01990012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.57809813" y3="-1.39938303" z3="8.43112483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63609745" y3="-1.6504974" z3="8.66433023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17425818" y3="-0.95904213" z3="9.36637272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.88485814" y3="-2.75478566" z3="8.17809971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.15717031" y3="-3.08474742" z3="7.16124031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.34604234" y3="-3.48353902" z3="8.87289191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.36414051" y3="-2.86593009" z3="8.38690018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.14709879" y3="-3.92746255" z3="8.61234236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.06844932" y3="-2.30369339" z3="9.29718731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55196761" y3="-2.46278264" z3="7.22110629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.10777345" y3="-2.83792955" z3="6.27900554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.52027032" y3="-2.99164661" z3="7.33538881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83164405" y3="-0.96822412" z3="7.09433788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.3413916" y3="-0.58149447" z3="8.00457454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.48484591" y3="-0.7615982" z3="6.22292389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.10988219" y3="-0.40420304" z3="6.96374042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45918022" y3="-1.75047919" z3="5.66433343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.57706162" y3="-0.34497558" z3="7.34928134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93392339" y3="0.52817782" z3="7.48709049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.18248242" y3="2.06156262" z3="7.63587402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.37972505" y3="2.78307058" z3="7.85983087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.10021688" y3="2.3555655" z3="8.18023957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3901042" y3="2.13492883" z3="6.55312493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.74434835" y3="0.64377507" z3="8.00094954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.6229305" y3="0.56704157" z3="9.10006389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.54758827" y3="-0.07066999" z3="7.73294286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.43707498" y3="0.20583762" z3="7.32580036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.50349189" y3="0.37722689" z3="6.23682292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.28815194" y3="-0.87656674" z3="7.46981148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24477959" y3="0.98906318" z3="7.86881685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.00289617" y3="2.13998983" z3="7.47552411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.010915" y3="0.70544968" z3="8.93134043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7531,-1.4511,2.802;-1.2629,-2.3318,2.3474;-2.0297,-.7579,1.9844;-2.674,-1.79,3.3065;-.8356,-.7735,3.8182;.1587,-.5833,3.3679;-.6712,-1.4717,4.6575;-1.3857,.5444,4.3736;-1.3997,1.3011,3.563;-.6829,.9269,5.136;-2.7916,.4492,4.982;-3.5288,.248,4.1847;-3.0559,1.4149,5.4515;-2.9485,-.6667,6.0199;-2.5781,-1.3994,8.4311;-3.6361,-1.6505,8.6643;-2.1743,-.959,9.3664;-1.8849,-2.7548,8.1781;-2.1572,-3.0847,7.1612;-2.346,-3.4835,8.8729;-.3641,-2.8659,8.3869;-.1471,-3.9275,8.6123;-.0684,-2.3037,9.2972;.552,-2.4628,7.2211;.1078,-2.8379,6.279;1.5203,-2.9916,7.3354;.8316,-.9682,7.0943;1.3414,-.5815,8.0046;1.4848,-.7616,6.2229;-.1099,-.4042,6.9637;-3.4592,-1.7505,5.6643;-2.5771,-.345,7.3493;-1.9339,.5282,7.4871;-7.1825,2.0616,7.6359;-6.3797,2.7831,7.8598;-8.1002,2.3556,8.1802;-7.3901,2.1349,6.5531;-6.7443,.6438,8.0009;-6.6229,.567,9.1001;-7.5476,-.0707,7.7329;-5.4371,.2058,7.3258;-5.5035,.3772,6.2368;-5.2882,-.8766,7.4698;-4.2448,.9891,7.8688;-4.0029,2.14,7.4755;-4.0109,.7054,8.9313;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718416924513</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">0.004619515040 0.001048134655 0.026166042707 0.008514806321</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="132">-0.009266249 -0.002438078 0.000157997 0.000320878 0.000404517 0.000751493 0.000909843 0.001080541 0.001473144 0.002052574 0.002510730 0.003134528 0.004139733 0.004569397 0.005210612 0.005772732 0.006058539 0.007124217 0.007731648 0.009779883 0.010152703 0.011288212 0.012297035 0.013349234 0.016289351 0.018725819 0.022508467 0.023660641 0.031889969 0.032706149 0.033069531 0.033463017 0.035212664 0.036025869 0.041308231 0.045278222 0.047845903 0.047913849 0.048242435 0.050638984 0.051532066 0.051826677 0.052570933 0.053378168 0.054298338 0.057395055 0.058048765 0.059493752 0.061071151 0.061554934 0.065156392 0.068101209 0.070862676 0.074231267 0.075939586 0.076764681 0.076966625 0.079755343 0.083181283 0.086819701 0.095290270 0.096904018 0.098385408 0.102406312 0.104408881 0.110534912 0.114090994 0.114989735 0.115908457 0.122876131 0.131157668 0.137838085 0.137983746 0.145318029 0.151417897 0.154099216 0.162703952 0.163549712 0.166298790 0.173407225 0.176259277 0.176901525 0.188082340 0.203835546 0.208885853 0.215107986 0.219435624 0.232964346 0.255082157 0.262622366 0.314875471 0.321970921 0.353970251 0.384525317 0.410522205 0.452907438 0.498513837 0.511881520 0.551900758 0.595852064 0.610298165 0.641196491 0.686975209 0.712938151 0.733415160 0.746602063 0.755004737 0.760685541 0.771549688 0.776895323 0.783531658 0.784776034 0.790094898 0.808238523 0.809996307 0.817185066 0.819067688 0.828183391 0.845050736 0.848029792 0.862036149 0.872787219 0.892108308 0.898735940 0.901242521 0.907171197 0.910807091 0.916848682 0.921606525 0.976704965 1.251741622 1.477243478</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="-1.74997352" y3="-1.44307666" z3="2.79995884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.25912693" y3="-2.32148659" z3="2.34175411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.03054493" y3="-0.74811651" z3="1.98497633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66872585" y3="-1.78519161" z3="3.30616726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.83105034" y3="-0.7665402" z3="3.81565442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.16167546" y3="-0.57312619" z3="3.36339208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.66285734" y3="-1.46697166" z3="4.65235188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.38266139" y3="0.54852932" z3="4.37628028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.39968972" y3="1.30757722" z3="3.56795859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.67927442" y3="0.93056953" z3="5.1387106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.78749776" y3="0.4493674" z3="4.98634335">
                           <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="a13" x3="-3.05399356" y3="1.41434867" z3="5.45628457">
                           <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">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>
                        <atom elementType="C" id="a18" x3="-1.89086327" y3="-2.74774048" z3="8.19207701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.17607604" y3="-3.08348052" z3="7.1797115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.36814447" y3="-2.86750005" z3="8.38661773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.15527763" y3="-3.93023634" z3="8.61284878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.08640365" y3="-2.84225678" z3="6.27587196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.50366488" y3="-3.00628729" z3="7.32014349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.82778118" y3="-0.97987674" z3="7.08244066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="-0.10372909" y3="-0.41790301" z3="6.94115326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.57651191" y3="-0.33732865" z3="7.35664763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93163791" y3="0.53515573" z3="7.49003757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.38595727" y3="2.77717212" z3="7.85475603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.10460788" y3="2.34343754" z3="8.17403798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.39253318" y3="2.12437224" z3="6.54737954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.74221519" y3="0.63614201" z3="7.99735821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.6225949" y3="0.56079503" z3="9.09707624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.5422856" y3="-0.08194051" z3="7.72818885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.43229688" y3="0.20188114" z3="7.32452157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.49874219" y3="0.37111928" z3="6.23522071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.28027916" y3="-0.88018579" z3="7.47038718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.2409655" y3="0.98827489" z3="7.86524572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.00357328" y3="2.13989683" z3="7.46846097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.01110236" y3="0.71178935" z3="8.93080982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.75,-1.4431,2.8;-1.2591,-2.3215,2.3418;-2.0305,-.7481,1.985;-2.6687,-1.7852,3.3062;-.8311,-.7665,3.8157;.1617,-.5731,3.3634;-.6629,-1.467,4.6524;-1.3827,.5485,4.3763;-1.3997,1.3076,3.568;-.6793,.9306,5.1387;-2.7875,.4494,4.9863;-3.5248,.2461,4.1896;-3.054,1.4143,5.4563;-2.9419,-.6658,6.0255;-2.5737,-1.3864,8.4443;-3.6312,-1.6303,8.6905;-2.1581,-.9426,9.3732;-1.8909,-2.7477,8.1921;-2.1761,-3.0835,7.1797;-2.35,-3.469,8.8963;-.3681,-2.8675,8.3866;-.1553,-3.9302,8.6128;-.0615,-2.3043,9.2928;.5403,-2.4713,7.2132;.0864,-2.8423,6.2759;1.5037,-3.0063,7.3201;.8278,-.9799,7.0824;1.3213,-.5956,7.9888;1.4836,-.7714,6.221;-.1037,-.4179,6.9412;-3.447,-1.7522,5.6709;-2.5765,-.3373,7.3566;-1.9316,.5352,7.49;-7.1857,2.0521,7.6308;-6.386,2.7772,7.8548;-8.1046,2.3434,8.174;-7.3925,2.1244,6.5474;-6.7422,.6361,7.9974;-6.6226,.5608,9.0971;-7.5423,-.0819,7.7282;-5.4323,.2019,7.3245;-5.4987,.3711,6.2352;-5.2803,-.8802,7.4704;-4.241,.9883,7.8652;-4.0036,2.1399,7.4685;-4.0111,.7118,8.9308;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718408068560</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">0.003893902405 0.000889811710 0.030251716011 0.008504027066</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="132">-0.009290581 -0.002023491 0.000167259 0.000321015 0.000404150 0.000757372 0.000915651 0.001091855 0.001533226 0.002050928 0.002511675 0.003134850 0.004134038 0.004622304 0.005762819 0.005966759 0.006362401 0.007361720 0.008121699 0.009785771 0.010285538 0.011341494 0.012390686 0.013367958 0.016291244 0.018729248 0.022535711 0.023659763 0.031884675 0.032773590 0.033207372 0.033510546 0.035218484 0.036020620 0.041308634 0.045313155 0.047845733 0.047913734 0.048242676 0.050690246 0.051588091 0.051828835 0.052571751 0.053380111 0.054313982 0.057394600 0.058044466 0.059509406 0.061078718 0.061556897 0.065154926 0.068120231 0.070861299 0.074230965 0.075960140 0.076776718 0.077031745 0.079763570 0.083181292 0.086819143 0.095311002 0.096926516 0.098386205 0.102438097 0.104408544 0.110536079 0.114096753 0.114995742 0.116032796 0.122884985 0.131157479 0.137845731 0.137983030 0.145323732 0.151423955 0.154106484 0.162768140 0.163551668 0.166312069 0.173422981 0.176275394 0.176915542 0.188830265 0.203844006 0.209247956 0.215733982 0.219708711 0.233353631 0.255164819 0.262832578 0.315390993 0.322561269 0.354587051 0.384752230 0.411391619 0.453264991 0.499231842 0.512159838 0.552561617 0.596712786 0.610303027 0.641222358 0.686974193 0.712940674 0.733642775 0.746894625 0.755453785 0.760683256 0.771646824 0.776971003 0.783636786 0.784884015 0.791625582 0.808240844 0.810078517 0.817190829 0.819069495 0.828185420 0.845050151 0.848037679 0.862388790 0.873002019 0.892363536 0.898768403 0.901258434 0.907175955 0.910808084 0.916856670 0.921606531 0.976857606 1.251769540 1.477243266</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.74808151" y3="-1.43708044" z3="2.79796106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.25582189" y3="-2.31224902" z3="2.33495418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.03405465" y3="-0.74049319" z3="1.98610361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66383128" y3="-1.78395914" z3="3.30629944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.8274829" y3="-0.76097375" z3="3.81257178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.16314005" y3="-0.56375621" z3="3.35710651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.6542635" y3="-1.46335075" z3="4.64660884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.37966923" y3="0.55174812" z3="4.37892688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.39970611" y3="1.31326996" z3="3.57302651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.67446679" y3="0.93224382" z3="5.14077929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.78315332" y3="0.45023216" z3="4.99220058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.52153913" y3="0.24386447" z3="4.19704105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.05149404" y3="1.41544589" z3="5.46049342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.93436391" y3="-0.6635547" z3="6.03336868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.56894821" y3="-1.37734707" z3="8.45364252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.62328605" y3="-1.6191523" z3="8.69669839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.15599248" y3="-0.93664161" z3="9.38073704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.89313426" y3="-2.74194916" z3="8.20477301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.18973035" y3="-3.0818344" z3="7.196736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.35104821" y3="-3.45570535" z3="8.91874453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.37014521" y3="-2.86997926" z3="8.3865118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.16107997" y3="-3.93472206" z3="8.60834858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.05281634" y3="-2.31032984" z3="9.2910789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.52799574" y3="-2.47719441" z3="7.2045358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.05923142" y3="-2.84265468" z3="6.27136282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.48962202" y3="-3.02034646" z3="7.29790892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.82523981" y3="-0.98752307" z3="7.07550146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.35154019" y3="-0.61135131" z3="7.97721901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.46703468" y3="-0.78540946" z3="6.19665598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.10821587" y3="-0.41178923" z3="6.95939982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.43518329" y3="-1.75212892" z3="5.67914029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.57298856" y3="-0.33138334" z3="7.36397905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93343143" y3="0.54736583" z3="7.49744597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.18760259" y3="2.04310791" z3="7.61860264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.38842194" y3="2.76834535" z3="7.83895843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.10583067" y3="2.33803287" z3="8.15822667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.39366723" y3="2.10862278" z3="6.53469899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.74334937" y3="0.63133553" z3="7.99498166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.62368525" y3="0.56329044" z3="9.09442096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.54194817" y3="-0.08776883" z3="7.73085327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.43157988" y3="0.19686128" z3="7.32675737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.49542341" y3="0.36229703" z3="6.23648765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27574067" y3="-0.88467127" z3="7.4765907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.2435072" y3="0.99092144" z3="7.86758892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.00897423" y3="2.14148111" z3="7.46788076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.01411363" y3="0.71728945" z3="8.9339785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7481,-1.4371,2.798;-1.2558,-2.3122,2.335;-2.0341,-.7405,1.9861;-2.6638,-1.784,3.3063;-.8275,-.761,3.8126;.1631,-.5638,3.3571;-.6543,-1.4634,4.6466;-1.3797,.5517,4.3789;-1.3997,1.3133,3.573;-.6745,.9322,5.1408;-2.7832,.4502,4.9922;-3.5215,.2439,4.197;-3.0515,1.4154,5.4605;-2.9344,-.6636,6.0334;-2.5689,-1.3773,8.4536;-3.6233,-1.6192,8.6967;-2.156,-.9366,9.3807;-1.8931,-2.7419,8.2048;-2.1897,-3.0818,7.1967;-2.351,-3.4557,8.9187;-.3701,-2.87,8.3865;-.1611,-3.9347,8.6083;-.0528,-2.3103,9.2911;.528,-2.4772,7.2045;.0592,-2.8427,6.2714;1.4896,-3.0203,7.2979;.8252,-.9875,7.0755;1.3515,-.6114,7.9772;1.467,-.7854,6.1967;-.1082,-.4118,6.9594;-3.4352,-1.7521,5.6791;-2.573,-.3314,7.364;-1.9334,.5474,7.4974;-7.1876,2.0431,7.6186;-6.3884,2.7683,7.839;-8.1058,2.338,8.1582;-7.3937,2.1086,6.5347;-6.7433,.6313,7.995;-6.6237,.5633,9.0944;-7.5419,-.0878,7.7309;-5.4316,.1969,7.3268;-5.4954,.3623,6.2365;-5.2757,-.8847,7.4766;-4.2435,.9909,7.8676;-4.009,2.1415,7.4679;-4.0141,.7173,8.934;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718395834044</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">0.003063348755 0.000809199529 0.034432124774 0.008517977978</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="132">-0.009289604 -0.001720721 0.000173143 0.000377846 0.000410967 0.000758151 0.000902878 0.001092166 0.001532759 0.002081284 0.002511561 0.003134997 0.004132094 0.004617878 0.005763942 0.005941517 0.006492434 0.007472621 0.008586270 0.009827143 0.010265398 0.011673185 0.012485038 0.013365644 0.016310887 0.018814482 0.022545117 0.023678608 0.031924661 0.032816789 0.033285519 0.033597255 0.035219956 0.036066815 0.041308823 0.045389083 0.047907204 0.047926058 0.048248331 0.050766598 0.051648097 0.051855456 0.052588105 0.053494074 0.054318792 0.057394032 0.058087461 0.059508141 0.061116503 0.061580814 0.065160492 0.068118490 0.070868382 0.074235512 0.075958683 0.076787755 0.077049489 0.079762672 0.083215523 0.086820075 0.095307708 0.096928310 0.098387572 0.102459029 0.104409020 0.110576624 0.114106143 0.114996425 0.116175070 0.122898270 0.131164695 0.137892114 0.137999482 0.145331184 0.151450342 0.154130379 0.162840128 0.163553372 0.166311593 0.173426910 0.176339747 0.176915052 0.189024194 0.203860247 0.209535805 0.215894856 0.219852080 0.233638883 0.255508744 0.262922334 0.315477901 0.323067959 0.354932275 0.385015770 0.411385348 0.453271750 0.499838080 0.512351223 0.553569253 0.597216748 0.610314097 0.641505700 0.687051672 0.712940661 0.733983401 0.747201509 0.755827960 0.760866703 0.771737756 0.777059318 0.783711267 0.784968100 0.792366588 0.808241757 0.810086536 0.817202767 0.819070526 0.828185510 0.845134822 0.848033545 0.862567502 0.873255776 0.892637572 0.898786749 0.901306920 0.907176892 0.910812245 0.916909064 0.921661248 0.977208407 1.251862597 1.477244410</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.74726499" y3="-1.43086228" z3="2.79678234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.25331143" y3="-2.3028195" z3="2.3297485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.037311" y3="-0.73244974" z3="1.98809247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66067272" y3="-1.78242302" z3="3.30576438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.82683592" y3="-0.75518683" z3="3.81140254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.16237893" y3="-0.5543982" z3="3.35496344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.65090453" y3="-1.45944152" z3="4.64302841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.38101465" y3="0.5544671" z3="4.38191725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.40310484" y3="1.3182969" z3="3.57825082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.67630145" y3="0.93411205" z3="5.14408904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.78342797" y3="0.44838674" z3="4.99567069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.52147186" y3="0.24067754" z3="4.20085784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.05386107" y3="1.41285545" z3="5.46408224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.93183727" y3="-0.66596907" z3="6.03682648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.56275163" y3="-1.37314496" z3="8.46305561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.62110096" y3="-1.60357768" z3="8.73113051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.12681382" y3="-0.92246017" z3="9.38221084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.89727018" y3="-2.74421763" z3="8.21498797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.20314583" y3="-3.09012831" z3="7.21194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.34946804" y3="-3.45153397" z3="8.93938232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.37261977" y3="-2.87446178" z3="8.38173411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.16351068" y3="-3.93946228" z3="8.59873464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.0454594" y3="-2.31886033" z3="9.2855338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.51618067" y3="-2.47873047" z3="7.19272921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.03114279" y3="-2.82914524" z3="6.2601944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.47469046" y3="-3.03398592" z3="7.26848502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.82734935" y3="-0.98924337" z3="7.07699058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.35379291" y3="-0.62548581" z3="7.97794828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.46651869" y3="-0.78321174" z3="6.20095322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.09968114" y3="-0.40617988" z3="6.9662385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.43051858" y3="-1.75543953" z3="5.68306766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.57074021" y3="-0.3315383" z3="7.36716453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93020932" y3="0.54431197" z3="7.49693294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.18816145" y3="2.03986815" z3="7.60268508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.39142318" y3="2.76993326" z3="7.8208149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.11168053" y3="2.33527973" z3="8.13642608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.38966016" y3="2.09505687" z3="6.517424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.74232651" y3="0.63133574" z3="7.99152506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.62852763" y3="0.57123868" z3="9.09283499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.53877751" y3="-0.09290547" z3="7.72740492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.42791467" y3="0.19282253" z3="7.3314261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.48982357" y3="0.34941144" z3="6.24018834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27403325" y3="-0.88651779" z3="7.49030798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24148861" y3="0.98869375" z3="7.87003432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.01010413" y3="2.14003064" z3="7.46899375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.01149216" y3="0.71745849" z3="8.93693211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7473,-1.4309,2.7968;-1.2533,-2.3028,2.3297;-2.0373,-.7324,1.9881;-2.6607,-1.7824,3.3058;-.8268,-.7552,3.8114;.1624,-.5544,3.355;-.6509,-1.4594,4.643;-1.381,.5545,4.3819;-1.4031,1.3183,3.5783;-.6763,.9341,5.1441;-2.7834,.4484,4.9957;-3.5215,.2407,4.2009;-3.0539,1.4129,5.4641;-2.9318,-.666,6.0368;-2.5628,-1.3731,8.4631;-3.6211,-1.6036,8.7311;-2.1268,-.9225,9.3822;-1.8973,-2.7442,8.215;-2.2031,-3.0901,7.2119;-2.3495,-3.4515,8.9394;-.3726,-2.8745,8.3817;-.1635,-3.9395,8.5987;-.0455,-2.3189,9.2855;.5162,-2.4787,7.1927;.0311,-2.8291,6.2602;1.4747,-3.034,7.2685;.8273,-.9892,7.077;1.3538,-.6255,7.9779;1.4665,-.7832,6.201;-.0997,-.4062,6.9662;-3.4305,-1.7554,5.6831;-2.5707,-.3315,7.3672;-1.9302,.5443,7.4969;-7.1882,2.0399,7.6027;-6.3914,2.7699,7.8208;-8.1117,2.3353,8.1364;-7.3897,2.0951,6.5174;-6.7423,.6313,7.9915;-6.6285,.5712,9.0928;-7.5388,-.0929,7.7274;-5.4279,.1928,7.3314;-5.4898,.3494,6.2402;-5.274,-.8865,7.4903;-4.2415,.9887,7.87;-4.0101,2.14,7.469;-4.0115,.7175,8.9369;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718373343441</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">0.005382397096 0.000921672913 0.030860125282 0.008509824962</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="132">-0.009290877 -0.001997300 0.000174477 0.000356448 0.000439787 0.000757941 0.000902154 0.001132179 0.001533943 0.002176528 0.002513252 0.003138855 0.004131149 0.004618923 0.005764588 0.006011729 0.006533364 0.007554158 0.008940746 0.009926124 0.010295265 0.011942329 0.012554881 0.013389165 0.016340710 0.019053502 0.022549860 0.023708101 0.031929103 0.032853989 0.033364617 0.033774837 0.035226516 0.036126110 0.041308879 0.045477558 0.047910445 0.047984694 0.048255549 0.050868313 0.051668818 0.051955204 0.052631914 0.053783846 0.054436157 0.057396071 0.058181309 0.059528538 0.061117282 0.061568292 0.065158441 0.068178009 0.070896849 0.074233667 0.075976599 0.076786179 0.077044895 0.079783018 0.083215845 0.086847414 0.095314102 0.096924514 0.098403413 0.102462151 0.104435065 0.110711392 0.114107648 0.114997428 0.116251239 0.122895660 0.131178968 0.137885698 0.138003550 0.145349518 0.151590934 0.154229879 0.163052696 0.163700119 0.166490792 0.173442330 0.176335743 0.176915425 0.189417255 0.203864539 0.209529530 0.215895661 0.220062891 0.233616292 0.255509468 0.262939266 0.315473106 0.323366082 0.355158844 0.385029053 0.411447438 0.453337730 0.500003947 0.512490325 0.554745642 0.598026625 0.610340317 0.641846335 0.687150235 0.712961264 0.735949664 0.747311443 0.756041575 0.760922497 0.771780440 0.777079239 0.783720158 0.785076849 0.792375978 0.808243367 0.810087050 0.817246689 0.819074166 0.828185638 0.845240760 0.848054460 0.862579138 0.873280170 0.892654968 0.898815408 0.901712353 0.907205948 0.910812682 0.916908848 0.921764324 0.977370972 1.251882568 1.477245806</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.7544152" y3="-1.42271769" z3="2.79413378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.26188423" y3="-2.29204005" z3="2.31977764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.05068088" y3="-0.72095523" z3="1.99038282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66455097" y3="-1.77762951" z3="3.30743331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.82840822" y3="-0.75018651" z3="3.80669511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.15849437" y3="-0.54694945" z3="3.34549881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.64723687" y3="-1.45749051" z3="4.63462998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.38088923" y3="0.55695388" z3="4.38563373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.40685958" y3="1.32413574" z3="3.58519653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.67287514" y3="0.93358989" z3="5.14687712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.78100931" y3="0.44800468" z3="5.00466381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.52149813" y3="0.23873584" z3="4.2121317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.0519233" y3="1.41214953" z3="5.47347525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.92449802" y3="-0.66633258" z3="6.04684644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55506751" y3="-1.36714787" z3="8.47492249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.60709963" y3="-1.59783733" z3="8.73592237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.12497524" y3="-0.92324525" z3="9.39195346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.89678246" y3="-2.73995466" z3="8.22668518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.21402796" y3="-3.08396586" z3="7.22733851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.3456585" y3="-3.44427952" z3="8.9529286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.37194571" y3="-2.88137086" z3="8.37860147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.16806371" y3="-3.9502084" z3="8.58568645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.03326317" y3="-2.33326901" z3="9.28308031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.50829925" y3="-2.48207302" z3="7.18524648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.02191236" y3="-2.8260556" z3="6.25639897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.46214168" y3="-3.03595613" z3="7.25556838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.82481455" y3="-0.99488933" z3="7.07472209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.36615378" y3="-0.64149075" z3="7.97392851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.45669823" y3="-0.78688528" z3="6.19131396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.10054976" y3="-0.40628149" z3="6.97885078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.41981142" y3="-1.75762338" z3="5.69313348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.56433716" y3="-0.32889848" z3="7.37687681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92885379" y3="0.55284523" z3="7.50551696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.19069949" y3="2.03366892" z3="7.58019505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.3968202" y3="2.7679784" z3="7.79425972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.11652359" y3="2.3339614" z3="8.10556596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.38630539" y3="2.07695082" z3="6.49302203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.7428507" y3="0.63056969" z3="7.9870455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.63269485" y3="0.58388228" z3="9.08872568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.53601027" y3="-0.09789276" z3="7.72894966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.42377312" y3="0.1886375" z3="7.33751629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.47992062" y3="0.33516574" z3="6.24437742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.2666" y3="-0.8897206" z3="7.50650959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24151835" y3="0.99157921" z3="7.87588673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.01235821" y3="2.14122611" z3="7.47086524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00924316" y3="0.72376848" z3="8.94291806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7544,-1.4227,2.7941;-1.2619,-2.292,2.3198;-2.0507,-.721,1.9904;-2.6646,-1.7776,3.3074;-.8284,-.7502,3.8067;.1585,-.5469,3.3455;-.6472,-1.4575,4.6346;-1.3809,.557,4.3856;-1.4069,1.3241,3.5852;-.6729,.9336,5.1469;-2.781,.448,5.0047;-3.5215,.2387,4.2121;-3.0519,1.4121,5.4735;-2.9245,-.6663,6.0468;-2.5551,-1.3671,8.4749;-3.6071,-1.5978,8.7359;-2.125,-.9232,9.392;-1.8968,-2.74,8.2267;-2.214,-3.084,7.2273;-2.3457,-3.4443,8.9529;-.3719,-2.8814,8.3786;-.1681,-3.9502,8.5857;-.0333,-2.3333,9.2831;.5083,-2.4821,7.1852;.0219,-2.8261,6.2564;1.4621,-3.036,7.2556;.8248,-.9949,7.0747;1.3662,-.6415,7.9739;1.4567,-.7869,6.1913;-.1005,-.4063,6.9789;-3.4198,-1.7576,5.6931;-2.5643,-.3289,7.3769;-1.9289,.5528,7.5055;-7.1907,2.0337,7.5802;-6.3968,2.768,7.7943;-8.1165,2.334,8.1056;-7.3863,2.077,6.493;-6.7429,.6306,7.987;-6.6327,.5839,9.0887;-7.536,-.0979,7.7289;-5.4238,.1886,7.3375;-5.4799,.3352,6.2444;-5.2666,-.8897,7.5065;-4.2415,.9916,7.8759;-4.0124,2.1412,7.4709;-4.0092,.7238,8.9429;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718371217630</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">0.004903585565 0.000804826941 0.031981665495 0.008511164619</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="132">-0.009367844 -0.002149613 0.000143649 0.000382341 0.000468406 0.000757823 0.000880413 0.001153130 0.001544831 0.002370167 0.002519961 0.003138199 0.004132409 0.004624961 0.005769173 0.006241963 0.006529463 0.007588097 0.009041727 0.009986418 0.010429114 0.012036110 0.012546080 0.013475237 0.016363627 0.019283534 0.022668484 0.023727880 0.031941886 0.032847781 0.033407469 0.034167640 0.035227430 0.036152898 0.041308961 0.045703361 0.047912283 0.047995318 0.048255368 0.050923430 0.051667485 0.052004742 0.052666633 0.053883463 0.054702949 0.057394727 0.058253331 0.059602983 0.061118781 0.061575938 0.065175531 0.068319308 0.070912684 0.074235516 0.076015632 0.076785402 0.077076767 0.079835642 0.083248170 0.086878013 0.095315261 0.096950463 0.098419635 0.102466102 0.104490933 0.110892882 0.114107770 0.114996661 0.116370140 0.122894982 0.131186887 0.137935710 0.138006025 0.145352173 0.151737030 0.154249741 0.163096438 0.163954841 0.166926572 0.173483506 0.176404801 0.176915381 0.189567095 0.203872747 0.209525028 0.216010065 0.220198403 0.233616581 0.255524800 0.262967776 0.315474392 0.323668222 0.355204405 0.385031729 0.411586552 0.453456473 0.500208980 0.512615462 0.556042226 0.599545259 0.610346033 0.642056930 0.687206605 0.712976636 0.738490732 0.747378218 0.756203833 0.760979567 0.771793007 0.777125648 0.783723533 0.785079719 0.792494728 0.808255265 0.810180130 0.817250753 0.819075133 0.828185606 0.845293805 0.848077713 0.862624583 0.873279796 0.892660682 0.898849882 0.901848571 0.907210792 0.910812424 0.916917639 0.921905653 0.977493363 1.251925843 1.477246759</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.76293821" y3="-1.41733515" z3="2.79252869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.27188451" y3="-2.28501369" z3="2.31446945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.06152069" y3="-0.71339833" z3="1.9918563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.67129091" y3="-1.77410003" z3="3.30704023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.83411123" y3="-0.74780511" z3="3.80402204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.15110882" y3="-0.54312302" z3="3.34031363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.65014654" y3="-1.45778659" z3="4.62899698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.38407712" y3="0.55769141" z3="4.38886925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.41092442" y3="1.32785045" z3="3.59142204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.67419922" y3="0.93074485" z3="5.15002232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.78308958" y3="0.44837784" z3="5.01010461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.52494097" y3="0.24053927" z3="4.21867319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.05303038" y3="1.41160557" z3="5.48158008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.92465105" y3="-0.66734883" z3="6.0504198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55031918" y3="-1.37027909" z3="8.47770182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.6048934" y3="-1.5966571" z3="8.75281685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.10715058" y3="-0.92308817" z3="9.39221478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.8934158" y3="-2.74352827" z3="8.2269621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.21413641" y3="-3.09037983" z3="7.22944038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.34022025" y3="-3.4452194" z3="8.96075531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.36948024" y3="-2.88432062" z3="8.37581725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.16604969" y3="-3.9538315" z3="8.57678334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.03057847" y3="-2.3430061" z3="9.28236388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.50718676" y3="-2.47818618" z3="7.18169318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.00026082" y3="-2.80691836" z3="6.25051205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.46175094" y3="-3.04745505" z3="7.23009213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83111387" y3="-0.99067257" z3="7.08544118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37670556" y3="-0.64611744" z3="7.98386033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.4576418" y3="-0.77610088" z3="6.20061463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.09312833" y3="-0.39830532" z3="6.99979804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.41689446" y3="-1.75933029" z3="5.69573331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.56595661" y3="-0.32995188" z3="7.38152491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92867126" y3="0.54919386" z3="7.50896363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.18607425" y3="2.03291832" z3="7.55648715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.39105623" y3="2.76702011" z3="7.76227805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.11265125" y3="2.34270688" z3="8.07448238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.37896327" y3="2.06094131" z3="6.46837339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.74264702" y3="0.63525321" z3="7.98508215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.63706479" y3="0.60320728" z3="9.0882889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.5362149" y3="-0.09522488" z3="7.73377787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.42269427" y3="0.18244301" z3="7.34549478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.47487368" y3="0.31958895" z3="6.25063153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27101966" y3="-0.89455715" z3="7.5248687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.23867133" y3="0.98433889" z3="7.88058782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.01152231" y3="2.13548377" z3="7.47509412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00806326" y3="0.71959207" z3="8.94903372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7629,-1.4173,2.7925;-1.2719,-2.285,2.3145;-2.0615,-.7134,1.9919;-2.6713,-1.7741,3.307;-.8341,-.7478,3.804;.1511,-.5431,3.3403;-.6501,-1.4578,4.629;-1.3841,.5577,4.3889;-1.4109,1.3279,3.5914;-.6742,.9307,5.15;-2.7831,.4484,5.0101;-3.5249,.2405,4.2187;-3.053,1.4116,5.4816;-2.9247,-.6673,6.0504;-2.5503,-1.3703,8.4777;-3.6049,-1.5967,8.7528;-2.1072,-.9231,9.3922;-1.8934,-2.7435,8.227;-2.2141,-3.0904,7.2294;-2.3402,-3.4452,8.9608;-.3695,-2.8843,8.3758;-.166,-3.9538,8.5768;-.0306,-2.343,9.2824;.5072,-2.4782,7.1817;-.0003,-2.8069,6.2505;1.4618,-3.0475,7.2301;.8311,-.9907,7.0854;1.3767,-.6461,7.9839;1.4576,-.7761,6.2006;-.0931,-.3983,6.9998;-3.4169,-1.7593,5.6957;-2.566,-.33,7.3815;-1.9287,.5492,7.509;-7.1861,2.0329,7.5565;-6.3911,2.767,7.7623;-8.1127,2.3427,8.0745;-7.379,2.0609,6.4684;-6.7426,.6353,7.9851;-6.6371,.6032,9.0883;-7.5362,-.0952,7.7338;-5.4227,.1824,7.3455;-5.4749,.3196,6.2506;-5.271,-.8946,7.5249;-4.2387,.9843,7.8806;-4.0115,2.1355,7.4751;-4.0081,.7196,8.949;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718368951891</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">0.004989135744 0.000968524071 0.031449468472 0.008513976576</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="132">-0.009504464 -0.002471119 0.000117894 0.000368686 0.000490139 0.000760086 0.000867448 0.001151805 0.001577758 0.002466245 0.002569253 0.003143315 0.004135407 0.004611531 0.005762449 0.006201623 0.006776948 0.007590556 0.009112832 0.010004278 0.010381809 0.012028945 0.012599688 0.013760166 0.016357593 0.019364046 0.022813001 0.023724008 0.032055692 0.032854470 0.033435153 0.035011136 0.035306109 0.036174529 0.041308916 0.046065603 0.047921622 0.048014590 0.048323093 0.050931264 0.051699604 0.052016183 0.052661231 0.053884875 0.054861995 0.057392849 0.058268981 0.059673308 0.061119051 0.061580216 0.065224581 0.068440622 0.070920965 0.074239123 0.076075182 0.076790796 0.077105028 0.079875171 0.083240860 0.086905243 0.095330793 0.097076800 0.098426250 0.102509545 0.104527301 0.110972842 0.114108035 0.114996714 0.116508205 0.122894488 0.131188874 0.138002431 0.138055443 0.145352922 0.151779316 0.154256001 0.163151869 0.164114944 0.167303224 0.173573479 0.176707714 0.176926661 0.189565364 0.203879474 0.209587389 0.216138703 0.220643892 0.233680198 0.255590775 0.263014269 0.315500459 0.323650599 0.355211225 0.385091087 0.411650236 0.453470287 0.500334686 0.512758727 0.556746804 0.601475835 0.610352846 0.642109053 0.687207416 0.712982537 0.740584946 0.747397487 0.756340969 0.761052925 0.771793053 0.777142088 0.783734704 0.785082392 0.793475341 0.808313004 0.810405274 0.817267608 0.819124913 0.828185666 0.845293812 0.848077318 0.862850334 0.873325972 0.892685038 0.898872816 0.902148118 0.907299716 0.910812137 0.916965291 0.921993204 0.977654120 1.251981794 1.477251079</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.77291904" y3="-1.41243279" z3="2.79105105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.28393835" y3="-2.27892711" z3="2.30860164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.07385301" y3="-0.70576794" z3="1.99346602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.67969749" y3="-1.77018031" z3="3.30773334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.84063394" y3="-0.74642913" z3="3.80155034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.14317098" y3="-0.54091612" z3="3.33549526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.65491744" y3="-1.45850902" z3="4.62425899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.38839184" y3="0.55755046" z3="4.39106318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.41605861" y3="1.33021209" z3="3.5960096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.67701406" y3="0.92748402" z3="5.15203187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.78572037" y3="0.44672716" z3="5.01506174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.52943611" y3="0.24101876" z3="4.22480964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.05470506" y3="1.4094479" z3="5.48748534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.92468652" y3="-0.67170839" z3="6.05392984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54272016" y3="-1.37339978" z3="8.48325424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.59582528" y3="-1.59726534" z3="8.7655883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.09337782" y3="-0.9242021" z3="9.39326678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.89304457" y3="-2.75134558" z3="8.23033144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.22152324" y3="-3.10005751" z3="7.2342684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.33662509" y3="-3.45194394" z3="8.96621396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.36630894" y3="-2.89443424" z3="8.36677218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.16067962" y3="-3.96601968" z3="8.55504902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.01941095" y3="-2.36188892" z3="9.27907453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.50695681" y3="-2.47429868" z3="7.17568943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.01973015" y3="-2.79933782" z3="6.24479139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.45725319" y3="-3.02964761" z3="7.23431335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83055796" y3="-0.98598315" z3="7.09264022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38119449" y3="-0.6541887" z3="7.99531091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.45899852" y3="-0.76404337" z3="6.21179753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.09108001" y3="-0.38715422" z3="7.01429809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.42043391" y3="-1.76212201" z3="5.69795232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.55894988" y3="-0.33785729" z3="7.38162627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92851548" y3="0.54784679" z3="7.51031652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.1832519" y3="2.03503985" z3="7.53353547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.38805546" y3="2.77136129" z3="7.73362052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.11210256" y3="2.35314003" z3="8.04303291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.37057817" y3="2.04813202" z3="6.44418182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.74439167" y3="0.64219114" z3="7.98264719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.64281878" y3="0.62461601" z3="9.08639592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.53787485" y3="-0.09061263" z3="7.73761929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.42248219" y3="0.18010549" z3="7.35310326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.46964917" y3="0.30673759" z3="6.25720622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.27231081" y3="-0.89577523" z3="7.54273369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24139083" y3="0.98580877" z3="7.88956232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.01231942" y3="2.13442519" z3="7.48452275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.0041383" y3="0.71506027" z3="8.95462414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7729,-1.4124,2.7911;-1.2839,-2.2789,2.3086;-2.0739,-.7058,1.9935;-2.6797,-1.7702,3.3077;-.8406,-.7464,3.8016;.1432,-.5409,3.3355;-.6549,-1.4585,4.6243;-1.3884,.5576,4.3911;-1.4161,1.3302,3.596;-.677,.9275,5.152;-2.7857,.4467,5.0151;-3.5294,.241,4.2248;-3.0547,1.4094,5.4875;-2.9247,-.6717,6.0539;-2.5427,-1.3734,8.4833;-3.5958,-1.5973,8.7656;-2.0934,-.9242,9.3933;-1.893,-2.7513,8.2303;-2.2215,-3.1001,7.2343;-2.3366,-3.4519,8.9662;-.3663,-2.8944,8.3668;-.1607,-3.966,8.555;-.0194,-2.3619,9.2791;.507,-2.4743,7.1757;.0197,-2.7993,6.2448;1.4573,-3.0296,7.2343;.8306,-.986,7.0926;1.3812,-.6542,7.9953;1.459,-.764,6.2118;-.0911,-.3872,7.0143;-3.4204,-1.7621,5.698;-2.5589,-.3379,7.3816;-1.9285,.5478,7.5103;-7.1833,2.035,7.5335;-6.3881,2.7714,7.7336;-8.1121,2.3531,8.043;-7.3706,2.0481,6.4442;-6.7444,.6422,7.9826;-6.6428,.6246,9.0864;-7.5379,-.0906,7.7376;-5.4225,.1801,7.3531;-5.4696,.3067,6.2572;-5.2723,-.8958,7.5427;-4.2414,.9858,7.8896;-4.0123,2.1344,7.4845;-4.0041,.7151,8.9546;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718340826891</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">0.006307882216 0.001267047390 0.028972225009 0.008512383879</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="132">-0.009603382 -0.004579473 0.000143390 0.000360811 0.000484265 0.000768624 0.000881537 0.001162075 0.001615894 0.002503608 0.002653972 0.003141221 0.004192546 0.004608322 0.005770312 0.006233987 0.007245520 0.007604539 0.009188455 0.010002973 0.010558769 0.012244206 0.012661732 0.015268145 0.016380115 0.019379253 0.022874058 0.023739152 0.032149419 0.032868246 0.033442133 0.035207974 0.036088498 0.037054280 0.041309701 0.046541421 0.047921975 0.048103640 0.048933526 0.050930469 0.051803722 0.052014340 0.052698533 0.053898888 0.054922458 0.057391693 0.058274572 0.059758364 0.061118302 0.061633475 0.065286815 0.068483112 0.070921546 0.074247973 0.076096938 0.076794915 0.077140930 0.079887971 0.083240806 0.086912900 0.095365896 0.097224043 0.098425520 0.102845919 0.104522330 0.110972573 0.114110050 0.115011071 0.116828124 0.122900279 0.131188747 0.138015011 0.138126788 0.145357488 0.151776947 0.154256535 0.163317494 0.164191394 0.167338666 0.173651277 0.176922652 0.177395887 0.189899042 0.203894027 0.209610525 0.216213290 0.220710107 0.233687274 0.255605657 0.263015665 0.315677683 0.323955647 0.355540265 0.385097019 0.411651784 0.453644319 0.501158400 0.512995797 0.557382351 0.604649255 0.610365617 0.643059605 0.687327620 0.712986317 0.740934139 0.747515187 0.756717133 0.761511484 0.771793079 0.777142523 0.783759438 0.785106471 0.795494539 0.808453049 0.810936443 0.817277432 0.819964111 0.828185957 0.845297405 0.848081943 0.863227287 0.873375807 0.892688391 0.898876288 0.902142830 0.907304878 0.910814995 0.917005239 0.922099958 0.978105061 1.252212549 1.477251904</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.78398213" y3="-1.4104769" z3="2.79094435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.29744007" y3="-2.27625291" z3="2.30458376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.08684428" y3="-0.70150012" z3="1.99610514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.68954435" y3="-1.76847971" z3="3.3097858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.84784188" y3="-0.74745701" z3="3.8001016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.13490887" y3="-0.54200686" z3="3.33145567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.66022465" y3="-1.46120961" z3="4.62108381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.39311768" y3="0.55578072" z3="4.39387941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.42197048" y3="1.3299918" z3="3.60037807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.67975298" y3="0.92347215" z3="5.15420824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.78957038" y3="0.44488311" z3="5.02027285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.53459053" y3="0.24001296" z3="4.23102444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.05699099" y3="1.40717743" z3="5.49494303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.92723442" y3="-0.67386773" z3="6.05858294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.53943167" y3="-1.37979029" z3="8.48445482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.5884235" y3="-1.60868885" z3="8.76017136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.0957512" y3="-0.93706599" z3="9.39617799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.8843481" y3="-2.75168594" z3="8.22647306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.20760613" y3="-3.08959223" z3="7.22934746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.3268918" y3="-3.45919862" z3="8.95157333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.35978439" y3="-2.89718416" z3="8.36732502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.15667914" y3="-3.97226753" z3="8.54276463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.01730534" y3="-2.37529303" z3="9.28409581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.51410949" y3="-2.46702023" z3="7.17890753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.00516232" y3="-2.77979468" z3="6.24120594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.47031633" y3="-3.03577712" z3="7.21564181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83621617" y3="-0.97822885" z3="7.10696386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37890075" y3="-0.6482784" z3="8.01008231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.46321076" y3="-0.74929769" z3="6.22521069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.0864915" y3="-0.38720049" z3="7.02765015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.42144652" y3="-1.76471852" z3="5.70274624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.56161191" y3="-0.33870565" z3="7.38890404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92718128" y3="0.54224737" z3="7.51371608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.17942034" y3="2.03879451" z3="7.51203162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.38301505" y3="2.77625641" z3="7.70564363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.11035483" y3="2.36511314" z3="8.01406068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.36237959" y3="2.03795357" z3="6.4215809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.74434932" y3="0.65044934" z3="7.98071405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.64703954" y3="0.64738575" z3="9.08514007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.53866578" y3="-0.08417059" z3="7.74255192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.42100393" y3="0.1773194" z3="7.36163776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.46381592" y3="0.29442585" z3="6.26432872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.2764578" y3="-0.89722272" z3="7.56133536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.23720172" y3="0.9792218" z3="7.89556455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.00961538" y3="2.13024666" z3="7.49049125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00141697" y3="0.7121567" z3="8.96204652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.784,-1.4105,2.7909;-1.2974,-2.2763,2.3046;-2.0868,-.7015,1.9961;-2.6895,-1.7685,3.3098;-.8478,-.7475,3.8001;.1349,-.542,3.3315;-.6602,-1.4612,4.6211;-1.3931,.5558,4.3939;-1.422,1.33,3.6004;-.6798,.9235,5.1542;-2.7896,.4449,5.0203;-3.5346,.24,4.231;-3.057,1.4072,5.4949;-2.9272,-.6739,6.0586;-2.5394,-1.3798,8.4845;-3.5884,-1.6087,8.7602;-2.0958,-.9371,9.3962;-1.8843,-2.7517,8.2265;-2.2076,-3.0896,7.2293;-2.3269,-3.4592,8.9516;-.3598,-2.8972,8.3673;-.1567,-3.9723,8.5428;-.0173,-2.3753,9.2841;.5141,-2.467,7.1789;.0052,-2.7798,6.2412;1.4703,-3.0358,7.2156;.8362,-.9782,7.107;1.3789,-.6483,8.0101;1.4632,-.7493,6.2252;-.0865,-.3872,7.0277;-3.4214,-1.7647,5.7027;-2.5616,-.3387,7.3889;-1.9272,.5422,7.5137;-7.1794,2.0388,7.512;-6.383,2.7763,7.7056;-8.1104,2.3651,8.0141;-7.3624,2.038,6.4216;-6.7443,.6504,7.9807;-6.647,.6474,9.0851;-7.5387,-.0842,7.7426;-5.421,.1773,7.3616;-5.4638,.2944,6.2643;-5.2765,-.8972,7.5613;-4.2372,.9792,7.8956;-4.0096,2.1302,7.4905;-4.0014,.7122,8.962;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718340950921</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">0.006525108311 0.001377029437 0.029105234102 0.008513923869</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="132">-0.009694088 -0.003525343 0.000138201 0.000360703 0.000488034 0.000770493 0.000875267 0.001162488 0.001614140 0.002500532 0.002651705 0.003144198 0.004196591 0.004608732 0.005779234 0.006300424 0.007228636 0.007641333 0.009209403 0.010002538 0.010718442 0.012400788 0.012664180 0.016286253 0.017400116 0.019378237 0.022868771 0.023754770 0.032154670 0.032864928 0.033442067 0.035217085 0.036115945 0.038573950 0.041312344 0.046598239 0.047923752 0.048123985 0.049797657 0.050938720 0.051812948 0.052015034 0.052792054 0.053920446 0.054943844 0.057391917 0.058277060 0.059761256 0.061119989 0.061647993 0.065291484 0.068477919 0.070921845 0.074247397 0.076095273 0.076795237 0.077145554 0.079890674 0.083247669 0.086912833 0.095487080 0.097318487 0.098429885 0.103508544 0.104650946 0.111012931 0.114111354 0.115043740 0.117144216 0.122919874 0.131190427 0.138022941 0.138177285 0.145356905 0.151784443 0.154258087 0.163786475 0.164354310 0.167379556 0.173666764 0.176925542 0.178027879 0.190553720 0.203917866 0.209608945 0.216227314 0.220725832 0.233714275 0.255615766 0.263034224 0.316136239 0.325010106 0.356065593 0.385113746 0.411760621 0.454598028 0.502603963 0.513480868 0.557826322 0.607095010 0.610422050 0.645004286 0.687625849 0.712996605 0.740985099 0.747811664 0.757301641 0.762955438 0.771795178 0.777152698 0.783790255 0.785107015 0.797435930 0.808634640 0.811275241 0.817286029 0.822826045 0.828192363 0.845329783 0.848401065 0.863411612 0.873400539 0.892691844 0.898883539 0.902215115 0.907306915 0.910815262 0.917129497 0.922160592 0.978626064 1.252444257 1.477257569</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.79485446" y3="-1.4104938" z3="2.79273939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.31030791" y3="-2.27588054" z3="2.30412833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.09906506" y3="-0.70034136" z3="1.99960574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.69930626" y3="-1.7684902" z3="3.3134059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.85550878" y3="-0.74940462" z3="3.80011304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.12620501" y3="-0.54443775" z3="3.32908247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.66624628" y3="-1.46377929" z3="4.62020238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.39771618" y3="0.55403932" z3="4.39648599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.42643474" y3="1.32956033" z3="3.60431055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.68247047" y3="0.91913849" z3="5.1564282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.7933767" y3="0.4446045" z3="5.02494848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.54023388" y3="0.24210083" z3="4.23674783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.0587388" y3="1.40641547" z3="5.50143176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.92978449" y3="-0.67652182" z3="6.06065965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.53512264" y3="-1.39138274" z3="8.48062341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.58771103" y3="-1.61868166" z3="8.76564617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.08223913" y3="-0.94801933" z3="9.39274098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.87903725" y3="-2.76292079" z3="8.21519317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.20519308" y3="-3.10250961" z3="7.21537616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.32186396" y3="-3.47118897" z3="8.94707064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.35507832" y3="-2.90179889" z3="8.35703724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.1486521" y3="-3.97447266" z3="8.53171138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.01707517" y3="-2.38287217" z3="9.27747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.52078721" y3="-2.46098624" z3="7.17524478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.029103" y3="-2.77231826" z3="6.23857314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.47474658" y3="-3.01802418" z3="7.22050345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83920264" y3="-0.9704225" z3="7.11584927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38620008" y3="-0.6492516" z3="8.02477543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.46838082" y3="-0.73203832" z3="6.23957775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.08603276" y3="-0.37509679" z3="7.04548546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.42730685" y3="-1.76584558" z3="5.70290489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.55789698" y3="-0.34851026" z3="7.38775253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92831493" y3="0.53707624" z3="7.51845568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.17624655" y3="2.04374684" z3="7.49207312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.37693394" y3="2.77879223" z3="7.67653839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.10462412" y3="2.381505" z3="7.98836581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.35810017" y3="2.03016813" z3="6.40185223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.7476048" y3="0.66027255" z3="7.97964896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.65339683" y3="0.67067024" z3="9.08410721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.54316638" y3="-0.07424661" z3="7.74887085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.42331212" y3="0.17728533" z3="7.36973815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.45967527" y3="0.28753068" z3="6.27134782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.28228471" y3="-0.89676677" z3="7.57668434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24037033" y3="0.97966174" z3="7.90560744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.00849888" y3="2.1280926" z3="7.50177794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99881183" y3="0.70649902" z3="8.96899475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7949,-1.4105,2.7927;-1.3103,-2.2759,2.3041;-2.0991,-.7003,1.9996;-2.6993,-1.7685,3.3134;-.8555,-.7494,3.8001;.1262,-.5444,3.3291;-.6662,-1.4638,4.6202;-1.3977,.554,4.3965;-1.4264,1.3296,3.6043;-.6825,.9191,5.1564;-2.7934,.4446,5.0249;-3.5402,.2421,4.2367;-3.0587,1.4064,5.5014;-2.9298,-.6765,6.0607;-2.5351,-1.3914,8.4806;-3.5877,-1.6187,8.7656;-2.0822,-.948,9.3927;-1.879,-2.7629,8.2152;-2.2052,-3.1025,7.2154;-2.3219,-3.4712,8.9471;-.3551,-2.9018,8.357;-.1487,-3.9745,8.5317;-.0171,-2.3829,9.2775;.5208,-2.461,7.1752;.0291,-2.7723,6.2386;1.4747,-3.018,7.2205;.8392,-.9704,7.1158;1.3862,-.6493,8.0248;1.4684,-.732,6.2396;-.086,-.3751,7.0455;-3.4273,-1.7658,5.7029;-2.5579,-.3485,7.3878;-1.9283,.5371,7.5185;-7.1762,2.0437,7.4921;-6.3769,2.7788,7.6765;-8.1046,2.3815,7.9884;-7.3581,2.0302,6.4019;-6.7476,.6603,7.9796;-6.6534,.6707,9.0841;-7.5432,-.0742,7.7489;-5.4233,.1773,7.3697;-5.4597,.2875,6.2713;-5.2823,-.8968,7.5767;-4.2404,.9797,7.9056;-4.0085,2.1281,7.5018;-3.9988,.7065,8.969;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718389047815</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">0.004771051251 0.000901017025 0.024975435984 0.008511152532</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="132">-0.009769502 -0.001806282 0.000145669 0.000365225 0.000550145 0.000785069 0.000871601 0.001165322 0.001613022 0.002498322 0.002653407 0.003142459 0.004196351 0.004604871 0.005776130 0.006302822 0.007256635 0.007642035 0.009210361 0.010005700 0.010733725 0.012457461 0.012678407 0.016300107 0.018480182 0.019380591 0.022972808 0.023754841 0.032164917 0.032883922 0.033443973 0.035229610 0.036118344 0.039329045 0.041314843 0.046597893 0.047929247 0.048124859 0.049974038 0.050940685 0.051854908 0.052015356 0.052805982 0.053919190 0.054948479 0.057391368 0.058280209 0.059764255 0.061120867 0.061649713 0.065293447 0.068478617 0.070925217 0.074247529 0.076127152 0.076806148 0.077146339 0.079933291 0.083251526 0.086940355 0.095632548 0.097324115 0.098429864 0.103784893 0.104968741 0.111099099 0.114112260 0.115068686 0.117256504 0.122938487 0.131190959 0.138042091 0.138186061 0.145371034 0.151788118 0.154266426 0.163962202 0.164559334 0.167543849 0.173667105 0.176940183 0.178186728 0.190806640 0.203926200 0.209651887 0.216226843 0.220764979 0.233719552 0.255624594 0.263093863 0.316388448 0.325602040 0.356280820 0.385210818 0.412072581 0.455478044 0.503774727 0.513709468 0.557929563 0.607410899 0.610460875 0.645677465 0.687793852 0.713019905 0.741501058 0.748075692 0.757680195 0.764156331 0.771802482 0.777165800 0.783795411 0.785139373 0.797760836 0.808719098 0.811272607 0.817286289 0.825462804 0.828214403 0.845425096 0.848905476 0.863410495 0.873412501 0.892698357 0.898921587 0.902512623 0.907335039 0.910814814 0.917280192 0.922190826 0.978945592 1.252661497 1.477265970</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.8018959" y3="-1.41564516" z3="2.79849449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.31813336" y3="-2.28246213" z3="2.31211971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.1049772" y3="-0.70699218" z3="2.00381826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.70682012" y3="-1.77173662" z3="3.3195005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86270675" y3="-0.75322555" z3="3.80467653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.11933956" y3="-0.55010593" z3="3.33408524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.67509806" y3="-1.46600105" z3="4.62633537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.40394738" y3="0.55152772" z3="4.39801858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.43128398" y3="1.32577337" z3="3.60460737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.68925554" y3="0.9172089" z3="5.15769957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.79974005" y3="0.44347866" z3="5.02600755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.54682723" y3="0.2437437" z3="4.23747339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.06319644" y3="1.40507624" z3="5.50407316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.93752666" y3="-0.67901335" z3="6.06027851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.53624326" y3="-1.40045125" z3="8.47818696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.58508346" y3="-1.63712275" z3="8.75297406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.09349751" y3="-0.96094296" z3="9.39317116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.87380193" y3="-2.76781509" z3="8.20752169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.19117641" y3="-3.09836217" z3="7.20375977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.3162399" y3="-3.48699858" z3="8.9220952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.34674856" y3="-2.90527861" z3="8.3522932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.13689038" y3="-3.98147184" z3="8.5128434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.00845531" y3="-2.3943457" z3="9.2805522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53215324" y3="-2.45131077" z3="7.17656671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04171009" y3="-2.75656793" z3="6.23235357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.4902566" y3="-3.00746251" z3="7.21994168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84270057" y3="-0.95848916" z3="7.12819769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37596235" y3="-0.6368051" z3="8.04180855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.47778698" y3="-0.71266761" z3="6.25744323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.08365529" y3="-0.37161267" z3="7.04817792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.43981007" y3="-1.76593813" z3="5.70230922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.56059518" y3="-0.35357684" z3="7.3878915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92851219" y3="0.52899447" z3="7.51724326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.16918522" y3="2.05204398" z3="7.47974975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.36580511" y3="2.78515929" z3="7.65847469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.0976547" y3="2.3983053" z3="7.97197008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.35064067" y3="2.02800416" z3="6.38971729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.74793669" y3="0.67145653" z3="7.98011667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.65634052" y3="0.69022658" z3="9.08479836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.54634931" y3="-0.06222718" z3="7.7525592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.42526366" y3="0.17807542" z3="7.37599601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.46041724" y3="0.28299986" z3="6.27770143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.29084466" y3="-0.89522246" z3="7.58830102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.2391905" y3="0.97498409" z3="7.91133867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.00521785" y3="2.12494018" z3="7.51085881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99691394" y3="0.69830904" z3="8.97378703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.8019,-1.4156,2.7985;-1.3181,-2.2825,2.3121;-2.105,-.707,2.0038;-2.7068,-1.7717,3.3195;-.8627,-.7532,3.8047;.1193,-.5501,3.3341;-.6751,-1.466,4.6263;-1.4039,.5515,4.398;-1.4313,1.3258,3.6046;-.6893,.9172,5.1577;-2.7997,.4435,5.026;-3.5468,.2437,4.2375;-3.0632,1.4051,5.5041;-2.9375,-.679,6.0603;-2.5362,-1.4005,8.4782;-3.5851,-1.6371,8.753;-2.0935,-.9609,9.3932;-1.8738,-2.7678,8.2075;-2.1912,-3.0984,7.2038;-2.3162,-3.487,8.9221;-.3467,-2.9053,8.3523;-.1369,-3.9815,8.5128;-.0085,-2.3943,9.2806;.5322,-2.4513,7.1766;.0417,-2.7566,6.2324;1.4903,-3.0075,7.2199;.8427,-.9585,7.1282;1.376,-.6368,8.0418;1.4778,-.7127,6.2574;-.0837,-.3716,7.0482;-3.4398,-1.7659,5.7023;-2.5606,-.3536,7.3879;-1.9285,.529,7.5172;-7.1692,2.052,7.4797;-6.3658,2.7852,7.6585;-8.0977,2.3983,7.972;-7.3506,2.028,6.3897;-6.7479,.6715,7.9801;-6.6563,.6902,9.0848;-7.5463,-.0622,7.7526;-5.4253,.1781,7.376;-5.4604,.283,6.2777;-5.2908,-.8952,7.5883;-4.2392,.975,7.9113;-4.0052,2.1249,7.5109;-3.9969,.6983,8.9738;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718409605829</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">0.002815602076 0.000666318251 0.026647785730 0.008513125974</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="132">-0.009771583 -0.001064999 0.000133711 0.000381225 0.000581549 0.000785376 0.000878175 0.001202343 0.001617353 0.002497024 0.002651247 0.003153201 0.004196940 0.004603726 0.005781365 0.006306261 0.007341172 0.007642778 0.009215108 0.010008810 0.010758268 0.012519492 0.012693209 0.016301325 0.018845189 0.019384269 0.023152911 0.023755524 0.032208974 0.032922204 0.033445413 0.035230330 0.036119638 0.039555585 0.041316572 0.046638243 0.047933506 0.048124942 0.049962821 0.050940983 0.052007521 0.052036476 0.052805805 0.053951766 0.054957856 0.057398604 0.058281107 0.059779975 0.061120533 0.061680943 0.065297093 0.068495927 0.070933373 0.074250020 0.076167575 0.076835725 0.077162004 0.079976378 0.083260762 0.086967112 0.095788890 0.097324777 0.098431569 0.103800168 0.105107640 0.111175552 0.114115311 0.115085329 0.117252299 0.122943958 0.131191049 0.138042873 0.138187966 0.145396611 0.151792218 0.154280102 0.164013437 0.164700356 0.167767546 0.173680641 0.176940394 0.178254606 0.190801113 0.203934456 0.209680747 0.216228409 0.220767858 0.233737222 0.255664495 0.263303984 0.316562744 0.325899055 0.356360464 0.385233539 0.412518563 0.456015625 0.504130607 0.513873487 0.557928926 0.607442722 0.610522447 0.645727071 0.687826946 0.713035139 0.742020431 0.748119468 0.757739055 0.765056778 0.771803407 0.777178840 0.783795434 0.785215846 0.797773633 0.808749533 0.811394935 0.817338700 0.826430684 0.828261398 0.845484725 0.849214527 0.863567805 0.873427327 0.892698537 0.898964489 0.902533395 0.907342657 0.910814877 0.917542390 0.922221383 0.979021710 1.252685138 1.477270150</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.80970605" y3="-1.4211244" z3="2.80362699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.32707286" y3="-2.28999812" z3="2.31848489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.11334792" y3="-0.71406077" z3="2.00714937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.71470105" y3="-1.77449362" z3="3.32724902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.8682475" y3="-0.75703649" z3="3.80765509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.11390883" y3="-0.55609414" z3="3.33535533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.67994048" y3="-1.46790916" z3="4.63126971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.40844387" y3="0.5497659" z3="4.3989001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.43539749" y3="1.32256541" z3="3.60392237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.69288811" y3="0.91608376" z3="5.15810727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.80473055" y3="0.44426949" z3="5.02719207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.55263998" y3="0.24732669" z3="4.23848215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.06563562" y3="1.40549162" z3="5.50750169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.94385137" y3="-0.68013424" z3="6.05885849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.53874632" y3="-1.41662474" z3="8.46699278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.59032345" y3="-1.65814408" z3="8.7373576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.09943352" y3="-0.98129846" z3="9.38815808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.86533252" y3="-2.77737335" z3="8.18834378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.17316382" y3="-3.10205384" z3="7.17919765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.31056235" y3="-3.50379109" z3="8.89896698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.34216856" y3="-2.90212642" z3="8.35012663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.12642358" y3="-3.97359627" z3="8.51902065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.02549493" y3="-2.38633307" z3="9.2768631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54550179" y3="-2.44396802" z3="7.18355507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.06835787" y3="-2.75736342" z3="6.23752663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.50726067" y3="-2.99043779" z3="7.23725652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84391132" y3="-0.94989515" z3="7.13254523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.36701062" y3="-0.62215299" z3="8.05085025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.48538831" y3="-0.70058643" z3="6.26760228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.08785895" y3="-0.37007157" z3="7.04547919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44964949" y3="-1.76510677" z3="5.69929038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.56263732" y3="-0.36176074" z3="7.3861116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92881987" y3="0.51931541" z3="7.51943625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.16473467" y3="2.06049794" z3="7.47441767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.35718997" y3="2.78988737" z3="7.64925914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.09062337" y3="2.41401046" z3="7.9653396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.34649892" y3="2.03226992" z3="6.38447582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.74877428" y3="0.68042918" z3="7.98089588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.65714319" y3="0.70452363" z3="9.08489427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.549726" y3="-0.05060021" z3="7.75710479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.42661341" y3="0.18075644" z3="7.37999519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.45813674" y3="0.28554679" z3="6.28115381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.29643674" y3="-0.89325138" z3="7.59234042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.23794741" y3="0.97230291" z3="7.91858283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.99941214" y3="2.12223423" z3="7.52177562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99485384" y3="0.6905658" z3="8.979218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.8097,-1.4211,2.8036;-1.3271,-2.29,2.3185;-2.1133,-.7141,2.0071;-2.7147,-1.7745,3.3272;-.8682,-.757,3.8077;.1139,-.5561,3.3354;-.6799,-1.4679,4.6313;-1.4084,.5498,4.3989;-1.4354,1.3226,3.6039;-.6929,.9161,5.1581;-2.8047,.4443,5.0272;-3.5526,.2473,4.2385;-3.0656,1.4055,5.5075;-2.9439,-.6801,6.0589;-2.5387,-1.4166,8.467;-3.5903,-1.6581,8.7374;-2.0994,-.9813,9.3882;-1.8653,-2.7774,8.1883;-2.1732,-3.1021,7.1792;-2.3106,-3.5038,8.899;-.3422,-2.9021,8.3501;-.1264,-3.9736,8.519;-.0255,-2.3863,9.2769;.5455,-2.444,7.1836;.0684,-2.7574,6.2375;1.5073,-2.9904,7.2373;.8439,-.9499,7.1325;1.367,-.6222,8.0509;1.4854,-.7006,6.2676;-.0879,-.3701,7.0455;-3.4496,-1.7651,5.6993;-2.5626,-.3618,7.3861;-1.9288,.5193,7.5194;-7.1647,2.0605,7.4744;-6.3572,2.7899,7.6493;-8.0906,2.414,7.9653;-7.3465,2.0323,6.3845;-6.7488,.6804,7.9809;-6.6571,.7045,9.0849;-7.5497,-.0506,7.7571;-5.4266,.1808,7.38;-5.4581,.2855,6.2812;-5.2964,-.8933,7.5923;-4.2379,.9723,7.9186;-3.9994,2.1222,7.5218;-3.9949,.6906,8.9792;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718424367852</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">0.002516124969 0.000545544820 0.025064249327 0.008511173776</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="132">-0.009775631 -0.001043216 0.000154588 0.000380242 0.000674843 0.000787727 0.000891114 0.001307268 0.001639312 0.002496561 0.002673993 0.003169902 0.004195666 0.004610564 0.005815382 0.006303948 0.007400080 0.007643921 0.009249120 0.010008647 0.010770882 0.012536662 0.012737991 0.016311463 0.019095341 0.019388440 0.023324602 0.023757539 0.032262633 0.032935762 0.033448295 0.035235993 0.036123891 0.039595472 0.041316423 0.046649639 0.047933132 0.048128043 0.050049186 0.050942339 0.052012388 0.052238328 0.052819542 0.053993127 0.054962026 0.057419836 0.058306159 0.059856386 0.061119892 0.061677789 0.065298684 0.068572832 0.070938120 0.074252167 0.076181789 0.076885155 0.077210188 0.079976712 0.083274442 0.086986995 0.095924232 0.097326911 0.098432837 0.103800436 0.105138137 0.111201860 0.114116501 0.115091713 0.117290677 0.122944418 0.131191034 0.138044123 0.138189198 0.145405155 0.151791883 0.154280100 0.164035822 0.164779727 0.167948014 0.173712297 0.176941342 0.178259678 0.190870555 0.203935926 0.209727386 0.216271134 0.220777736 0.233795438 0.255669539 0.263570049 0.316720106 0.326009842 0.356441071 0.385266015 0.412775016 0.456272630 0.504436012 0.514003723 0.557929296 0.607754211 0.610536900 0.645827443 0.687827871 0.713038217 0.742239944 0.748119936 0.757741540 0.765799086 0.771809188 0.777178795 0.783797964 0.785229343 0.797909927 0.808749390 0.811466340 0.817343094 0.826652496 0.828290294 0.845488779 0.849352452 0.863715275 0.873449229 0.892705983 0.898984273 0.902536168 0.907360181 0.910821678 0.917855756 0.922255536 0.979020874 1.252686629 1.477273987</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.8070543" y3="-1.43078563" z3="2.80846205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.32290214" y3="-2.30316942" z3="2.33290901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.10379694" y3="-0.72857356" z3="2.00597262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.71520926" y3="-1.78009799" z3="3.32781018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87133746" y3="-0.76204989" z3="3.81337493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.11251789" y3="-0.56281413" z3="3.34523992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.68714532" y3="-1.4694184" z3="4.64068705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.41384371" y3="0.54682377" z3="4.39648317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.43936455" y3="1.31601098" z3="3.59804786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.70081043" y3="0.9172076" z3="5.15551405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.81097833" y3="0.44215659" z3="5.02250379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.55780337" y3="0.24600229" z3="4.23280666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.07159779" y3="1.40332818" z3="5.50281846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.95153011" y3="-0.68285708" z3="6.05345582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54575683" y3="-1.42618334" z3="8.45821287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.59669782" y3="-1.67819402" z3="8.71524653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.1191083" y3="-0.99311512" z3="9.38524877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.8615978" y3="-2.78078753" z3="8.17764983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.15958014" y3="-3.10163117" z3="7.16326346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.30830765" y3="-3.51599029" z3="8.87587232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.33565154" y3="-2.90034308" z3="8.34848132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.11535759" y3="-3.97381354" z3="8.51361064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.01762252" y3="-2.3852873" z3="9.28297972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55869062" y3="-2.43815589" z3="7.18805514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09342212" y3="-2.75782588" z3="6.2366072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.52462958" y3="-2.97775983" z3="7.25445435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84550964" y3="-0.94057782" z3="7.13713152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.35527323" y3="-0.60572135" z3="8.06126519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.49565873" y3="-0.68954043" z3="6.27955402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.0893964" y3="-0.36752022" z3="7.03570253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46109438" y3="-1.76622379" z3="5.69380311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.56662662" y3="-0.36800167" z3="7.38001582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.9319818" y3="0.51274956" z3="7.51666875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.16126552" y3="2.07187261" z3="7.48469083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.34993989" y3="2.79645358" z3="7.65935773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.08314383" y3="2.42756133" z3="7.98036398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.34732457" y3="2.04967811" z3="6.39569437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.7504585" y3="0.68810834" z3="7.98378775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.65823649" y3="0.70539359" z3="9.08819775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.5541504" y3="-0.03935886" z3="7.7563462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.43136979" y3="0.18676907" z3="7.37875572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.46439066" y3="0.29699129" z3="6.2809141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.30467534" y3="-0.88844403" z3="7.58604561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24011772" y3="0.97195234" z3="7.91931105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.99670731" y3="2.12166548" z3="7.52636379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99573753" y3="0.68397277" z3="8.97815068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.8071,-1.4308,2.8085;-1.3229,-2.3032,2.3329;-2.1038,-.7286,2.006;-2.7152,-1.7801,3.3278;-.8713,-.762,3.8134;.1125,-.5628,3.3452;-.6871,-1.4694,4.6407;-1.4138,.5468,4.3965;-1.4394,1.316,3.598;-.7008,.9172,5.1555;-2.811,.4422,5.0225;-3.5578,.246,4.2328;-3.0716,1.4033,5.5028;-2.9515,-.6829,6.0535;-2.5458,-1.4262,8.4582;-3.5967,-1.6782,8.7152;-2.1191,-.9931,9.3852;-1.8616,-2.7808,8.1776;-2.1596,-3.1016,7.1633;-2.3083,-3.516,8.8759;-.3357,-2.9003,8.3485;-.1154,-3.9738,8.5136;-.0176,-2.3853,9.283;.5587,-2.4382,7.1881;.0934,-2.7578,6.2366;1.5246,-2.9778,7.2545;.8455,-.9406,7.1371;1.3553,-.6057,8.0613;1.4957,-.6895,6.2796;-.0894,-.3675,7.0357;-3.4611,-1.7662,5.6938;-2.5666,-.368,7.38;-1.932,.5127,7.5167;-7.1613,2.0719,7.4847;-6.3499,2.7965,7.6594;-8.0831,2.4276,7.9804;-7.3473,2.0497,6.3957;-6.7505,.6881,7.9838;-6.6582,.7054,9.0882;-7.5542,-.0394,7.7563;-5.4314,.1868,7.3788;-5.4644,.297,6.2809;-5.3047,-.8884,7.586;-4.2401,.972,7.9193;-3.9967,2.1217,7.5264;-3.9957,.684,8.9782;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718440437206</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">0.002091813206 0.000578824988 0.027590539658 0.008514584817</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="132">-0.009775636 -0.000821787 0.000185341 0.000393715 0.000691465 0.000789239 0.000915940 0.001390350 0.001649012 0.002496607 0.002727843 0.003199539 0.004195404 0.004612341 0.005839384 0.006300720 0.007417684 0.007643956 0.009267990 0.010008790 0.010785123 0.012540957 0.012790597 0.016340642 0.019221068 0.019391572 0.023438939 0.023770908 0.032297128 0.032948651 0.033449525 0.035235295 0.036149442 0.039593111 0.041316657 0.046654349 0.047933742 0.048132570 0.050137680 0.050943875 0.052013672 0.052374652 0.052840760 0.054027992 0.054967809 0.057460188 0.058345572 0.059877233 0.061129770 0.061685438 0.065335785 0.068728580 0.070944309 0.074251538 0.076188799 0.076908147 0.077268829 0.079977985 0.083271465 0.086989418 0.096109407 0.097327268 0.098434229 0.103814017 0.105136459 0.111202637 0.114116490 0.115092602 0.117392537 0.122951283 0.131191269 0.138052054 0.138205425 0.145407699 0.151792764 0.154287476 0.164037833 0.164810487 0.167993023 0.173727342 0.176949466 0.178292984 0.191175826 0.203995115 0.209729341 0.216357572 0.220968867 0.233889200 0.255853737 0.263933904 0.316829053 0.326069210 0.356503206 0.385279110 0.413011205 0.456366756 0.504462928 0.514094684 0.557965666 0.608170993 0.610562214 0.645933490 0.687829030 0.713039174 0.742242401 0.748206963 0.757815989 0.766166964 0.771830686 0.777182624 0.783798544 0.785236491 0.798022213 0.808753183 0.811473915 0.817380539 0.826673946 0.828295682 0.845493470 0.849369738 0.863807420 0.873451347 0.892796498 0.899001303 0.902896186 0.907367280 0.910843885 0.918206320 0.922276341 0.979063313 1.252722303 1.477276097</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.80542875" y3="-1.43683569" z3="2.81086824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.32048655" y3="-2.31157908" z3="2.33855871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.1001596" y3="-0.73671966" z3="2.00486654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.71566135" y3="-1.78329725" z3="3.3298544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87150981" y3="-0.76542423" z3="3.81680923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.11398498" y3="-0.56793311" z3="3.35042223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.68957084" y3="-1.47022436" z3="4.64710511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.41595676" y3="0.54556593" z3="4.39453319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.44078205" y3="1.3118494" z3="3.59321392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.70401043" y3="0.9192864" z3="5.15329232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.81431471" y3="0.44247523" z3="5.01889875">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.074197" y3="1.40394725" z3="5.49946626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.9570886" y3="-0.68284286" z3="6.04904226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </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>
                        <atom elementType="C" id="a18" x3="-1.85578938" y3="-2.78626766" z3="8.16523351">
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                        </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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.12101266" y3="-2.77089537" z3="6.24642479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84402503" y3="-0.93811976" z3="7.13333633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="-0.09527431" y3="-0.377966" z3="7.01568741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.4702626" y3="-1.76444123" z3="5.68927348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.56861699" y3="-0.37199675" z3="7.37552963">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93131558" y3="0.50503676" z3="7.51334516">
                           <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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.34733465" y3="2.06504462" z3="6.40778068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.65698662" y3="0.7022978" z3="9.09082245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.55675644" y3="-0.03182781" z3="7.75590138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.46746892" y3="0.30951749" z3="6.27907592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.30877715" y3="-0.88513029" z3="7.57669641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24041039" y3="0.97176436" z3="7.92091716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.99346002" y3="2.12252055" z3="7.53239689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99670384" y3="0.67885425" z3="8.97823156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.8054,-1.4368,2.8109;-1.3205,-2.3116,2.3386;-2.1002,-.7367,2.0049;-2.7157,-1.7833,3.3299;-.8715,-.7654,3.8168;.114,-.5679,3.3504;-.6896,-1.4702,4.6471;-1.416,.5456,4.3945;-1.4408,1.3118,3.5932;-.704,.9193,5.1533;-2.8143,.4425,5.0189;-3.5607,.2471,4.2284;-3.0742,1.4039,5.4995;-2.9571,-.6828,6.049;-2.5501,-1.4359,8.4474;-3.603,-1.6936,8.6943;-2.1333,-1.0054,9.3807;-1.8558,-2.7863,8.1652;-2.141,-3.102,7.1471;-2.3056,-3.5274,8.8554;-.3327,-2.896,8.353;-.108,-3.9646,8.5309;-.036,-2.3715,9.2823;.5712,-2.4365,7.1993;.121,-2.7709,6.2464;1.5411,-2.9653,7.282;.844,-.9381,7.1333;1.3388,-.5865,8.0578;1.5004,-.6903,6.2785;-.0953,-.378,7.0157;-3.4703,-1.7644,5.6893;-2.5686,-.372,7.3755;-1.9313,.505,7.5133;-7.1604,2.0804,7.4972;-6.3477,2.8034,7.6768;-8.0828,2.434,7.996;-7.3473,2.065,6.4078;-6.7512,.6921,7.9866;-6.657,.7023,9.0908;-7.5568,-.0318,7.7559;-5.4336,.1918,7.3765;-5.4675,.3095,6.2791;-5.3088,-.8851,7.5767;-4.2404,.9718,7.9209;-3.9935,2.1225,7.5324;-3.9967,.6789,8.9782;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718468631386</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">0.001377114818 0.000399249058 0.030855156298 0.008513113712</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="132">-0.009781901 -0.000478386 0.000216221 0.000393888 0.000704585 0.000789005 0.000917145 0.001420232 0.001651957 0.002497702 0.002753094 0.003218994 0.004196739 0.004619283 0.005876501 0.006299734 0.007420467 0.007644926 0.009272403 0.010009012 0.010794457 0.012540171 0.012814298 0.016350022 0.019278773 0.019397976 0.023480311 0.023787651 0.032316177 0.032947266 0.033450145 0.035236115 0.036188274 0.039610288 0.041317349 0.046661819 0.047936277 0.048137127 0.050175443 0.050944486 0.052014706 0.052426962 0.052850476 0.054031224 0.054970686 0.057502055 0.058427701 0.059907384 0.061131060 0.061692224 0.065381519 0.068838610 0.070945808 0.074254395 0.076192248 0.076917297 0.077311085 0.079987056 0.083294326 0.086989970 0.096191640 0.097328347 0.098436121 0.103843825 0.105154356 0.111202757 0.114118064 0.115092953 0.117502185 0.122961375 0.131191370 0.138054935 0.138264641 0.145407981 0.151792597 0.154286688 0.164039064 0.164820651 0.168012318 0.173744266 0.176959221 0.178302402 0.191320940 0.204002370 0.209743145 0.216417103 0.220999250 0.233920433 0.255869445 0.264036514 0.316894905 0.326091645 0.356587250 0.385279303 0.413083658 0.456414499 0.504505188 0.514211304 0.557985340 0.608463217 0.610572489 0.646094665 0.687834984 0.713049454 0.742257664 0.748313812 0.757922650 0.766361776 0.771861221 0.777182978 0.783801273 0.785243929 0.798198220 0.808770393 0.811491826 0.817388235 0.826730490 0.828297015 0.845530839 0.849373888 0.863829112 0.873459115 0.892844469 0.899027983 0.903107747 0.907368176 0.910850144 0.918426982 0.922297634 0.979125812 1.252780235 1.477276481</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.79903909" y3="-1.44402772" z3="2.81247834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.31210683" y3="-2.32084741" z3="2.34721705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.08810464" y3="-0.74731246" z3="2.00200104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.71225563" y3="-1.78793026" z3="3.32720005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.8701" y3="-0.76920901" z3="3.82031969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.11758793" y3="-0.57359489" z3="3.35806023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.692205" y3="-1.47128097" z3="4.65382865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.41668929" y3="0.54383982" z3="4.39094737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.43957086" y3="1.30687313" z3="3.58650998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.70706199" y3="0.92110607" z3="5.15000626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.81653516" y3="0.44208526" z3="5.01213608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.56123097" y3="0.24703928" z3="4.2201348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.07666015" y3="1.40363893" z3="5.492338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.96151875" y3="-0.68321766" z3="6.04191308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55798916" y3="-1.44074173" z3="8.43766703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.61097046" y3="-1.70563124" z3="8.6731041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.15145575" y3="-1.01157903" z3="9.37598326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85395214" y3="-2.78524966" z3="8.15742452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.13090116" y3="-3.10076336" z3="7.13580672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.30590104" y3="-3.5304472" z3="8.84195497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.33143435" y3="-2.88952065" z3="8.35729849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.10488783" y3="-3.95770818" z3="8.54274702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.03657277" y3="-2.35843751" z3="9.28817807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58011322" y3="-2.43676243" z3="7.20699807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.14143491" y3="-2.78505185" z3="6.25310092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.55312494" y3="-2.9583502" z3="7.30548446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84226109" y3="-0.93627082" z3="7.12906255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.3257424" y3="-0.57325872" z3="8.05663265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.50640844" y3="-0.69149957" z3="6.2809599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.10018997" y3="-0.38141512" z3="6.99729972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47615644" y3="-1.76416549" z3="5.68181126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.57258307" y3="-0.37473687" z3="7.3683683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93469873" y3="0.50282527" z3="7.50961249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.16041747" y3="2.08779807" z3="7.51906296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.34605708" y3="2.80687133" z3="7.7033491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.07820717" y3="2.43746164" z3="8.02681444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.35199064" y3="2.08725188" z3="6.43037395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.75225053" y3="0.69256825" z3="7.99011105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.65485959" y3="0.68920328" z3="9.09436727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.55949705" y3="-0.02770204" z3="7.7530927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.43724431" y3="0.19680489" z3="7.3707641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.47472319" y3="0.32285354" z3="6.27451683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.31222308" y3="-0.88167722" z3="7.56267796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24222161" y3="0.97217501" z3="7.91612933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.99188008" y3="2.12218873" z3="7.52931485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.9982987" y3="0.67626111" z3="8.97272859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.799,-1.444,2.8125;-1.3121,-2.3208,2.3472;-2.0881,-.7473,2.002;-2.7123,-1.7879,3.3272;-.8701,-.7692,3.8203;.1176,-.5736,3.3581;-.6922,-1.4713,4.6538;-1.4167,.5438,4.3909;-1.4396,1.3069,3.5865;-.7071,.9211,5.15;-2.8165,.4421,5.0121;-3.5612,.247,4.2201;-3.0767,1.4036,5.4923;-2.9615,-.6832,6.0419;-2.558,-1.4407,8.4377;-3.611,-1.7056,8.6731;-2.1515,-1.0116,9.376;-1.854,-2.7852,8.1574;-2.1309,-3.1008,7.1358;-2.3059,-3.5304,8.842;-.3314,-2.8895,8.3573;-.1049,-3.9577,8.5427;-.0366,-2.3584,9.2882;.5801,-2.4368,7.207;.1414,-2.7851,6.2531;1.5531,-2.9584,7.3055;.8423,-.9363,7.1291;1.3257,-.5733,8.0566;1.5064,-.6915,6.281;-.1002,-.3814,6.9973;-3.4762,-1.7642,5.6818;-2.5726,-.3747,7.3684;-1.9347,.5028,7.5096;-7.1604,2.0878,7.5191;-6.3461,2.8069,7.7033;-8.0782,2.4375,8.0268;-7.352,2.0873,6.4304;-6.7523,.6926,7.9901;-6.6549,.6892,9.0944;-7.5595,-.0277,7.7531;-5.4372,.1968,7.3708;-5.4747,.3229,6.2745;-5.3122,-.8817,7.5627;-4.2422,.9722,7.9161;-3.9919,2.1222,7.5293;-3.9983,.6763,8.9727;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718489022836</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">0.002158584614 0.000380717931 0.031757766055 0.008515639567</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="132">-0.009786021 -0.000145930 0.000218818 0.000398258 0.000703565 0.000788731 0.000917432 0.001419290 0.001659588 0.002499494 0.002763942 0.003228999 0.004197018 0.004617023 0.005884490 0.006297587 0.007420491 0.007645666 0.009272000 0.010009778 0.010812859 0.012540616 0.012822505 0.016355620 0.019307431 0.019408017 0.023497478 0.023796883 0.032318604 0.032947129 0.033450162 0.035235964 0.036220211 0.039638074 0.041317404 0.046670363 0.047938257 0.048138277 0.050185829 0.050944853 0.052017001 0.052440751 0.052850917 0.054033440 0.054972786 0.057512117 0.058489401 0.059923369 0.061133684 0.061700075 0.065402632 0.068894755 0.070946812 0.074255368 0.076195147 0.076917180 0.077323481 0.079992430 0.083292820 0.086992103 0.096231649 0.097329295 0.098442139 0.103864943 0.105171859 0.111203047 0.114119436 0.115093623 0.117584330 0.122972113 0.131191786 0.138059566 0.138333605 0.145409091 0.151792698 0.154288471 0.164040512 0.164832320 0.168014012 0.173745608 0.176971701 0.178328690 0.191431407 0.204008046 0.209746214 0.216425876 0.221128253 0.233961633 0.255922748 0.264093783 0.316935389 0.326125273 0.356611732 0.385289187 0.413091406 0.456421982 0.504505582 0.514265805 0.557992632 0.608577044 0.610580513 0.646137984 0.687838526 0.713052318 0.742276172 0.748393065 0.758036857 0.766399034 0.771876174 0.777183039 0.783801583 0.785246724 0.798214847 0.808779417 0.811522542 0.817397059 0.826798602 0.828299309 0.845582813 0.849379349 0.863830044 0.873480697 0.892902101 0.899027731 0.903563136 0.907390418 0.910857470 0.918552725 0.922306290 0.979169585 1.252816474 1.477277549</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.79231151" y3="-1.45027358" z3="2.81168833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.30464933" y3="-2.32984921" z3="2.35200611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.07540216" y3="-0.75561576" z3="1.99733313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.70913837" y3="-1.79067553" z3="3.32247312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86813582" y3="-0.77387841" z3="3.82267285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.12218104" y3="-0.58046837" z3="3.36542801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.69587473" y3="-1.47417244" z3="4.6588156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.41649511" y3="0.5412969" z3="4.38655187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.43727135" y3="1.30115726" z3="3.57905324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.70894568" y3="0.92171918" z3="5.1458594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.81793236" y3="0.4416167" z3="5.00484498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.56139036" y3="0.24616734" z3="4.21174226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.07789319" y3="1.40406423" z3="5.4835105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.96545192" y3="-0.6825203" z3="6.03555758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.56160617" y3="-1.44208321" z3="8.42936819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.61579533" y3="-1.70975691" z3="8.65884632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.16166176" y3="-1.0130412" z3="9.37069753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85247622" y3="-2.78583502" z3="8.15070111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.12067711" y3="-3.09982676" z3="7.12700351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.30807945" y3="-3.53328419" z3="8.82989872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.33078383" y3="-2.88662545" z3="8.3623727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.10233781" y3="-3.95294316" z3="8.55468658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.04904109" y3="-2.35089195" z3="9.29140631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58850668" y3="-2.43607399" z3="7.21796924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.1628638" y3="-2.79633176" z3="6.26252323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.56424454" y3="-2.94897051" z3="7.33155071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83884764" y3="-0.93473408" z3="7.12707838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.31160865" y3="-0.5568881" z3="8.05338364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.50570711" y3="-0.69365696" z3="6.27821049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.10726337" y3="-0.39209709" z3="6.98258506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.48231437" y3="-1.76270736" z3="5.67651415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.57466192" y3="-0.37437633" z3="7.36176285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93502445" y3="0.50061585" z3="7.50232087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.16080162" y3="2.09324358" z3="7.54251149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.34605067" y3="2.81032012" z3="7.73510687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.07880278" y3="2.43553685" z3="8.05716543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.35509295" y3="2.10725879" z3="6.45426797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.75228802" y3="0.69111344" z3="7.99334744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.65101812" y3="0.67284658" z3="9.09709095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.56134249" y3="-0.02435067" z3="7.75007006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.43989785" y3="0.20189872" z3="7.3631109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.48079964" y3="0.34018647" z3="6.26797345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.31434227" y3="-0.87884773" z3="7.54318208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24322554" y3="0.97355403" z3="7.91167211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.99058381" y3="2.12460357" z3="7.52834997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00106775" y3="0.67403263" z3="8.96762295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7923,-1.4503,2.8117;-1.3046,-2.3298,2.352;-2.0754,-.7556,1.9973;-2.7091,-1.7907,3.3225;-.8681,-.7739,3.8227;.1222,-.5805,3.3654;-.6959,-1.4742,4.6588;-1.4165,.5413,4.3866;-1.4373,1.3012,3.5791;-.7089,.9217,5.1459;-2.8179,.4416,5.0048;-3.5614,.2462,4.2117;-3.0779,1.4041,5.4835;-2.9655,-.6825,6.0356;-2.5616,-1.4421,8.4294;-3.6158,-1.7098,8.6588;-2.1617,-1.013,9.3707;-1.8525,-2.7858,8.1507;-2.1207,-3.0998,7.127;-2.3081,-3.5333,8.8299;-.3308,-2.8866,8.3624;-.1023,-3.9529,8.5547;-.049,-2.3509,9.2914;.5885,-2.4361,7.218;.1629,-2.7963,6.2625;1.5642,-2.949,7.3316;.8388,-.9347,7.1271;1.3116,-.5569,8.0534;1.5057,-.6937,6.2782;-.1073,-.3921,6.9826;-3.4823,-1.7627,5.6765;-2.5747,-.3744,7.3618;-1.935,.5006,7.5023;-7.1608,2.0932,7.5425;-6.3461,2.8103,7.7351;-8.0788,2.4355,8.0572;-7.3551,2.1073,6.4543;-6.7523,.6911,7.9933;-6.651,.6728,9.0971;-7.5613,-.0244,7.7501;-5.4399,.2019,7.3631;-5.4808,.3402,6.268;-5.3143,-.8788,7.5432;-4.2432,.9736,7.9117;-3.9906,2.1246,7.5283;-4.0011,.674,8.9676;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718506318108</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">0.000974543080 0.000274991572 0.031566160182 0.008511017964</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="132">-0.009790398 -0.000185930 0.000218797 0.000398515 0.000703523 0.000788626 0.000929408 0.001431271 0.001720178 0.002511317 0.002784224 0.003248669 0.004197910 0.004616802 0.005891823 0.006301992 0.007422203 0.007646599 0.009288705 0.010011969 0.010821944 0.012539324 0.012821562 0.016356516 0.019326159 0.019410865 0.023503145 0.023802808 0.032320669 0.032948027 0.033450367 0.035237140 0.036240875 0.039675590 0.041317398 0.046686259 0.047941261 0.048139102 0.050191176 0.050945061 0.052020041 0.052443799 0.052852457 0.054037356 0.054974549 0.057524536 0.058553930 0.059923070 0.061135805 0.061731527 0.065413400 0.068924687 0.070947776 0.074256076 0.076198219 0.076918699 0.077331653 0.079992330 0.083291639 0.086996137 0.096239673 0.097338674 0.098446484 0.103890490 0.105186932 0.111203346 0.114121574 0.115094499 0.117625370 0.122972639 0.131193020 0.138058988 0.138370585 0.145410632 0.151794210 0.154290318 0.164041680 0.164832839 0.168016020 0.173747340 0.176974092 0.178354750 0.191455424 0.204014965 0.209753719 0.216431051 0.221124845 0.233974940 0.255925263 0.264093079 0.316939142 0.326134504 0.356621156 0.385289404 0.413096817 0.456439436 0.504515438 0.514347337 0.557992550 0.608619446 0.610592910 0.646159219 0.687839746 0.713063268 0.742336267 0.748407782 0.758078388 0.766400757 0.771878548 0.777182886 0.783801924 0.785246587 0.798298238 0.808792208 0.811547655 0.817400200 0.826892372 0.828302370 0.845606120 0.849399632 0.863834340 0.873485710 0.892919558 0.899035239 0.903677144 0.907389664 0.910858410 0.918571789 0.922310616 0.979201860 1.252839769 1.477277636</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.78838304" y3="-1.45638875" z3="2.8118143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.30085825" y3="-2.33789424" z3="2.355482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.06822904" y3="-0.76337405" z3="1.99473493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.70736619" y3="-1.79382054" z3="3.32123508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86512876" y3="-0.77891537" z3="3.82369036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.12712198" y3="-0.58891203" z3="3.36822628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.69635527" y3="-1.47700317" z3="4.66259784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.41264913" y3="0.53904112" z3="4.38268211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.43025182" y3="1.29667032" z3="3.57301586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.70610836" y3="0.92065948" z3="5.14254748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.81584634" y3="0.44310966" z3="4.99794999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.55804203" y3="0.24959005" z3="4.20318417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.07482428" y3="1.40584871" z3="5.47669497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.96775509" y3="-0.68124992" z3="6.02756595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.57088952" y3="-1.44658777" z3="8.41923711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.62491323" y3="-1.71942969" z3="8.63780937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18041706" y3="-1.01880498" z3="9.36463395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85295848" y3="-2.78475828" z3="8.14357309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.11080178" y3="-3.09679801" z3="7.11683499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.30996418" y3="-3.53672422" z3="8.81588453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.33345278" y3="-2.87772971" z3="8.36818888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.10355788" y3="-3.94089416" z3="8.5733009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.05656369" y3="-2.33124688" z3="9.29451494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.59425024" y3="-2.43633218" z3="7.2260262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.17963251" y3="-2.80992178" z3="6.27128503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.57139916" y3="-2.94268402" z3="7.3542178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83968422" y3="-0.93423722" z3="7.12262568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.30035695" y3="-0.5462836" z3="8.05103211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.51710944" y3="-0.69782372" z3="6.28322527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.10631148" y3="-0.39381809" z3="6.96266598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.48644387" y3="-1.76011843" z3="5.6669786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.57851262" y3="-0.37639086" z3="7.35449153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93720179" y3="0.49765274" z3="7.499266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.16286481" y3="2.09728587" z3="7.56575048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.34721142" y3="2.81180461" z3="7.76277048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.07733699" y3="2.434526" z3="8.08873159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.36185251" y3="2.12462473" z3="6.47865949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.75295739" y3="0.68971002" z3="7.99860546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.64766926" y3="0.65862126" z3="9.1018577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.56311177" y3="-0.02361474" z3="7.74949327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.44320309" y3="0.20576465" z3="7.35864167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.49001717" y3="0.35008713" z3="6.26517745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.31655988" y3="-0.87549204" z3="7.53251244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24473139" y3="0.97432646" z3="7.90546403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.9904798" y3="2.12450009" z3="7.52207984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00174187" y3="0.67388176" z3="8.96093106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7884,-1.4564,2.8118;-1.3009,-2.3379,2.3555;-2.0682,-.7634,1.9947;-2.7074,-1.7938,3.3212;-.8651,-.7789,3.8237;.1271,-.5889,3.3682;-.6964,-1.477,4.6626;-1.4126,.539,4.3827;-1.4303,1.2967,3.573;-.7061,.9207,5.1425;-2.8158,.4431,4.9979;-3.558,.2496,4.2032;-3.0748,1.4058,5.4767;-2.9678,-.6812,6.0276;-2.5709,-1.4466,8.4192;-3.6249,-1.7194,8.6378;-2.1804,-1.0188,9.3646;-1.853,-2.7848,8.1436;-2.1108,-3.0968,7.1168;-2.31,-3.5367,8.8159;-.3335,-2.8777,8.3682;-.1036,-3.9409,8.5733;-.0566,-2.3312,9.2945;.5943,-2.4363,7.226;.1796,-2.8099,6.2713;1.5714,-2.9427,7.3542;.8397,-.9342,7.1226;1.3004,-.5463,8.051;1.5171,-.6978,6.2832;-.1063,-.3938,6.9627;-3.4864,-1.7601,5.667;-2.5785,-.3764,7.3545;-1.9372,.4977,7.4993;-7.1629,2.0973,7.5658;-6.3472,2.8118,7.7628;-8.0773,2.4345,8.0887;-7.3619,2.1246,6.4787;-6.753,.6897,7.9986;-6.6477,.6586,9.1019;-7.5631,-.0236,7.7495;-5.4432,.2058,7.3586;-5.49,.3501,6.2652;-5.3166,-.8755,7.5325;-4.2447,.9743,7.9055;-3.9905,2.1245,7.5221;-4.0017,.6739,8.9609;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718515957973</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">0.001560988012 0.000313434497 0.029352395467 0.008507753559</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="132">-0.009791686 -0.000320275 0.000236012 0.000398777 0.000713815 0.000790132 0.000953626 0.001460798 0.001864185 0.002530214 0.002820626 0.003294817 0.004203598 0.004617144 0.005897239 0.006311070 0.007426668 0.007646925 0.009319803 0.010012688 0.010840434 0.012539003 0.012823447 0.016356740 0.019340123 0.019416236 0.023511231 0.023806435 0.032322100 0.032955608 0.033450518 0.035238793 0.036252957 0.039728551 0.041317447 0.046695607 0.047947178 0.048139645 0.050198401 0.050945450 0.052022656 0.052447460 0.052855547 0.054052558 0.054976114 0.057524126 0.058644033 0.059935436 0.061136068 0.061790345 0.065412233 0.068942766 0.070949726 0.074258016 0.076200020 0.076924775 0.077331883 0.079992799 0.083293535 0.087003851 0.096239925 0.097372121 0.098449650 0.103918816 0.105200844 0.111203269 0.114124012 0.115098455 0.117674841 0.122973217 0.131192988 0.138059987 0.138385284 0.145410836 0.151799031 0.154292481 0.164042230 0.164846984 0.168022065 0.173747747 0.176975722 0.178399948 0.191459743 0.204012611 0.209756207 0.216462241 0.221138442 0.233976675 0.255924427 0.264095403 0.316968067 0.326216841 0.356630980 0.385291165 0.413104137 0.456450972 0.504521771 0.514455752 0.558008580 0.608636219 0.610630701 0.646186683 0.687845972 0.713069834 0.742434067 0.748407836 0.758093561 0.766403674 0.771878572 0.777183309 0.783801960 0.785247784 0.798365741 0.808799977 0.811551501 0.817423837 0.827045821 0.828313316 0.845627171 0.849414081 0.863836521 0.873492252 0.892946024 0.899036328 0.903909712 0.907390661 0.910860032 0.918573509 0.922312988 0.979228368 1.252873184 1.477277684</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.77910506" y3="-1.46445072" z3="2.81363564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.28913939" y3="-2.34820951" z3="2.36561511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.05141739" y3="-0.7747422" z3="1.99161588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.7018062" y3="-1.79919071" z3="3.31686125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86398499" y3="-0.78360197" z3="3.82897729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.13095606" y3="-0.59510473" z3="3.38043559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.70155815" y3="-1.478677" z3="4.67157985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.41496027" y3="0.53601973" z3="4.37861338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.42977698" y3="1.2896634" z3="3.56517845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.71220397" y3="0.92179065" z3="5.13922131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.82002606" y3="0.44113607" z3="4.98921483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.55972185" y3="0.24641861" z3="4.19269027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.07954401" y3="1.40469492" z3="5.46578618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.97446089" y3="-0.68150439" z3="6.02042365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.57296285" y3="-1.44796609" z3="8.40960908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.62810575" y3="-1.72351999" z3="8.62500161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18640342" y3="-1.02084625" z3="9.35761067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85069396" y3="-2.78538019" z3="8.13276071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.1017838" y3="-3.09618338" z3="7.10296502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.31310389" y3="-3.53982542" z3="8.80070719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.33153651" y3="-2.87752793" z3="8.36943195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.10055033" y3="-3.94128719" z3="8.5743326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.06677253" y3="-2.33227788" z3="9.29835407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60420395" y3="-2.43305314" z3="7.23644069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.20211909" y3="-2.81533628" z3="6.27891994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.58455076" y3="-2.93072313" z3="7.37753131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83469176" y3="-0.93062701" z3="7.12426037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.28441674" y3="-0.53050295" z3="8.05299817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.51423801" y3="-0.69419978" z3="6.28379402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.11643233" y3="-0.40422719" z3="6.95370832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.49642295" y3="-1.75952372" z3="5.66198237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.5812446" y3="-0.37642012" z3="7.34650294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93871326" y3="0.4963895" z3="7.48933449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.16226591" y3="2.10322818" z3="7.58749743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.3449814" y3="2.81498165" z3="7.7890139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.07461685" y3="2.43575944" z3="8.11808399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.36535263" y3="2.14288031" z3="6.50134221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.75304036" y3="0.69004637" z3="8.00354282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.64279003" y3="0.64745815" z3="9.10576556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.56559874" y3="-0.01806091" z3="7.75204545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.44640724" y3="0.21133102" z3="7.35278696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.49604761" y3="0.36707364" z3="6.25992285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.31892149" y3="-0.87255443" z3="7.51527325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24551738" y3="0.9765655" z3="7.90110874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98882909" y3="2.12716439" z3="7.51964991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00234503" y3="0.6733789" z3="8.95576098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7791,-1.4645,2.8136;-1.2891,-2.3482,2.3656;-2.0514,-.7747,1.9916;-2.7018,-1.7992,3.3169;-.864,-.7836,3.829;.131,-.5951,3.3804;-.7016,-1.4787,4.6716;-1.415,.536,4.3786;-1.4298,1.2897,3.5652;-.7122,.9218,5.1392;-2.82,.4411,4.9892;-3.5597,.2464,4.1927;-3.0795,1.4047,5.4658;-2.9745,-.6815,6.0204;-2.573,-1.448,8.4096;-3.6281,-1.7235,8.625;-2.1864,-1.0208,9.3576;-1.8507,-2.7854,8.1328;-2.1018,-3.0962,7.103;-2.3131,-3.5398,8.8007;-.3315,-2.8775,8.3694;-.1006,-3.9413,8.5743;-.0668,-2.3323,9.2984;.6042,-2.4331,7.2364;.2021,-2.8153,6.2789;1.5846,-2.9307,7.3775;.8347,-.9306,7.1243;1.2844,-.5305,8.053;1.5142,-.6942,6.2838;-.1164,-.4042,6.9537;-3.4964,-1.7595,5.662;-2.5812,-.3764,7.3465;-1.9387,.4964,7.4893;-7.1623,2.1032,7.5875;-6.345,2.815,7.789;-8.0746,2.4358,8.1181;-7.3654,2.1429,6.5013;-6.753,.69,8.0035;-6.6428,.6475,9.1058;-7.5656,-.0181,7.752;-5.4464,.2113,7.3528;-5.496,.3671,6.2599;-5.3189,-.8726,7.5153;-4.2455,.9766,7.9011;-3.9888,2.1272,7.5196;-4.0023,.6734,8.9558;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718522418712</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">0.001886153733 0.000381346512 0.031285993375 0.008513522508</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="132">-0.009792810 -0.000291430 0.000236758 0.000414078 0.000713470 0.000789796 0.000964075 0.001470382 0.001978442 0.002535366 0.002863431 0.003359043 0.004214400 0.004618859 0.005899777 0.006324527 0.007435347 0.007648856 0.009370198 0.010015009 0.010848302 0.012538450 0.012828965 0.016360275 0.019360020 0.019428509 0.023520883 0.023808627 0.032323453 0.032981938 0.033450635 0.035241501 0.036253591 0.039768325 0.041317501 0.046708683 0.047952131 0.048139998 0.050202724 0.050946305 0.052024421 0.052454557 0.052857653 0.054105035 0.054978744 0.057525314 0.058767485 0.059931312 0.061147630 0.061832625 0.065431496 0.068948368 0.070952050 0.074258285 0.076201981 0.076939052 0.077333696 0.079993547 0.083304983 0.087012373 0.096241327 0.097440242 0.098449161 0.103947480 0.105214492 0.111203495 0.114124440 0.115104814 0.117706774 0.122974610 0.131193042 0.138059719 0.138387122 0.145411796 0.151830040 0.154303630 0.164044494 0.164857498 0.168043204 0.173747864 0.176976910 0.178427259 0.191466762 0.204014217 0.209760593 0.216586327 0.221150973 0.234073507 0.255928408 0.264127696 0.316973212 0.326291293 0.356633253 0.385292234 0.413103874 0.456479074 0.504546110 0.514571815 0.558042083 0.608652294 0.610717079 0.646221465 0.687849622 0.713077779 0.742773452 0.748422589 0.758094550 0.766405650 0.771883142 0.777183309 0.783802779 0.785265549 0.798559704 0.808806733 0.811552064 0.817489060 0.827203895 0.828330720 0.845627252 0.849417150 0.863872068 0.873494984 0.892964688 0.899090010 0.903975187 0.907391230 0.910869851 0.918579408 0.922315758 0.979244562 1.252888318 1.477277776</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.77626661" y3="-1.47322201" z3="2.81384308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.28809629" y3="-2.3615246" z3="2.3711436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.04334113" y3="-0.78656438" z3="1.98732441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.7025641" y3="-1.80167948" z3="3.31616033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86112945" y3="-0.79044787" z3="3.82960892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.13613559" y3="-0.60656854" z3="3.38253533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.7025727" y3="-1.48256945" z3="4.67555735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.41087229" y3="0.53310665" z3="4.37334022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.42272616" y3="1.28356319" z3="3.556892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.70834125" y3="0.92072701" z3="5.13400408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.81797961" y3="0.44333833" z3="4.98169658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.55730983" y3="0.25051579" z3="4.18392928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.07584671" y3="1.40769465" z3="5.45797547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.9770687" y3="-0.67915316" z3="6.01216469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.58073507" y3="-1.45206127" z3="8.3986523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.6355818" y3="-1.73136104" z3="8.60451813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.20214171" y3="-1.02668393" z3="9.34996224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85172826" y3="-2.7850604" z3="8.12326133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.09026689" y3="-3.08999754" z3="7.09002161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.31606599" y3="-3.54549861" z3="8.78026352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.33527293" y3="-2.87105634" z3="8.37332685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.10273107" y3="-3.93190451" z3="8.58712835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.0770536" y3="-2.31893713" z3="9.30118049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60889058" y3="-2.43081703" z3="7.24461332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.21958804" y3="-2.82251712" z3="6.28656549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.58994402" y3="-2.92162579" z3="7.39962968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83479795" y3="-0.92699034" z3="7.1256973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.27045973" y3="-0.51958639" z3="8.05771412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.52539959" y3="-0.69212163" z3="6.29633833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.11559824" y3="-0.40300771" z3="6.93988277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50248705" y3="-1.7552657" z3="5.65267666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58382714" y3="-0.37785626" z3="7.33834854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93919314" y3="0.49310206" z3="7.48462007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.16342913" y3="2.10614871" z3="7.61079628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.34520863" y3="2.81562255" z3="7.81566188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.07305119" y3="2.43299042" z3="8.14936998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.37246921" y3="2.15702359" z3="6.52673659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.75223122" y3="0.68912162" z3="8.00959803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.63726133" y3="0.63426532" z3="9.11089754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.56610684" y3="-0.01718504" z3="7.7527066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.44905068" y3="0.21569105" z3="7.34887177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.50582588" y3="0.37632462" z3="6.25819816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.32113663" y3="-0.8676522" z3="7.50594592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24638624" y3="0.978339" z3="7.89518775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98818752" y3="2.12826955" z3="7.5141471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.0020421" y3="0.67352758" z3="8.9491942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7763,-1.4732,2.8138;-1.2881,-2.3615,2.3711;-2.0433,-.7866,1.9873;-2.7026,-1.8017,3.3162;-.8611,-.7904,3.8296;.1361,-.6066,3.3825;-.7026,-1.4826,4.6756;-1.4109,.5331,4.3733;-1.4227,1.2836,3.5569;-.7083,.9207,5.134;-2.818,.4433,4.9817;-3.5573,.2505,4.1839;-3.0758,1.4077,5.458;-2.9771,-.6792,6.0122;-2.5807,-1.4521,8.3987;-3.6356,-1.7314,8.6045;-2.2021,-1.0267,9.35;-1.8517,-2.7851,8.1233;-2.0903,-3.09,7.09;-2.3161,-3.5455,8.7803;-.3353,-2.8711,8.3733;-.1027,-3.9319,8.5871;-.0771,-2.3189,9.3012;.6089,-2.4308,7.2446;.2196,-2.8225,6.2866;1.5899,-2.9216,7.3996;.8348,-.927,7.1257;1.2705,-.5196,8.0577;1.5254,-.6921,6.2963;-.1156,-.403,6.9399;-3.5025,-1.7553,5.6527;-2.5838,-.3779,7.3383;-1.9392,.4931,7.4846;-7.1634,2.1061,7.6108;-6.3452,2.8156,7.8157;-8.0731,2.433,8.1494;-7.3725,2.157,6.5267;-6.7522,.6891,8.0096;-6.6373,.6343,9.1109;-7.5661,-.0172,7.7527;-5.4491,.2157,7.3489;-5.5058,.3763,6.2582;-5.3211,-.8677,7.5059;-4.2464,.9783,7.8952;-3.9882,2.1283,7.5141;-4.002,.6735,8.9492;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718529242997</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">0.001181940079 0.000297646886 0.028117256174 0.008525982818</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="132">-0.009793247 -0.000138408 0.000249456 0.000413188 0.000718712 0.000800844 0.000967380 0.001479473 0.002056139 0.002535084 0.002861759 0.003377588 0.004217053 0.004619698 0.005904590 0.006339533 0.007438250 0.007651866 0.009417267 0.010016801 0.010851524 0.012538929 0.012833079 0.016368677 0.019366092 0.019449605 0.023529277 0.023808890 0.032323985 0.033014326 0.033450885 0.035242302 0.036253837 0.039801986 0.041318397 0.046709939 0.047958604 0.048139982 0.050205324 0.050948379 0.052025323 0.052462332 0.052858457 0.054160492 0.054981292 0.057531422 0.058825151 0.059930943 0.061156486 0.061850246 0.065469562 0.068949253 0.070953579 0.074259054 0.076203499 0.076950030 0.077334829 0.079993744 0.083312550 0.087023204 0.096243514 0.097494130 0.098450953 0.103962073 0.105223449 0.111203551 0.114124731 0.115111542 0.117746531 0.122975181 0.131193979 0.138059850 0.138388922 0.145413098 0.151852334 0.154308324 0.164046523 0.164887731 0.168053325 0.173750154 0.176976763 0.178443220 0.191477005 0.204012055 0.209763652 0.216667358 0.221159081 0.234075366 0.255925006 0.264134955 0.317001675 0.326428718 0.356637109 0.385299225 0.413117459 0.456485981 0.504549094 0.514624769 0.558069894 0.608668090 0.610837652 0.646294949 0.687860880 0.713079993 0.742977529 0.748438103 0.758099665 0.766407947 0.771888065 0.777185536 0.783803899 0.785272580 0.798618968 0.808808002 0.811559190 0.817541709 0.827311103 0.828374279 0.845646124 0.849471210 0.863882917 0.873496453 0.892982103 0.899099506 0.904144875 0.907391017 0.910883770 0.918599767 0.922318209 0.979256593 1.252914708 1.477279451</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.77199465" y3="-1.48182594" z3="2.81270578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.28121692" y3="-2.37018939" z3="2.37448932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.03620874" y3="-0.79710854" z3="1.98348349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.69963014" y3="-1.8100284" z3="3.31135807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86186767" y3="-0.79705934" z3="3.83056669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.13688393" y3="-0.61425002" z3="3.38773679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.70695922" y3="-1.48742552" z3="4.67869241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.41312987" y3="0.52768723" z3="4.36846583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.42132831" y3="1.27621535" z3="3.55021315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.71381662" y3="0.91657097" z3="5.13086711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.8220045" y3="0.43978315" z3="4.97166352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.55843364" y3="0.2467029" z3="4.17180273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.07996317" y3="1.40487698" z3="5.44618218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.98445125" y3="-0.68111885" z3="6.00325351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.58453924" y3="-1.45619966" z3="8.38713329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63983316" y3="-1.73933598" z3="8.58819255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21110022" y3="-1.03197303" z3="9.34139721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84982969" y3="-2.78666267" z3="8.11061615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.08104627" y3="-3.08984848" z3="7.07381252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.31892456" y3="-3.55083496" z3="8.76239136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.3345785" y3="-2.87021432" z3="8.37355216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.10128002" y3="-3.93181402" z3="8.5855392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.08795077" y3="-2.32073681" z3="9.30530908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.619097" y3="-2.42360734" z3="7.25632928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24203221" y3="-2.81814083" z3="6.29377558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.60191302" y3="-2.90840114" z3="7.4221279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83508756" y3="-0.91909324" z3="7.13775011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.25833873" y3="-0.50666109" z3="8.07347578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.53179881" y3="-0.68105965" z3="6.31277896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.11768388" y3="-0.40404119" z3="6.94180365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51376081" y3="-1.75594305" z3="5.64554135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58728992" y3="-0.38035827" z3="7.32877667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94088286" y3="0.48930934" z3="7.47414004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.16279639" y3="2.11219919" z3="7.63142591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.342685" y3="2.81942238" z3="7.83797176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06879426" y3="2.43612967" z3="8.17748724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.37652128" y3="2.17325437" z3="6.54826923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.75157551" y3="0.69094265" z3="8.01655936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.63061863" y3="0.62772732" z3="9.1165176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.56767043" y3="-0.01144697" z3="7.7600104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.45203682" y3="0.22176857" z3="7.34509416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.51242697" y3="0.3923581" z3="6.25501537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.32270355" y3="-0.86432232" z3="7.49184726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.2463049" y3="0.98067816" z3="7.89004632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98550341" y3="2.13004273" z3="7.50878015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.9997783" y3="0.67448819" z3="8.94294005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.772,-1.4818,2.8127;-1.2812,-2.3702,2.3745;-2.0362,-.7971,1.9835;-2.6996,-1.81,3.3114;-.8619,-.7971,3.8306;.1369,-.6143,3.3877;-.707,-1.4874,4.6787;-1.4131,.5277,4.3685;-1.4213,1.2762,3.5502;-.7138,.9166,5.1309;-2.822,.4398,4.9717;-3.5584,.2467,4.1718;-3.08,1.4049,5.4462;-2.9845,-.6811,6.0033;-2.5845,-1.4562,8.3871;-3.6398,-1.7393,8.5882;-2.2111,-1.032,9.3414;-1.8498,-2.7867,8.1106;-2.081,-3.0898,7.0738;-2.3189,-3.5508,8.7624;-.3346,-2.8702,8.3736;-.1013,-3.9318,8.5855;-.088,-2.3207,9.3053;.6191,-2.4236,7.2563;.242,-2.8181,6.2938;1.6019,-2.9084,7.4221;.8351,-.9191,7.1378;1.2583,-.5067,8.0735;1.5318,-.6811,6.3128;-.1177,-.404,6.9418;-3.5138,-1.7559,5.6455;-2.5873,-.3804,7.3288;-1.9409,.4893,7.4741;-7.1628,2.1122,7.6314;-6.3427,2.8194,7.838;-8.0688,2.4361,8.1775;-7.3765,2.1733,6.5483;-6.7516,.6909,8.0166;-6.6306,.6277,9.1165;-7.5677,-.0114,7.76;-5.452,.2218,7.3451;-5.5124,.3924,6.255;-5.3227,-.8643,7.4918;-4.2463,.9807,7.89;-3.9855,2.13,7.5088;-3.9998,.6745,8.9429;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718530551167</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">0.001186260884 0.000278450243 0.025040527588 0.008421077986</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="132">-0.010041680 -0.000239513 0.000012443 0.000359745 0.000676611 0.000808621 0.000922802 0.001386996 0.001899099 0.002548172 0.002754744 0.003350780 0.004212462 0.004587409 0.005895671 0.006299850 0.007211655 0.007625185 0.009432251 0.010005418 0.010746127 0.012555834 0.012759006 0.016389166 0.019335495 0.019462290 0.023541160 0.023791740 0.032319247 0.033051493 0.033455435 0.035245952 0.036394347 0.039746849 0.041320763 0.046643910 0.047962915 0.048144273 0.050217090 0.050951842 0.052023020 0.052463443 0.052858508 0.054219537 0.054884565 0.057513330 0.058838860 0.059919458 0.061200282 0.061904143 0.065501223 0.068887500 0.070954020 0.074265332 0.076236554 0.076941188 0.077307209 0.079995031 0.083297867 0.087027258 0.096225981 0.097514201 0.098444772 0.103967997 0.105232925 0.111208064 0.114129870 0.115111553 0.117732599 0.122962919 0.131195253 0.138101824 0.138375011 0.145439831 0.151855470 0.154320731 0.164040959 0.164895287 0.168021545 0.173751088 0.177007702 0.178431768 0.191461771 0.203949289 0.209760441 0.216644894 0.221078016 0.233941385 0.255821281 0.264052260 0.317007101 0.326477472 0.356606598 0.385294450 0.413088582 0.456472391 0.504573362 0.514533270 0.558064855 0.608665137 0.611004851 0.646369329 0.687862660 0.713074358 0.742917622 0.748424443 0.758090409 0.766402164 0.771890590 0.777185415 0.783800684 0.785294135 0.798539038 0.808807343 0.811559305 0.817608974 0.827267911 0.828377882 0.845667438 0.849407722 0.863828112 0.873480387 0.892986908 0.899103542 0.904130269 0.907359106 0.910876568 0.918561167 0.922309581 0.979338631 1.252974710 1.477274919</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.77837636" y3="-1.48604535" z3="2.81688679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.29011611" y3="-2.37845703" z3="2.3828714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.0375259" y3="-0.80332085" z3="1.98495508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.70872817" y3="-1.80900112" z3="3.31474547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86806444" y3="-0.80009707" z3="3.83418417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.13178375" y3="-0.61982311" z3="3.39206105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.7154885" y3="-1.48853677" z3="4.68421282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.4183302" y3="0.52676661" z3="4.36883262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.42566164" y3="1.2734727" z3="3.54891353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.71849365" y3="0.91680853" z3="5.13053978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.82769655" y3="0.4407077" z3="4.97278279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.56561336" y3="0.2501073" z3="4.1732216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.08381559" y3="1.40566299" z3="5.44908502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.99033333" y3="-0.68271417" z3="6.0017472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.58331708" y3="-1.46984005" z3="8.37851724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63819384" y3="-1.75764355" z3="8.57449267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21336327" y3="-1.04921199" z3="9.33586227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84154271" y3="-2.7950511" z3="8.09687853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.06289725" y3="-3.08956641" z3="7.05647778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.31041934" y3="-3.56746986" z3="8.73735083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.32818126" y3="-2.87277731" z3="8.36973282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.0910876" y3="-3.93376102" z3="8.57877746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.08894319" y3="-2.32613268" z3="9.30560923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.63116897" y3="-2.4172302" z3="7.26037576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.26514391" y3="-2.81317527" z3="6.29470161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.61580425" y3="-2.89489793" z3="7.43326678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83782966" y3="-0.91084499" z3="7.14574885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.25123804" y3="-0.49727433" z3="8.08480424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.53881903" y3="-0.66572839" z3="6.32736863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.116779" y3="-0.40149936" z3="6.94446999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52471143" y3="-1.75490587" z3="5.64222667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58565131" y3="-0.38950808" z3="7.32535926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94152504" y3="0.48076519" z3="7.47427237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.15906437" y3="2.12189243" z3="7.62007696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.33506069" y3="2.82651539" z3="7.81933783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06347142" y3="2.45452235" z3="8.16440731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3744711" y3="2.17296907" z3="6.53774489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.75478128" y3="0.70247075" z3="8.01763778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.63684154" y3="0.64745659" z3="9.11810975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.57312041" y3="0.00124741" z3="7.76439438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.45569581" y3="0.22313119" z3="7.35331978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.51353843" y3="0.38512088" z3="6.26303948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.33200107" y3="-0.86047051" z3="7.5094234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24983828" y3="0.97996633" z3="7.89924231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98552524" y3="2.12890349" z3="7.52127995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99749064" y3="0.66695372" z3="8.94854209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7784,-1.486,2.8169;-1.2901,-2.3785,2.3829;-2.0375,-.8033,1.985;-2.7087,-1.809,3.3147;-.8681,-.8001,3.8342;.1318,-.6198,3.3921;-.7155,-1.4885,4.6842;-1.4183,.5268,4.3688;-1.4257,1.2735,3.5489;-.7185,.9168,5.1305;-2.8277,.4407,4.9728;-3.5656,.2501,4.1732;-3.0838,1.4057,5.4491;-2.9903,-.6827,6.0017;-2.5833,-1.4698,8.3785;-3.6382,-1.7576,8.5745;-2.2134,-1.0492,9.3359;-1.8415,-2.7951,8.0969;-2.0629,-3.0896,7.0565;-2.3104,-3.5675,8.7374;-.3282,-2.8728,8.3697;-.0911,-3.9338,8.5788;-.0889,-2.3261,9.3056;.6312,-2.4172,7.2604;.2651,-2.8132,6.2947;1.6158,-2.8949,7.4333;.8378,-.9108,7.1457;1.2512,-.4973,8.0848;1.5388,-.6657,6.3274;-.1168,-.4015,6.9445;-3.5247,-1.7549,5.6422;-2.5857,-.3895,7.3254;-1.9415,.4808,7.4743;-7.1591,2.1219,7.6201;-6.3351,2.8265,7.8193;-8.0635,2.4545,8.1644;-7.3745,2.173,6.5377;-6.7548,.7025,8.0176;-6.6368,.6475,9.1181;-7.5731,.0012,7.7644;-5.4557,.2231,7.3533;-5.5135,.3851,6.263;-5.332,-.8605,7.5094;-4.2498,.98,7.8992;-3.9855,2.1289,7.5213;-3.9975,.667,8.9485;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718527040646</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">0.001255963590 0.000247916883 0.035341574384 0.008489972145</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="132">-0.009562181 -0.000293099 0.000174197 0.000342573 0.000565651 0.000799548 0.000909477 0.001421145 0.001837154 0.002569530 0.002778752 0.003274784 0.004204840 0.004588444 0.005890126 0.006267620 0.006886741 0.007593967 0.009407918 0.009962762 0.010736877 0.012580095 0.012769192 0.016422081 0.019274887 0.019426611 0.023541537 0.023788061 0.032316268 0.033083560 0.033456318 0.035248094 0.036420845 0.039726057 0.041321530 0.046664910 0.047963130 0.048141575 0.050224998 0.050948666 0.052020029 0.052470057 0.052856856 0.054258651 0.054895066 0.057522421 0.058847208 0.059974354 0.061268717 0.061917779 0.065512644 0.068926698 0.070951475 0.074274090 0.076233989 0.076943810 0.077317184 0.080006898 0.083287168 0.087029145 0.096218292 0.097507053 0.098449539 0.103969421 0.105237226 0.111204931 0.114149299 0.115112398 0.117734960 0.122963158 0.131201327 0.138144009 0.138371525 0.145485069 0.151874143 0.154323605 0.164041410 0.164885295 0.168022914 0.173771596 0.177185221 0.178436998 0.191465555 0.203982396 0.209781557 0.216686920 0.221095037 0.234037368 0.255899428 0.264060457 0.316979121 0.326457655 0.356599565 0.385314333 0.413097972 0.456476536 0.504684917 0.514628694 0.558106198 0.608657586 0.611098843 0.646411973 0.687870153 0.713094594 0.742945679 0.748421776 0.758115386 0.766401034 0.771919427 0.777237447 0.783801333 0.785497914 0.798573890 0.808807749 0.811553396 0.817794993 0.827266964 0.828383918 0.846014911 0.849417002 0.863843467 0.873505719 0.893002139 0.899106334 0.904143464 0.907420521 0.910889505 0.918572146 0.922334599 0.979579511 1.253277850 1.477276774</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.78357665" y3="-1.47902903" z3="2.82057778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.29402345" y3="-2.36720715" z3="2.38108774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.04950115" y3="-0.79424952" z3="1.99199005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.71007654" y3="-1.80716553" z3="3.32152996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87113106" y3="-0.79451618" z3="3.83663183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.12653646" y3="-0.61119529" z3="3.39147594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.71407703" y3="-1.48485608" z3="4.6843451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.42171024" y3="0.52941083" z3="4.37672892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.4316305" y3="1.27878593" z3="3.55930874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.72130387" y3="0.91750277" z3="5.13839218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.82929721" y3="0.44000654" z3="4.98249727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.5674699" y3="0.24989792" z3="4.18356884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.08577323" y3="1.4035231" z3="5.4607906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.98906057" y3="-0.6846485" z3="6.01048703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.57985944" y3="-1.47095839" z3="8.38806768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63330865" y3="-1.75945655" z3="8.58748194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2074966" y3="-1.05149126" z3="9.34427071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.83983843" y3="-2.79634559" z3="8.10270634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.06987244" y3="-3.09280097" z3="7.06412418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.30484721" y3="-3.56716416" z3="8.74826469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.32448199" y3="-2.8750313" z3="8.36441984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.08675029" y3="-3.93630218" z3="8.57151947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.07971684" y3="-2.32898233" z3="9.29853606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.62665028" y3="-2.41900682" z3="7.24851091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24976831" y3="-2.80698609" z3="6.28424582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.60978264" y3="-2.90308334" z3="7.40954443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84169079" y3="-0.9132358" z3="7.14115757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.2682305" y3="-0.50898393" z3="8.07889567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.5365226" y3="-0.66806828" z3="6.31736262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.11108676" y3="-0.39562689" z3="6.95205093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5197145" y3="-1.75801493" z3="5.65005645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58627396" y3="-0.39013077" z3="7.33522379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94169759" y3="0.48024994" z3="7.48319255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.15951892" y3="2.1199995" z3="7.59395008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.33581838" y3="2.82761074" z3="7.78579848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06531818" y3="2.4619472" z3="8.12906574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.36984519" y3="2.1556692" z3="6.50866359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.75539151" y3="0.70663588" z3="8.01406238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.64063906" y3="0.66763319" z3="9.11587093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.57213545" y3="0.00054658" z3="7.76808524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.45376924" y3="0.21980632" z3="7.35871956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.50479153" y3="0.37893775" z3="6.26601127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.33242255" y3="-0.86601218" z3="7.51759629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24772687" y3="0.97501357" z3="7.90616715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98379607" y3="2.12420041" z3="7.52811111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99840132" y3="0.66362789" z3="8.9567428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7836,-1.479,2.8206;-1.294,-2.3672,2.3811;-2.0495,-.7942,1.992;-2.7101,-1.8072,3.3215;-.8711,-.7945,3.8366;.1265,-.6112,3.3915;-.7141,-1.4849,4.6843;-1.4217,.5294,4.3767;-1.4316,1.2788,3.5593;-.7213,.9175,5.1384;-2.8293,.44,4.9825;-3.5675,.2499,4.1836;-3.0858,1.4035,5.4608;-2.9891,-.6846,6.0105;-2.5799,-1.471,8.3881;-3.6333,-1.7595,8.5875;-2.2075,-1.0515,9.3443;-1.8398,-2.7963,8.1027;-2.0699,-3.0928,7.0641;-2.3048,-3.5672,8.7483;-.3245,-2.875,8.3644;-.0868,-3.9363,8.5715;-.0797,-2.329,9.2985;.6267,-2.419,7.2485;.2498,-2.807,6.2842;1.6098,-2.9031,7.4095;.8417,-.9132,7.1412;1.2682,-.509,8.0789;1.5365,-.6681,6.3174;-.1111,-.3956,6.9521;-3.5197,-1.758,5.6501;-2.5863,-.3901,7.3352;-1.9417,.4802,7.4832;-7.1595,2.12,7.594;-6.3358,2.8276,7.7858;-8.0653,2.4619,8.1291;-7.3698,2.1557,6.5087;-6.7554,.7066,8.0141;-6.6406,.6676,9.1159;-7.5721,.0005,7.7681;-5.4538,.2198,7.3587;-5.5048,.3789,6.266;-5.3324,-.866,7.5176;-4.2477,.975,7.9062;-3.9838,2.1242,7.5281;-3.9984,.6636,8.9567;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718523440860</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">0.001746899420 0.000324486280 0.029307054759 0.008508976324</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="132">-0.009548666 -0.000213182 0.000212702 0.000337030 0.000560506 0.000805829 0.000906313 0.001409690 0.001836061 0.002584198 0.002862811 0.003278323 0.004231833 0.004588197 0.005905772 0.006271850 0.006886178 0.007628286 0.009408534 0.009962983 0.010736221 0.012582009 0.012769248 0.016442035 0.019280022 0.019434042 0.023541723 0.023789342 0.032316542 0.033121800 0.033461383 0.035248424 0.036421387 0.039729232 0.041322912 0.046668330 0.047965002 0.048141902 0.050224797 0.050950185 0.052019692 0.052472380 0.052858610 0.054291921 0.054895592 0.057524897 0.058850183 0.060030886 0.061330357 0.061928168 0.065515278 0.068931979 0.070953362 0.074277514 0.076235187 0.076945433 0.077319779 0.080011864 0.083288374 0.087030906 0.096222350 0.097512614 0.098455724 0.103971054 0.105237933 0.111208000 0.114155820 0.115114874 0.117744781 0.122964470 0.131206461 0.138149753 0.138371631 0.145486357 0.151886782 0.154332400 0.164041419 0.164885500 0.168022593 0.173785314 0.177191983 0.178437667 0.191466656 0.204033867 0.209782244 0.216713697 0.221112090 0.234068168 0.255922012 0.264059708 0.316979161 0.326461839 0.356599637 0.385328007 0.413097919 0.456476470 0.504696777 0.514634841 0.558169095 0.608672180 0.611381431 0.646452665 0.687874467 0.713131362 0.742963986 0.748425715 0.758142291 0.766401264 0.771938580 0.777383084 0.783807703 0.785518387 0.798574196 0.808807951 0.811564389 0.817872536 0.827285574 0.828387364 0.846160051 0.849424291 0.863843902 0.873506672 0.893011998 0.899108484 0.904152085 0.907430887 0.910893333 0.918576283 0.922341811 0.979582025 1.253277851 1.477287699</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.78346605" y3="-1.47357654" z3="2.81752543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.29434322" y3="-2.36009754" z3="2.37275023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.05507714" y3="-0.78708905" z3="1.99246668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.70703965" y3="-1.80501246" z3="3.3225187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86729221" y3="-0.78895286" z3="3.830525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.12798739" y3="-0.60230013" z3="3.3807582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.7045725" y3="-1.48074229" z3="4.67588371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.41842883" y3="0.53275793" z3="4.37634157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.43234314" y3="1.28430353" z3="3.56094992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.71579052" y3="0.92014674" z3="5.13684467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.82448963" y3="0.43979431" z3="4.98621824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.56446995" y3="0.2464398" z3="4.18923783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.08300005" y3="1.40335073" z3="5.46361372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.98027617" y3="-0.68381948" z3="6.01598799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.57460442" y3="-1.45932179" z3="8.39981329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.62902407" y3="-1.73915721" z3="8.61000038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19188792" y3="-1.03518143" z3="9.35051387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84624248" y3="-2.79199882" z3="8.11887747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.08843003" y3="-3.09554815" z3="7.08558853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.30903295" y3="-3.55376116" z3="8.77713316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.32879823" y3="-2.87963407" z3="8.36396965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.09491111" y3="-3.94395854" z3="8.56087989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.06963299" y3="-2.34144531" z3="9.29969219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.6125905" y3="-2.42201176" z3="7.24029874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.22046126" y3="-2.80040925" z3="6.27767869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.59452038" y3="-2.91443076" z3="7.38554953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83612161" y3="-0.91737005" z3="7.140047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.27177155" y3="-0.52064637" z3="8.07642429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.52517974" y3="-0.6714172" z3="6.31132271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.11527393" y3="-0.39420438" z3="6.96135774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50676397" y3="-1.75967302" z3="5.65698273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58254925" y3="-0.38374929" z3="7.34091075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93975061" y3="0.48881548" z3="7.48635122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.15706792" y3="2.11249763" z3="7.58823655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.33592243" y3="2.82013932" z3="7.78545937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06601785" y3="2.44972865" z3="8.12128512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.36436693" y3="2.15048457" z3="6.50366132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.75324865" y3="0.69894214" z3="8.00565979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.64278036" y3="0.65721621" z3="9.10794869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.56885304" y3="-0.00656041" z3="7.75509165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.44906944" y3="0.21370127" z3="7.35596277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.5007684" y3="0.36392569" z3="6.2643025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.32650583" y3="-0.86766924" z3="7.52401392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24554723" y3="0.97501666" z3="7.90281422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98522481" y3="2.12484137" z3="7.52283989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99973733" y3="0.66809277" z3="8.95559871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7835,-1.4736,2.8175;-1.2943,-2.3601,2.3728;-2.0551,-.7871,1.9925;-2.707,-1.805,3.3225;-.8673,-.789,3.8305;.128,-.6023,3.3808;-.7046,-1.4807,4.6759;-1.4184,.5328,4.3763;-1.4323,1.2843,3.5609;-.7158,.9201,5.1368;-2.8245,.4398,4.9862;-3.5645,.2464,4.1892;-3.083,1.4034,5.4636;-2.9803,-.6838,6.016;-2.5746,-1.4593,8.3998;-3.629,-1.7392,8.61;-2.1919,-1.0352,9.3505;-1.8462,-2.792,8.1189;-2.0884,-3.0955,7.0856;-2.309,-3.5538,8.7771;-.3288,-2.8796,8.364;-.0949,-3.944,8.5609;-.0696,-2.3414,9.2997;.6126,-2.422,7.2403;.2205,-2.8004,6.2777;1.5945,-2.9144,7.3855;.8361,-.9174,7.14;1.2718,-.5206,8.0764;1.5252,-.6714,6.3113;-.1153,-.3942,6.9614;-3.5068,-1.7597,5.657;-2.5825,-.3837,7.3409;-1.9398,.4888,7.4864;-7.1571,2.1125,7.5882;-6.3359,2.8201,7.7855;-8.066,2.4497,8.1213;-7.3644,2.1505,6.5037;-6.7532,.6989,8.0057;-6.6428,.6572,9.1079;-7.5689,-.0066,7.7551;-5.4491,.2137,7.356;-5.5008,.3639,6.2643;-5.3265,-.8677,7.524;-4.2455,.975,7.9028;-3.9852,2.1248,7.5228;-3.9997,.6681,8.9556;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718527270248</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">0.001730988685 0.000312061359 0.024909482905 0.008523065760</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="132">-0.009528370 -0.000126222 0.000170288 0.000341003 0.000562361 0.000815202 0.000898552 0.001400961 0.001819658 0.002572212 0.002963547 0.003282091 0.004269901 0.004586729 0.005922981 0.006306493 0.006857355 0.007680661 0.009417094 0.009962664 0.010736450 0.012585030 0.012767309 0.016459198 0.019269596 0.019427308 0.023541220 0.023788961 0.032322209 0.033160924 0.033470016 0.035251012 0.036420367 0.039732742 0.041324966 0.046668282 0.047973467 0.048143008 0.050225365 0.050951249 0.052020340 0.052476292 0.052858566 0.054341734 0.054891481 0.057525482 0.058855765 0.060042086 0.061343714 0.061951684 0.065519863 0.068926685 0.070965904 0.074271238 0.076231662 0.076946734 0.077319792 0.080011025 0.083286881 0.087033677 0.096220427 0.097516452 0.098463854 0.103972682 0.105239357 0.111210230 0.114156185 0.115115393 0.117750624 0.122969576 0.131208076 0.138151008 0.138370429 0.145485538 0.151900740 0.154337967 0.164041227 0.164884843 0.168023270 0.173785681 0.177195768 0.178436882 0.191467275 0.204106802 0.209780603 0.216775767 0.221140120 0.234145873 0.255975959 0.264063087 0.316975766 0.326456132 0.356606228 0.385383974 0.413096814 0.456479910 0.504693303 0.514652100 0.558189015 0.608671787 0.611737842 0.646480146 0.687877951 0.713171927 0.742981067 0.748426000 0.758150355 0.766407140 0.771966686 0.777601327 0.783808819 0.785582122 0.798575420 0.808808152 0.811574548 0.817934671 0.827283577 0.828392111 0.846241525 0.849422589 0.863846332 0.873509030 0.893011521 0.899127825 0.904157923 0.907478619 0.910901857 0.918568925 0.922344579 0.979585888 1.253284210 1.477289326</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.77804288" y3="-1.47106224" z3="2.81340568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.28800566" y3="-2.35638112" z3="2.36816835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.05001497" y3="-0.78391444" z3="1.98909116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.70120145" y3="-1.80400229" z3="3.31736301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86260239" y3="-0.78722987" z3="3.82715058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.13233429" y3="-0.59951925" z3="3.37764033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.69939794" y3="-1.48027318" z3="4.67124034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.41399867" y3="0.5335978" z3="4.37445962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.42863272" y3="1.28583575" z3="3.55975743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.71146823" y3="0.92084411" z3="5.13480805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.81953725" y3="0.43982091" z3="4.98453762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.55890207" y3="0.24413311" z3="4.1878362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.07934619" y3="1.40400345" z3="5.45985233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.97472084" y3="-0.68153786" z3="6.01697671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.57438041" y3="-1.44520583" z3="8.4078702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.62878272" y3="-1.7187159" z3="8.62543543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18543762" y3="-1.01734535" z3="9.35397343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.8547914" y3="-2.78316465" z3="8.13141337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.10568098" y3="-3.09182076" z3="7.10161702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.31687369" y3="-3.53802615" z3="8.79692566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.33661399" y3="-2.87717969" z3="8.36734072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.10752962" y3="-3.94122151" z3="8.56865326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.06969043" y3="-2.33547792" z3="9.29808689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60031135" y3="-2.4292658" z3="7.23590928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.19889667" y3="-2.8057678" z3="6.27680304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.57905156" y3="-2.92921377" z3="7.37529002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83636297" y3="-0.9259057" z3="7.13368512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.27858774" y3="-0.53243697" z3="8.06837382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.52514374" y3="-0.68624055" z3="6.30377394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.11083519" y3="-0.39391034" z3="6.95721383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.49727698" y3="-1.75958872" z3="5.65954585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.5820639" y3="-0.37527667" z3="7.34289658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.938205" y3="0.49680748" z3="7.48478711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.16216711" y3="2.10169963" z3="7.60119049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.34631719" y3="2.81346353" z3="7.81036885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.07569389" y3="2.4279945" z3="8.13297915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.36353741" y3="2.15069438" z3="6.51517212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.75071257" y3="0.68637457" z3="8.00493027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.63832469" y3="0.63500723" z3="9.10605414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.56308334" y3="-0.02104142" z3="7.74823927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.44530158" y3="0.21393038" z3="7.34785653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.49753826" y3="0.37709397" z3="6.25571601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.31550612" y3="-0.87155542" z3="7.50222881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24399553" y3="0.97805694" z3="7.89593948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98697017" y3="2.12831697" z3="7.51420883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00147609" y3="0.67506267" z3="8.95112231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.778,-1.4711,2.8134;-1.288,-2.3564,2.3682;-2.05,-.7839,1.9891;-2.7012,-1.804,3.3174;-.8626,-.7872,3.8272;.1323,-.5995,3.3776;-.6994,-1.4803,4.6712;-1.414,.5336,4.3745;-1.4286,1.2858,3.5598;-.7115,.9208,5.1348;-2.8195,.4398,4.9845;-3.5589,.2441,4.1878;-3.0793,1.404,5.4599;-2.9747,-.6815,6.017;-2.5744,-1.4452,8.4079;-3.6288,-1.7187,8.6254;-2.1854,-1.0173,9.354;-1.8548,-2.7832,8.1314;-2.1057,-3.0918,7.1016;-2.3169,-3.538,8.7969;-.3366,-2.8772,8.3673;-.1075,-3.9412,8.5687;-.0697,-2.3355,9.2981;.6003,-2.4293,7.2359;.1989,-2.8058,6.2768;1.5791,-2.9292,7.3753;.8364,-.9259,7.1337;1.2786,-.5324,8.0684;1.5251,-.6862,6.3038;-.1108,-.3939,6.9572;-3.4973,-1.7596,5.6595;-2.5821,-.3753,7.3429;-1.9382,.4968,7.4848;-7.1622,2.1017,7.6012;-6.3463,2.8135,7.8104;-8.0757,2.428,8.133;-7.3635,2.1507,6.5152;-6.7507,.6864,8.0049;-6.6383,.635,9.1061;-7.5631,-.021,7.7482;-5.4453,.2139,7.3479;-5.4975,.3771,6.2557;-5.3155,-.8716,7.5022;-4.244,.9781,7.8959;-3.987,2.1283,7.5142;-4.0015,.6751,8.9511;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718528061266</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">0.001685725304 0.000308865347 0.029388959028 0.008512223095</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="132">-0.009530466 -0.000535834 -0.000020906 0.000319006 0.000622179 0.000812758 0.000892853 0.001397730 0.001814311 0.002590110 0.002949506 0.003303440 0.004320609 0.004585877 0.006039369 0.006315177 0.006851067 0.007726800 0.009508827 0.009988035 0.010747849 0.012588933 0.012767321 0.016496778 0.019269786 0.019446583 0.023553479 0.023794521 0.032351191 0.033209827 0.033501672 0.035255197 0.036420244 0.039765073 0.041326600 0.046666798 0.047993746 0.048147264 0.050226212 0.050951591 0.052022875 0.052479654 0.052858781 0.054407943 0.054888781 0.057525365 0.058874761 0.060070782 0.061358273 0.061978612 0.065550450 0.068923546 0.071002981 0.074270239 0.076230536 0.076948991 0.077320191 0.080010272 0.083303284 0.087037561 0.096225936 0.097543123 0.098476135 0.103985344 0.105244124 0.111215478 0.114156586 0.115116350 0.117776010 0.122975630 0.131208174 0.138150452 0.138372153 0.145501676 0.151912529 0.154349804 0.164041618 0.164913128 0.168028291 0.173785984 0.177195040 0.178438892 0.191467167 0.204136990 0.209779062 0.216818911 0.221210838 0.234189379 0.255986918 0.264068542 0.316984904 0.326468078 0.356615972 0.385535301 0.413098542 0.456483839 0.504713937 0.514666909 0.558198248 0.608685049 0.612138865 0.646511155 0.687885784 0.713237950 0.743090223 0.748436753 0.758157855 0.766410287 0.771984095 0.777834915 0.783811614 0.785615154 0.798640187 0.808811090 0.811596882 0.818078098 0.827362877 0.828408544 0.846276929 0.849489930 0.863859418 0.873515262 0.893019239 0.899159647 0.904213823 0.907493394 0.910908750 0.918584679 0.922348310 0.979590988 1.253332145 1.477291836</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.77041059" y3="-1.47899925" z3="2.8139192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.27706188" y3="-2.36334315" z3="2.37009042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.04682509" y3="-0.79532973" z3="1.98784522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.69175532" y3="-1.81435702" z3="3.32015998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.85664116" y3="-0.78846466" z3="3.82499055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.13754774" y3="-0.59892074" z3="3.37435168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.69064509" y3="-1.47772249" z3="4.67168133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.41243766" y3="0.53216064" z3="4.36812177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.42659362" y3="1.28290076" z3="3.55205075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.71286783" y3="0.92208629" z3="5.12980393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.81925897" y3="0.43630628" z3="4.97425322">
                           <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="a13" x3="-3.08317602" y3="1.40110205" z3="5.44605498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.97410021" y3="-0.68150791" z3="6.01028809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.62693521" y3="-1.70206449" z3="8.62999109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17548937" y3="-1.00448102" z3="9.34644301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.86115051" y3="-2.7789399" z3="8.13101986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.11772794" y3="-3.09202034" z3="7.1034214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.32657577" y3="-3.52738604" z3="8.8043096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.34283597" y3="-2.88251339" z3="8.36280728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.11883488" y3="-3.95106223" z3="8.54992882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.07228807" y3="-2.35408536" z3="9.3004207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.59525678" y3="-2.42532883" z3="7.23675146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.19172287" y3="-2.79069284" z3="6.27372002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.57235886" y3="-2.9304245" z3="7.3708104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83529235" y3="-0.9225177" z3="7.14770249">
                           <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="a29" x3="1.53004167" y3="-0.67851732" z3="6.32258146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.10950343" y3="-0.38860273" z3="6.96834552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.4970049" y3="-1.76076328" z3="5.65711498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58147813" y3="-0.36986798" z3="7.33490952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93834238" y3="0.50377025" z3="7.47287406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.16290981" y3="2.10110412" z3="7.62228195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.34986324" y3="2.81194518" z3="7.83975781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.07714658" y3="2.41651521" z3="8.15953352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.36519887" y3="2.16526169" z3="6.53755609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.7482778" y3="0.68055381" z3="8.00599766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.63479469" y3="0.61391797" z3="9.10736787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.56047504" y3="-0.02448999" z3="7.74172775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.44425803" y3="0.21478095" z3="7.34257646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.505514" y3="0.37418073" z3="6.2530946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.3115618" y3="-0.86673225" z3="7.50059813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24261186" y3="0.9823723" z3="7.88429464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98870903" y3="2.13184305" z3="7.49720412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99859463" y3="0.68505857" z3="8.94002726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7704,-1.479,2.8139;-1.2771,-2.3633,2.3701;-2.0468,-.7953,1.9878;-2.6918,-1.8144,3.3202;-.8566,-.7885,3.825;.1375,-.5989,3.3744;-.6906,-1.4777,4.6717;-1.4124,.5322,4.3681;-1.4266,1.2829,3.5521;-.7129,.9221,5.1298;-2.8193,.4363,4.9743;-3.5559,.2358,4.1763;-3.0832,1.4011,5.4461;-2.9741,-.6815,6.0103;-2.572,-1.4352,8.4046;-3.6269,-1.7021,8.63;-2.1755,-1.0045,9.3464;-1.8612,-2.7789,8.131;-2.1177,-3.092,7.1034;-2.3266,-3.5274,8.8043;-.3428,-2.8825,8.3628;-.1188,-3.9511,8.5499;-.0723,-2.3541,9.3004;.5953,-2.4253,7.2368;.1917,-2.7907,6.2737;1.5724,-2.9304,7.3708;.8353,-.9225,7.1477;1.2716,-.5369,8.0882;1.53,-.6785,6.3226;-.1095,-.3886,6.9683;-3.497,-1.7608,5.6571;-2.5815,-.3699,7.3349;-1.9383,.5038,7.4729;-7.1629,2.1011,7.6223;-6.3499,2.8119,7.8398;-8.0771,2.4165,8.1595;-7.3652,2.1653,6.5376;-6.7483,.6806,8.006;-6.6348,.6139,9.1074;-7.5605,-.0245,7.7417;-5.4443,.2148,7.3426;-5.5055,.3742,6.2531;-5.3116,-.8667,7.5006;-4.2426,.9824,7.8843;-3.9887,2.1318,7.4972;-3.9986,.6851,8.94;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718518872225</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">0.002247791301 0.000446062440 0.030242684845 0.008505664271</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="132">-0.009538308 -0.000387529 0.000093531 0.000367170 0.000617229 0.000817497 0.000892916 0.001403038 0.001814771 0.002597181 0.002946896 0.003340566 0.004346856 0.004585187 0.006052219 0.006373286 0.006853748 0.007746560 0.009539725 0.010000881 0.010833337 0.012619972 0.012771930 0.016513073 0.019295100 0.019450127 0.023562431 0.023800875 0.032382293 0.033240803 0.033552393 0.035261002 0.036424918 0.039785781 0.041326610 0.046666798 0.048016531 0.048152312 0.050228374 0.050951837 0.052024460 0.052479613 0.052865657 0.054466979 0.054888955 0.057525794 0.058876507 0.060075076 0.061356242 0.062000325 0.065561608 0.068925485 0.071028835 0.074276419 0.076232373 0.076948648 0.077319689 0.080013532 0.083311177 0.087039337 0.096226052 0.097560220 0.098486007 0.103995116 0.105251454 0.111217223 0.114165099 0.115116321 0.117796559 0.122984428 0.131208083 0.138152029 0.138371979 0.145525579 0.151913694 0.154374975 0.164044203 0.164957445 0.168027291 0.173785723 0.177195528 0.178439158 0.191477025 0.204175685 0.209785486 0.216820290 0.221390776 0.234223026 0.256012068 0.264067709 0.316986136 0.326472451 0.356668143 0.385759376 0.413099908 0.456483700 0.504781864 0.514669139 0.558200316 0.608690647 0.612646665 0.646528667 0.687886135 0.713314675 0.743319415 0.748458293 0.758166621 0.766433797 0.771995255 0.778116046 0.783811736 0.785635656 0.798651054 0.808812091 0.811643134 0.818298405 0.827404823 0.828418662 0.846276974 0.849545018 0.863863619 0.873525376 0.893019086 0.899181926 0.904245472 0.907509285 0.910909058 0.918592131 0.922350216 0.979606448 1.253353256 1.477295504</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">49</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.76216823" y3="-1.48854958" z3="2.8132009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.26750255" y3="-2.37607245" z3="2.37732101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.03181678" y3="-0.80863171" z3="1.98222634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.68701964" y3="-1.82006046" z3="3.31484415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.85362732" y3="-0.7943078" z3="3.82602623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.14271839" y3="-0.60680678" z3="3.37969236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.69179571" y3="-1.4805342" z3="4.67596026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.41131263" y3="0.52880799" z3="4.36157792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.42240902" y3="1.27594937" z3="3.54210059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.71399165" y3="0.92195498" z3="5.12395266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.82050619" y3="0.43591455" z3="4.96387344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.55515936" y3="0.23472993" z3="4.16409998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.08441173" y3="1.4021528" z3="5.43303621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.97947093" y3="-0.68014539" z3="6.00139523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.57661365" y3="-1.43471936" z3="8.39488941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63140572" y3="-1.70232751" z3="8.61877927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18128662" y3="-1.00406063" z3="9.33729454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.86345629" y3="-2.77666314" z3="8.12065665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.11022352" y3="-3.08229833" z3="7.08951677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.33275533" y3="-3.53027346" z3="8.78189167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.34763441" y3="-2.88002684" z3="8.36513656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.12427637" y3="-3.94749613" z3="8.55497641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.08391332" y3="-2.35084015" z3="9.30423907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.59838113" y3="-2.42269822" z3="7.24544472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.20608964" y3="-2.79358827" z3="6.28057525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.57647636" y3="-2.92169685" z3="7.39037498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83190192" y3="-0.91895669" z3="7.15399012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.25797456" y3="-0.5288512" z3="8.09751976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.53299659" y3="-0.67347529" z3="6.3356492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.11391649" y3="-0.3887675" z3="6.96554586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50582677" y3="-1.75808744" z3="5.64922988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58461044" y3="-0.36919743" z3="7.32538794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93918666" y3="0.50224727" z3="7.46221105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.16303912" y3="2.10091637" z3="7.64651459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.34904721" y3="2.81062909" z3="7.86892633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.07501134" y3="2.4120662" z3="8.18977621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.36919684" y3="2.17489506" z3="6.56295205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.74694041" y3="0.67764412" z3="8.01649126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.62481041" y3="0.60379304" z3="9.11508457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.56112436" y3="-0.02403209" z3="7.75244955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.44686861" y3="0.21881777" z3="7.339227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.51190539" y3="0.39189435" z3="6.24895019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.30931304" y3="-0.86765238" z3="7.48235711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24294695" y3="0.9861598" z3="7.87839387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.9882465" y3="2.13481015" z3="7.49033596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99575987" y3="0.68789068" z3="8.93381314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7622,-1.4885,2.8132;-1.2675,-2.3761,2.3773;-2.0318,-.8086,1.9822;-2.687,-1.8201,3.3148;-.8536,-.7943,3.826;.1427,-.6068,3.3797;-.6918,-1.4805,4.676;-1.4113,.5288,4.3616;-1.4224,1.2759,3.5421;-.714,.922,5.124;-2.8205,.4359,4.9639;-3.5552,.2347,4.1641;-3.0844,1.4022,5.433;-2.9795,-.6801,6.0014;-2.5766,-1.4347,8.3949;-3.6314,-1.7023,8.6188;-2.1813,-1.0041,9.3373;-1.8635,-2.7767,8.1207;-2.1102,-3.0823,7.0895;-2.3328,-3.5303,8.7819;-.3476,-2.88,8.3651;-.1243,-3.9475,8.555;-.0839,-2.3508,9.3042;.5984,-2.4227,7.2454;.2061,-2.7936,6.2806;1.5765,-2.9217,7.3904;.8319,-.919,7.154;1.258,-.5289,8.0975;1.533,-.6735,6.3356;-.1139,-.3888,6.9655;-3.5058,-1.7581,5.6492;-2.5846,-.3692,7.3254;-1.9392,.5022,7.4622;-7.163,2.1009,7.6465;-6.349,2.8106,7.8689;-8.075,2.4121,8.1898;-7.3692,2.1749,6.563;-6.7469,.6776,8.0165;-6.6248,.6038,9.1151;-7.5611,-.024,7.7524;-5.4469,.2188,7.3392;-5.5119,.3919,6.249;-5.3093,-.8677,7.4824;-4.2429,.9862,7.8784;-3.9882,2.1348,7.4903;-3.9958,.6879,8.9338;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718522431092</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">0.002338954469 0.000372579953 0.027949971638 0.008514845707</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="132">-0.009552600 -0.000534841 0.000159484 0.000354234 0.000626521 0.000816832 0.000893597 0.001406072 0.001815451 0.002607694 0.002967893 0.003357853 0.004350430 0.004584851 0.006071982 0.006407005 0.006858337 0.007755660 0.009568118 0.010017195 0.010899754 0.012643736 0.012776327 0.016531050 0.019333390 0.019453906 0.023574954 0.023818163 0.032414500 0.033264908 0.033621861 0.035262550 0.036430431 0.039786243 0.041326695 0.046674301 0.048053765 0.048159390 0.050233513 0.050952743 0.052026468 0.052479676 0.052879012 0.054585966 0.054894301 0.057529796 0.058879993 0.060079087 0.061357132 0.062021787 0.065565213 0.068927341 0.071045644 0.074277454 0.076233607 0.076949192 0.077326909 0.080015713 0.083322393 0.087042119 0.096226444 0.097568381 0.098505143 0.103999035 0.105254121 0.111218358 0.114176495 0.115117161 0.117795650 0.122988129 0.131208127 0.138151765 0.138372085 0.145551697 0.151916986 0.154419374 0.164047273 0.164979341 0.168028833 0.173785587 0.177194913 0.178453597 0.191485081 0.204207515 0.209795653 0.216825705 0.221595089 0.234258099 0.256029375 0.264068496 0.316996019 0.326474196 0.356695528 0.385999574 0.413103089 0.456485978 0.504823983 0.514675981 0.558203985 0.608693095 0.613282169 0.646572783 0.687889198 0.713347718 0.743387018 0.748474807 0.758176278 0.766459630 0.772000553 0.778299103 0.783811835 0.785635905 0.798652828 0.808812547 0.811652714 0.818573216 0.827405626 0.828418622 0.846287936 0.849571798 0.863864169 0.873534354 0.893019163 0.899181244 0.904248656 0.907509016 0.910911790 0.918595289 0.922354942 0.979617992 1.253405431 1.477299526</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.75673378" y3="-1.49317368" z3="2.81474105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.26194188" y3="-2.38385967" z3="2.38540199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.01791302" y3="-0.81497292" z3="1.97937429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.68653707" y3="-1.81977762" z3="3.31080598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.85325483" y3="-0.79907498" z3="3.83230304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.14684194" y3="-0.61564212" z3="3.39256041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.69967913" y3="-1.48375507" z3="4.68513674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.41138745" y3="0.52674203" z3="4.3606008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.41782483" y3="1.27123982" z3="3.53866817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.71727376" y3="0.92138401" z3="5.12478196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.82291992" y3="0.43693868" z3="4.95724478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.55521389" y3="0.23783944" z3="4.15505904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.08622903" y3="1.40302769" z3="5.42679953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.98603775" y3="-0.67944937" z3="5.9933926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.58269921" y3="-1.44331752" z3="8.38125451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.6376732" y3="-1.7180761" z3="8.59224772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19945765" y3="-1.01648017" z3="9.32972353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85943539" y3="-2.78033621" z3="8.10689999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.09616071" y3="-3.08546042" z3="7.07167038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.33285975" y3="-3.53837453" z3="8.76338465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.34477267" y3="-2.87571618" z3="8.36655497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.11850262" y3="-3.94115025" z3="8.56542712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.09473712" y3="-2.33932441" z3="9.30467236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.61171989" y3="-2.42137447" z3="7.25485982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23403961" y3="-2.804237" z3="6.28811773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.59199974" y3="-2.91240705" z3="7.41655083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83512895" y3="-0.91650623" z3="7.15216289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.25239061" y3="-0.5146933" z3="8.0947142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.5396385" y3="-0.67373397" z3="6.33550434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.11326979" y3="-0.39546712" z3="6.95281215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51729464" y3="-1.75499235" z3="5.6408169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58736459" y3="-0.37323105" z3="7.31710276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94129987" y3="0.4979374" z3="7.45754439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.16607105" y3="2.10889811" z3="7.66018636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.34988947" y3="2.81716406" z3="7.87472798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.07342386" y3="2.4200242" z3="8.21187817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.38187741" y3="2.1839483" z3="6.57883235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.74774045" y3="0.6843486" z3="8.0241699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.62128618" y3="0.60593958" z3="9.1234035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.56347045" y3="-0.01811086" z3="7.76170229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.45193145" y3="0.22393176" z3="7.34076895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.5241715" y3="0.39320604" z3="6.2529074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.3188844" y3="-0.85924749" z3="7.48760913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24520047" y3="0.9870687" z3="7.87589888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98868078" y3="2.13505443" z3="7.48722657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99462704" y3="0.68770549" z3="8.92968515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7567,-1.4932,2.8147;-1.2619,-2.3839,2.3854;-2.0179,-.815,1.9794;-2.6865,-1.8198,3.3108;-.8533,-.7991,3.8323;.1468,-.6156,3.3926;-.6997,-1.4838,4.6851;-1.4114,.5267,4.3606;-1.4178,1.2712,3.5387;-.7173,.9214,5.1248;-2.8229,.4369,4.9572;-3.5552,.2378,4.1551;-3.0862,1.403,5.4268;-2.986,-.6794,5.9934;-2.5827,-1.4433,8.3813;-3.6377,-1.7181,8.5922;-2.1995,-1.0165,9.3297;-1.8594,-2.7803,8.1069;-2.0962,-3.0855,7.0717;-2.3329,-3.5384,8.7634;-.3448,-2.8757,8.3666;-.1185,-3.9412,8.5654;-.0947,-2.3393,9.3047;.6117,-2.4214,7.2549;.234,-2.8042,6.2881;1.592,-2.9124,7.4166;.8351,-.9165,7.1522;1.2524,-.5147,8.0947;1.5396,-.6737,6.3355;-.1133,-.3955,6.9528;-3.5173,-1.755,5.6408;-2.5874,-.3732,7.3171;-1.9413,.4979,7.4575;-7.1661,2.1089,7.6602;-6.3499,2.8172,7.8747;-8.0734,2.42,8.2119;-7.3819,2.1839,6.5788;-6.7477,.6843,8.0242;-6.6213,.6059,9.1234;-7.5635,-.0181,7.7617;-5.4519,.2239,7.3408;-5.5242,.3932,6.2529;-5.3189,-.8592,7.4876;-4.2452,.9871,7.8759;-3.9887,2.1351,7.4872;-3.9946,.6877,8.9297;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718523592239</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">0.002197436825 0.000405835708 0.028218000140 0.008513200720</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="132">-0.009577197 -0.000282540 0.000136165 0.000356915 0.000627956 0.000819193 0.000894563 0.001406654 0.001815500 0.002606409 0.002982705 0.003388418 0.004350542 0.004586018 0.006076296 0.006425168 0.006862668 0.007757239 0.009580189 0.010023388 0.010991877 0.012682558 0.012792932 0.016542270 0.019387815 0.019459457 0.023587046 0.023862778 0.032445471 0.033278095 0.033705173 0.035262760 0.036441298 0.039789206 0.041326658 0.046701152 0.048101403 0.048183031 0.050249514 0.050956423 0.052029999 0.052482579 0.052909286 0.054704580 0.054908120 0.057538702 0.058887334 0.060078171 0.061356736 0.062033346 0.065573734 0.068929450 0.071049846 0.074279349 0.076235402 0.076950787 0.077345611 0.080018844 0.083325665 0.087054415 0.096227031 0.097583125 0.098532519 0.104004754 0.105258284 0.111218272 0.114205941 0.115117739 0.117796916 0.122988801 0.131208223 0.138152698 0.138374338 0.145593797 0.151917277 0.154451212 0.164048773 0.165022579 0.168034004 0.173786295 0.177196668 0.178490111 0.191489149 0.204227765 0.209812517 0.216826127 0.221801368 0.234276082 0.256043393 0.264070209 0.317000734 0.326476488 0.356713984 0.386240204 0.413105102 0.456486279 0.504980507 0.514681626 0.558245535 0.608703254 0.613883361 0.646860671 0.687924113 0.713373601 0.743450483 0.748507566 0.758221275 0.766468448 0.772001039 0.778395419 0.783812059 0.785637508 0.798653386 0.808812645 0.811660825 0.818879721 0.827411207 0.828419293 0.846300406 0.849597576 0.863868435 0.873536973 0.893020974 0.899181976 0.904252072 0.907509892 0.910913826 0.918595496 0.922359910 0.979640241 1.253440621 1.477303125</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">51</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.75907568" y3="-1.49523864" z3="2.81635629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.26523313" y3="-2.38775796" z3="2.38959292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.01473593" y3="-0.81693951" z3="1.97936211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.69194768" y3="-1.81871096" z3="3.30896995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.85749507" y3="-0.80291318" z3="3.83713239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.14501437" y3="-0.62246319" z3="3.40124862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.70923229" y3="-1.48723062" z3="4.69132887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.4143405" y3="0.52476953" z3="4.3622561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.41785354" y3="1.26794949" z3="3.53912162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.72060437" y3="0.91952416" z3="5.1270711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.82736614" y3="0.43797655" z3="4.95696794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.55939687" y3="0.24205008" z3="4.15349518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.08847323" y3="1.40418255" z3="5.42776923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.99383957" y3="-0.68068196" z3="5.99030803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.58848178" y3="-1.45739863" z3="8.37184554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.64386575" y3="-1.74039846" z3="8.57357911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2136758" y3="-1.03303259" z3="9.32601392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85208254" y3="-2.7864398" z3="8.0942211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.07240534" y3="-3.08254888" z3="7.05413735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.32539067" y3="-3.55529184" z3="8.73516665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.33950193" y3="-2.87152327" z3="8.37032197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.10733001" y3="-3.93444678" z3="8.57639834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.09931066" y3="-2.32883082" z3="9.30892096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.6241428" y3="-2.41749994" z3="7.26420731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.26092248" y3="-2.81309822" z3="6.29693341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.60758572" y3="-2.89666533" z3="7.44084556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83312277" y3="-0.91163426" z3="7.14975851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.24198248" y3="-0.498034" z3="8.09109502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.53907334" y3="-0.66828484" z3="6.33485122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.1194219" y3="-0.40077051" z3="6.94252561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52885808" y3="-1.75355301" z3="5.63499648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59116444" y3="-0.38123037" z3="7.31388424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94220146" y3="0.48611707" z3="7.45725613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.16211671" y3="2.11562114" z3="7.65822525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.34001068" y3="2.8206697" z3="7.8654599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06340901" y3="2.43551623" z3="8.21381844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.38422789" y3="2.18609198" z3="6.57751748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.75001466" y3="0.69175265" z3="8.0291803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.61923017" y3="0.62153502" z3="9.12690278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.56963225" y3="-0.00668212" z3="7.77513843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.45656686" y3="0.22636608" z3="7.34383935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.52610638" y3="0.40171593" z3="6.25470005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.32433172" y3="-0.86072085" z3="7.48424774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24680444" y3="0.98546394" z3="7.88124112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98544129" y3="2.13321894" z3="7.49652858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99463637" y3="0.67995573" z3="8.93315001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7591,-1.4952,2.8164;-1.2652,-2.3878,2.3896;-2.0147,-.8169,1.9794;-2.6919,-1.8187,3.309;-.8575,-.8029,3.8371;.145,-.6225,3.4012;-.7092,-1.4872,4.6913;-1.4143,.5248,4.3623;-1.4179,1.2679,3.5391;-.7206,.9195,5.1271;-2.8274,.438,4.957;-3.5594,.2421,4.1535;-3.0885,1.4042,5.4278;-2.9938,-.6807,5.9903;-2.5885,-1.4574,8.3718;-3.6439,-1.7404,8.5736;-2.2137,-1.033,9.326;-1.8521,-2.7864,8.0942;-2.0724,-3.0825,7.0541;-2.3254,-3.5553,8.7352;-.3395,-2.8715,8.3703;-.1073,-3.9344,8.5764;-.0993,-2.3288,9.3089;.6241,-2.4175,7.2642;.2609,-2.8131,6.2969;1.6076,-2.8967,7.4408;.8331,-.9116,7.1498;1.242,-.498,8.0911;1.5391,-.6683,6.3349;-.1194,-.4008,6.9425;-3.5289,-1.7536,5.635;-2.5912,-.3812,7.3139;-1.9422,.4861,7.4573;-7.1621,2.1156,7.6582;-6.34,2.8207,7.8655;-8.0634,2.4355,8.2138;-7.3842,2.1861,6.5775;-6.75,.6918,8.0292;-6.6192,.6215,9.1269;-7.5696,-.0067,7.7751;-5.4566,.2264,7.3438;-5.5261,.4017,6.2547;-5.3243,-.8607,7.4842;-4.2468,.9855,7.8812;-3.9854,2.1332,7.4965;-3.9946,.68,8.9332;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718522393617</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">0.002229142453 0.000370307718 0.029502683622 0.008502913632</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="132">-0.009616626 -0.000217035 0.000116930 0.000390979 0.000633867 0.000819322 0.000895050 0.001413915 0.001815788 0.002610031 0.003007448 0.003395636 0.004353161 0.004586209 0.006077282 0.006426516 0.006862561 0.007757554 0.009578850 0.010023093 0.011071717 0.012704565 0.012823508 0.016549497 0.019404015 0.019465802 0.023591398 0.023919234 0.032459894 0.033286221 0.033789700 0.035269497 0.036456460 0.039789855 0.041326760 0.046733730 0.048120627 0.048233052 0.050280702 0.050959992 0.052037399 0.052486950 0.052942965 0.054825387 0.054926114 0.057546950 0.058897622 0.060080702 0.061357114 0.062035783 0.065574430 0.068931703 0.071049957 0.074282264 0.076237127 0.076955909 0.077358626 0.080022682 0.083328184 0.087075099 0.096228803 0.097590483 0.098566123 0.104009052 0.105260599 0.111221791 0.114241517 0.115117918 0.117797868 0.122989029 0.131208319 0.138153834 0.138376699 0.145620873 0.151920457 0.154475554 0.164049166 0.165061632 0.168036379 0.173787503 0.177200746 0.178497865 0.191507922 0.204239485 0.209861588 0.216826244 0.221834626 0.234338730 0.256051904 0.264086441 0.317001007 0.326487113 0.356717639 0.386445194 0.413106422 0.456486530 0.505109466 0.514696023 0.558277533 0.608705708 0.614484450 0.647059608 0.687968683 0.713392892 0.743462873 0.748513468 0.758241381 0.766470402 0.772001876 0.778429460 0.783812005 0.785642036 0.798661181 0.808812700 0.811663070 0.819132910 0.827412617 0.828422234 0.846333723 0.849615911 0.863868563 0.873536982 0.893026789 0.899185274 0.904263151 0.907512033 0.910914330 0.918599837 0.922410304 0.979712403 1.253457987 1.477304026</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.76757066" y3="-1.49368706" z3="2.81839345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.27539085" y3="-2.38700657" z3="2.3917145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.02108788" y3="-0.81440131" z3="1.98177522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.70108946" y3="-1.81576694" z3="3.31017482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86533895" y3="-0.80377254" z3="3.83970901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.13703284" y3="-0.62375567" z3="3.40396857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.71764311" y3="-1.48948384" z3="4.69281548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.42028655" y3="0.52375272" z3="4.36684324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.42530623" y3="1.26747528" z3="3.54423438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.72478883" y3="0.91756215" z3="5.1303593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.83173707" y3="0.43704372" z3="4.96511529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.56630455" y3="0.24470961" z3="4.16305375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.09004858" y3="1.40200757" z3="5.439907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.99622334" y3="-0.68502955" z3="5.99506385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.58736018" y3="-1.47254429" z3="8.37085466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.64162574" y3="-1.76331429" z3="8.56287576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22201807" y3="-1.05281485" z3="9.32975007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84190451" y3="-2.7960698" z3="8.08914264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.06096977" y3="-3.09123628" z3="7.04740923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.31214862" y3="-3.56974354" z3="8.72809516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.3290505" y3="-2.87150028" z3="8.36685108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.09089546" y3="-3.93219839" z3="8.57573453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.09626068" y3="-2.32551332" z3="9.30381669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.63392784" y3="-2.4122885" z3="7.26245579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.27377852" y3="-2.80833104" z3="6.2945131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.6189798" y3="-2.88736656" z3="7.43972723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.8368908" y3="-0.9053827" z3="7.15013236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.24234305" y3="-0.49136156" z3="8.0924461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.54307891" y3="-0.6579504" z3="6.33646229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.11744553" y3="-0.39893958" z3="6.94207085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53230875" y3="-1.75662661" z3="5.6369911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59027898" y3="-0.39143781" z3="7.31858825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94390182" y3="0.47850444" z3="7.46670572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.15990694" y3="2.12702858" z3="7.63846975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.33503199" y3="2.83087303" z3="7.83595721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.0609537" y3="2.45612178" z3="8.19013876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3822715" y3="2.18437323" z3="6.55746804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.75230285" y3="0.70526587" z3="8.02462745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.62762294" y3="0.64262443" z3="9.12493077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.57234339" y3="0.00435825" z3="7.77143876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.45792084" y3="0.22881188" z3="7.34924098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.52125302" y3="0.39856913" z3="6.26018375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.33603941" y3="-0.85590237" z3="7.49719253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.247903" y3="0.97988172" z3="7.89308054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98095589" y3="2.12831672" z3="7.51468587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99651044" y3="0.66660178" z3="8.94272338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7676,-1.4937,2.8184;-1.2754,-2.387,2.3917;-2.0211,-.8144,1.9818;-2.7011,-1.8158,3.3102;-.8653,-.8038,3.8397;.137,-.6238,3.404;-.7176,-1.4895,4.6928;-1.4203,.5238,4.3668;-1.4253,1.2675,3.5442;-.7248,.9176,5.1304;-2.8317,.437,4.9651;-3.5663,.2447,4.1631;-3.09,1.402,5.4399;-2.9962,-.685,5.9951;-2.5874,-1.4725,8.3709;-3.6416,-1.7633,8.5629;-2.222,-1.0528,9.3298;-1.8419,-2.7961,8.0891;-2.061,-3.0912,7.0474;-2.3121,-3.5697,8.7281;-.3291,-2.8715,8.3669;-.0909,-3.9322,8.5757;-.0963,-2.3255,9.3038;.6339,-2.4123,7.2625;.2738,-2.8083,6.2945;1.619,-2.8874,7.4397;.8369,-.9054,7.1501;1.2423,-.4914,8.0924;1.5431,-.658,6.3365;-.1174,-.3989,6.9421;-3.5323,-1.7566,5.637;-2.5903,-.3914,7.3186;-1.9439,.4785,7.4667;-7.1599,2.127,7.6385;-6.335,2.8309,7.836;-8.061,2.4561,8.1901;-7.3823,2.1844,6.5575;-6.7523,.7053,8.0246;-6.6276,.6426,9.1249;-7.5723,.0044,7.7714;-5.4579,.2288,7.3492;-5.5213,.3986,6.2602;-5.336,-.8559,7.4972;-4.2479,.9799,7.8931;-3.981,2.1283,7.5147;-3.9965,.6666,8.9427;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718522459448</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">0.001719942111 0.000298747270 0.025534424582 0.008508482661</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="132">-0.009615110 -0.000103249 0.000137088 0.000397779 0.000633490 0.000820076 0.000893471 0.001350724 0.001814970 0.002612620 0.002941670 0.003386327 0.004364823 0.004588487 0.006083893 0.006426170 0.006866077 0.007757555 0.009576679 0.010025704 0.011096876 0.012705374 0.012837205 0.016554844 0.019430082 0.019471210 0.023597105 0.023981730 0.032464398 0.033290533 0.033841597 0.035298533 0.036476071 0.039783034 0.041326808 0.046784968 0.048128317 0.048278461 0.050300945 0.050960686 0.052041825 0.052489728 0.052954768 0.054879820 0.055022980 0.057568460 0.058907128 0.060083916 0.061361138 0.062038983 0.065576964 0.068949307 0.071050100 0.074282521 0.076239699 0.076962597 0.077376558 0.080026228 0.083330777 0.087103953 0.096228784 0.097586683 0.098608126 0.104008890 0.105259460 0.111225612 0.114266793 0.115118525 0.117798470 0.122989437 0.131210609 0.138157802 0.138384915 0.145640374 0.151922297 0.154491963 0.164049406 0.165070212 0.168037482 0.173789402 0.177218228 0.178502336 0.191510075 0.204247262 0.209904788 0.216832403 0.221879282 0.234345682 0.256070787 0.264090215 0.317000159 0.326506193 0.356717799 0.386556940 0.413109142 0.456488426 0.505206771 0.514701346 0.558307596 0.608707004 0.614919988 0.647290467 0.688047176 0.713409527 0.743466267 0.748518847 0.758270247 0.766472894 0.772012903 0.778437824 0.783813723 0.785654587 0.798660696 0.808812804 0.811664050 0.819232721 0.827412569 0.828421579 0.846404896 0.849639718 0.863868846 0.873536728 0.893037092 0.899197085 0.904261054 0.907545684 0.910922901 0.918604909 0.922478340 0.979778765 1.253542350 1.477306709</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.76875208" y3="-1.48767936" z3="2.81608598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.27654023" y3="-2.37775512" z3="2.38265529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.03083722" y3="-0.80643393" z3="1.983584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.69771124" y3="-1.81434616" z3="3.31360342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86163138" y3="-0.79808683" z3="3.83347803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.13774272" y3="-0.61500866" z3="3.39192892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.70720881" y3="-1.48525735" z3="4.68420349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.41630257" y3="0.52721773" z3="4.36656766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.42415436" y3="1.2735123" z3="3.54629367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.71908533" y3="0.91924785" z3="5.12944274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.82630057" y3="0.43809881" z3="4.96757242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.56159981" y3="0.24336076" z3="4.16686227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.08608347" y3="1.40323188" z3="5.44113773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.98830086" y3="-0.68240325" z3="5.9996674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.58241573" y3="-1.45820662" z3="8.3821285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63695577" y3="-1.74004692" z3="8.58667765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2051184" y3="-1.03450765" z3="9.33477476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84950735" y3="-2.78879863" z3="8.10304047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.07920629" y3="-3.08816073" z3="7.06539816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.319309" y3="-3.55458378" z3="8.75106229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.33521605" y3="-2.87484199" z3="8.36756036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.10265005" y3="-3.93786912" z3="8.57100087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.08969122" y3="-2.33346581" z3="9.30445902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.62087176" y3="-2.41914937" z3="7.25567129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.2482441" y3="-2.80812632" z3="6.28978365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.60355049" y3="-2.90290824" z3="7.42162081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83538156" y3="-0.91358277" z3="7.14761098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.2515193" y3="-0.50675661" z3="8.08847789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.53745495" y3="-0.66885293" z3="6.32984542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.1162041" y3="-0.39808553" z3="6.94852956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51982378" y3="-1.75658298" z3="5.6430385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58718077" y3="-0.38265649" z3="7.32366927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94177385" y3="0.48787445" z3="7.46815254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.16124418" y3="2.11588768" z3="7.63401881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.3405649" y3="2.82234177" z3="7.83983783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06709882" y3="2.44075359" z3="8.17973903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.37545788" y3="2.17584455" z3="6.55139754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.75144775" y3="0.69501439" z3="8.02011697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.62996491" y3="0.63222801" z3="9.12010795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.56873601" y3="-0.00696908" z3="7.76380282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.45361894" y3="0.2228106" z3="7.34812876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.51609226" y3="0.38970151" z3="6.25800955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.32598809" y3="-0.86210561" z3="7.49838444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24682411" y3="0.98154846" z3="7.88986875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98566533" y3="2.13010991" z3="7.50722285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99647025" y3="0.67489984" z3="8.9416679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7688,-1.4877,2.8161;-1.2765,-2.3778,2.3827;-2.0308,-.8064,1.9836;-2.6977,-1.8143,3.3136;-.8616,-.7981,3.8335;.1377,-.615,3.3919;-.7072,-1.4853,4.6842;-1.4163,.5272,4.3666;-1.4242,1.2735,3.5463;-.7191,.9192,5.1294;-2.8263,.4381,4.9676;-3.5616,.2434,4.1669;-3.0861,1.4032,5.4411;-2.9883,-.6824,5.9997;-2.5824,-1.4582,8.3821;-3.637,-1.74,8.5867;-2.2051,-1.0345,9.3348;-1.8495,-2.7888,8.103;-2.0792,-3.0882,7.0654;-2.3193,-3.5546,8.7511;-.3352,-2.8748,8.3676;-.1027,-3.9379,8.571;-.0897,-2.3335,9.3045;.6209,-2.4191,7.2557;.2482,-2.8081,6.2898;1.6036,-2.9029,7.4216;.8354,-.9136,7.1476;1.2515,-.5068,8.0885;1.5375,-.6689,6.3298;-.1162,-.3981,6.9485;-3.5198,-1.7566,5.643;-2.5872,-.3827,7.3237;-1.9418,.4879,7.4682;-7.1612,2.1159,7.634;-6.3406,2.8223,7.8398;-8.0671,2.4408,8.1797;-7.3755,2.1758,6.5514;-6.7514,.695,8.0201;-6.63,.6322,9.1201;-7.5687,-.007,7.7638;-5.4536,.2228,7.3481;-5.5161,.3897,6.258;-5.326,-.8621,7.4984;-4.2468,.9815,7.8899;-3.9857,2.1301,7.5072;-3.9965,.6749,8.9417;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718534716454</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">0.000348715967 0.000073705642 0.023164109803 0.008386539518</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="132">-0.009599169 0.000006682 0.000156772 0.000278095 0.000629872 0.000822574 0.000882948 0.001297043 0.001812628 0.002627115 0.002856305 0.003373264 0.004368894 0.004581251 0.006074665 0.006426043 0.006857752 0.007752759 0.009585584 0.010026886 0.011103335 0.012693128 0.012822947 0.016552606 0.019435382 0.019469235 0.023596699 0.023993872 0.032466824 0.033291864 0.033847133 0.035303209 0.036478519 0.039765342 0.041327839 0.046798235 0.048126209 0.048281776 0.050307667 0.050960990 0.052043439 0.052491606 0.052958497 0.054879355 0.055019842 0.057579055 0.058897893 0.060091634 0.061371823 0.062036101 0.065584231 0.068955683 0.071049493 0.074282536 0.076238676 0.076959013 0.077379804 0.080026525 0.083335635 0.087111191 0.096228455 0.097590578 0.098609224 0.104006172 0.105254390 0.111227506 0.114273509 0.115118419 0.117796184 0.122989710 0.131212426 0.138153744 0.138386270 0.145641551 0.151919340 0.154496812 0.164046936 0.165069650 0.168035492 0.173789311 0.177214061 0.178503047 0.191509802 0.204249229 0.209911036 0.216835343 0.221877130 0.234381414 0.256055117 0.264085365 0.316999969 0.326513030 0.356717017 0.386556157 0.413108678 0.456487252 0.505236125 0.514704916 0.558322998 0.608705262 0.614940692 0.647351122 0.688061075 0.713410132 0.743475743 0.748520559 0.758280879 0.766477161 0.772018087 0.778444483 0.783813868 0.785658291 0.798653282 0.808812721 0.811663290 0.819240714 0.827409505 0.828423719 0.846408615 0.849640444 0.863869011 0.873533959 0.893040645 0.899210102 0.904259628 0.907550131 0.910927631 0.918605188 0.922485190 0.979780507 1.253532237 1.477306878</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">54</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.76630297" y3="-1.48260152" z3="2.81125658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.27574906" y3="-2.37224356" z3="2.37466923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.02888461" y3="-0.79878662" z3="1.98115253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.6949179" y3="-1.80964432" z3="3.3091963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.85690978" y3="-0.79647147" z3="3.82895492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.14222087" y3="-0.61392848" z3="3.3865713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.70255218" y3="-1.4858881" z3="4.67779696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.40892508" y3="0.52878076" z3="4.36533339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.41666548" y3="1.27654544" z3="3.54641053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.7101516" y3="0.91856649" z3="5.1280402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.81848662" y3="0.4408947" z3="4.96768252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.55448243" y3="0.24518731" z3="4.16770929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.07811703" y3="1.40672146" z3="5.43998826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.98058711" y3="-0.67779469" z3="6.00164228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.58192772" y3="-1.44360489" z3="8.39040976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63731866" y3="-1.71863449" z3="8.60101083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19911359" y3="-1.01636383" z3="9.33931671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85778296" y3="-2.77998733" z3="8.11645725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.0951561" y3="-3.08506095" z3="7.08223321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.32807705" y3="-3.53837465" z3="8.77290653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.34246633" y3="-2.87271732" z3="8.3722849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.11445491" y3="-3.93615748" z3="8.57900483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.08811291" y3="-2.3284822" z3="9.3052705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60864655" y3="-2.42675981" z3="7.2522268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.22507999" y3="-2.81430532" z3="6.28992507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.5888863" y3="-2.91806875" z3="7.41117841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83401764" y3="-0.92292546" z3="7.14024439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.26153677" y3="-0.51800908" z3="8.07690485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.53072892" y3="-0.68483533" z3="6.31590298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.11536158" y3="-0.40040208" z3="6.94853692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50885559" y3="-1.75375627" z3="5.64604317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58547107" y3="-0.37279703" z3="7.326725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.9399135" y3="0.49837854" z3="7.4691818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.16529734" y3="2.10409705" z3="7.64196482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.34905656" y3="2.81353916" z3="7.85456608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.0742193" y3="2.41922027" z3="8.18889526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.37809713" y3="2.17130127" z3="6.5596473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.74861981" y3="0.68221641" z3="8.01733991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.62595207" y3="0.61180499" z3="9.11699078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.56312988" y3="-0.02163812" z3="7.75675921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.44955446" y3="0.21968111" z3="7.34135689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.51510404" y3="0.38914975" z3="6.25211653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.31685698" y3="-0.86452867" z3="7.48867507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.2452137" y3="0.98375548" z3="7.88256069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98855255" y3="2.13312201" z3="7.49768226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99868822" y3="0.68226186" z3="8.93716519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7663,-1.4826,2.8113;-1.2757,-2.3722,2.3747;-2.0289,-.7988,1.9812;-2.6949,-1.8096,3.3092;-.8569,-.7965,3.829;.1422,-.6139,3.3866;-.7026,-1.4859,4.6778;-1.4089,.5288,4.3653;-1.4167,1.2765,3.5464;-.7102,.9186,5.128;-2.8185,.4409,4.9677;-3.5545,.2452,4.1677;-3.0781,1.4067,5.44;-2.9806,-.6778,6.0016;-2.5819,-1.4436,8.3904;-3.6373,-1.7186,8.601;-2.1991,-1.0164,9.3393;-1.8578,-2.78,8.1165;-2.0952,-3.0851,7.0822;-2.3281,-3.5384,8.7729;-.3425,-2.8727,8.3723;-.1145,-3.9362,8.579;-.0881,-2.3285,9.3053;.6086,-2.4268,7.2522;.2251,-2.8143,6.2899;1.5889,-2.9181,7.4112;.834,-.9229,7.1402;1.2615,-.518,8.0769;1.5307,-.6848,6.3159;-.1154,-.4004,6.9485;-3.5089,-1.7538,5.646;-2.5855,-.3728,7.3267;-1.9399,.4984,7.4692;-7.1653,2.1041,7.642;-6.3491,2.8135,7.8546;-8.0742,2.4192,8.1889;-7.3781,2.1713,6.5596;-6.7486,.6822,8.0173;-6.626,.6118,9.117;-7.5631,-.0216,7.7568;-5.4496,.2197,7.3414;-5.5151,.3891,6.2521;-5.3169,-.8645,7.4887;-4.2452,.9838,7.8826;-3.9886,2.1331,7.4977;-3.9987,.6823,8.9372;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718533595980</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">0.000858686085 0.000134799678 0.036013915229 0.008485048133</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="132">-0.009609462 0.000058914 0.000183975 0.000331457 0.000579155 0.000811988 0.000878655 0.001314460 0.001804511 0.002617017 0.002854043 0.003370792 0.004368117 0.004567988 0.006063079 0.006422740 0.006847598 0.007754835 0.009578900 0.010025485 0.011118837 0.012693305 0.012826722 0.016561833 0.019392852 0.019477151 0.023591031 0.024007709 0.032470962 0.033303877 0.033903259 0.035310028 0.036484150 0.039765330 0.041328044 0.046799989 0.048127083 0.048310942 0.050315486 0.050961555 0.052045041 0.052492186 0.052967134 0.054882089 0.055129018 0.057583788 0.058906556 0.060097035 0.061386408 0.062040509 0.065584397 0.068957357 0.071045839 0.074284482 0.076238504 0.076960984 0.077380855 0.080028234 0.083325921 0.087115822 0.096229054 0.097596589 0.098639911 0.104008470 0.105257665 0.111226263 0.114283230 0.115119009 0.117796174 0.122989143 0.131213217 0.138158319 0.138386403 0.145646394 0.151921988 0.154513843 0.164046805 0.165085632 0.168033561 0.173793879 0.177212075 0.178504204 0.191501905 0.204267434 0.209919976 0.216833591 0.221872517 0.234399708 0.256050055 0.264083740 0.316998885 0.326512459 0.356720926 0.386630140 0.413110118 0.456486541 0.505268042 0.514712434 0.558328105 0.608706716 0.615334462 0.647384357 0.688066509 0.713421829 0.743475558 0.748520878 0.758282336 0.766477256 0.772018073 0.778481524 0.783816613 0.785657653 0.798653687 0.808814591 0.811666320 0.819371474 0.827409241 0.828431871 0.846529655 0.849645478 0.863869985 0.873534611 0.893041371 0.899212777 0.904279286 0.907552689 0.910927376 0.918605733 0.922534350 0.979843168 1.253532939 1.477313741</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">55</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.77560212" y3="-1.4789975" z3="2.81505464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.28480216" y3="-2.36627536" z3="2.37418122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.04470147" y3="-0.79453085" z3="1.9873993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.70065845" y3="-1.80940471" z3="3.31757357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86281619" y3="-0.79214014" z3="3.82941107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.13369625" y3="-0.60646487" z3="3.38230747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.70249133" y3="-1.48219651" z3="4.6766914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.41561367" y3="0.53077516" z3="4.37045136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.42698614" y3="1.28047727" z3="3.55331948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.71556659" y3="0.91989043" z3="5.1321861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.82328232" y3="0.43917489" z3="4.97612675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.56072234" y3="0.24412455" z3="4.17750177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.08310743" y3="1.40368447" z3="5.45081088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.98164306" y3="-0.68186429" z3="6.00827001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.57711657" y3="-1.45200644" z3="8.39435419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63155167" y3="-1.72930635" z3="8.60620885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19305242" y3="-1.02654344" z3="9.3435006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85139192" y3="-2.78655463" z3="8.11583961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.09152833" y3="-3.09010087" z3="7.08176855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.31845422" y3="-3.546896" z3="8.77260928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.33523768" y3="-2.87762029" z3="8.36697531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.10492929" y3="-3.94190004" z3="8.56720514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.07947918" y3="-2.33816134" z3="9.30228075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.61239395" y3="-2.42392757" z3="7.24718221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.2266878" y3="-2.80629425" z3="6.2838016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.5934226" y3="-2.91523896" z3="7.40070973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83617476" y3="-0.91936493" z3="7.14290953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.2641163" y3="-0.51898693" z3="8.08122762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.53204368" y3="-0.67630399" z3="6.31925691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.11372764" y3="-0.39684308" z3="6.95457332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50927253" y3="-1.75782903" z3="5.6514429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58389512" y3="-0.37910723" z3="7.33288762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93984911" y3="0.49255387" z3="7.47606813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.16121817" y3="2.10969736" z3="7.61523197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.34303061" y3="2.81841194" z3="7.82290594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.0714525" y3="2.43598082" z3="8.15288135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.36775051" y3="2.16352987" z3="6.53053282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.75156711" y3="0.6914654" z3="8.01170486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.63620796" y3="0.63494462" z3="9.1128606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.56634863" y3="-0.01312276" z3="7.75476721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.4492458" y3="0.21751396" z3="7.34944303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.50690156" y3="0.37827626" z3="6.25852475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.32096363" y3="-0.86627438" z3="7.50605266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24544166" y3="0.9798148" z3="7.89348003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98679992" y3="2.12908821" z3="7.51076761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99809714" y3="0.67530907" z3="8.94664852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7756,-1.479,2.8151;-1.2848,-2.3663,2.3742;-2.0447,-.7945,1.9874;-2.7007,-1.8094,3.3176;-.8628,-.7921,3.8294;.1337,-.6065,3.3823;-.7025,-1.4822,4.6767;-1.4156,.5308,4.3705;-1.427,1.2805,3.5533;-.7156,.9199,5.1322;-2.8233,.4392,4.9761;-3.5607,.2441,4.1775;-3.0831,1.4037,5.4508;-2.9816,-.6819,6.0083;-2.5771,-1.452,8.3944;-3.6316,-1.7293,8.6062;-2.1931,-1.0265,9.3435;-1.8514,-2.7866,8.1158;-2.0915,-3.0901,7.0818;-2.3185,-3.5469,8.7726;-.3352,-2.8776,8.367;-.1049,-3.9419,8.5672;-.0795,-2.3382,9.3023;.6124,-2.4239,7.2472;.2267,-2.8063,6.2838;1.5934,-2.9152,7.4007;.8362,-.9194,7.1429;1.2641,-.519,8.0812;1.532,-.6763,6.3193;-.1137,-.3968,6.9546;-3.5093,-1.7578,5.6514;-2.5839,-.3791,7.3329;-1.9398,.4926,7.4761;-7.1612,2.1097,7.6152;-6.343,2.8184,7.8229;-8.0715,2.436,8.1529;-7.3678,2.1635,6.5305;-6.7516,.6915,8.0117;-6.6362,.6349,9.1129;-7.5663,-.0131,7.7548;-5.4492,.2175,7.3494;-5.5069,.3783,6.2585;-5.321,-.8663,7.5061;-4.2454,.9798,7.8935;-3.9868,2.1291,7.5108;-3.9981,.6753,8.9466;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.718535840345</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">0.000305188738 0.000072031062 0.015590852310 0.003687503297</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="132">-0.009610935 0.000117846 0.000208906 0.000313955 0.000579634 0.000805520 0.000862174 0.001286130 0.001803800 0.002612722 0.002841505 0.003366696 0.004368890 0.004559080 0.006017653 0.006423665 0.006831339 0.007753901 0.009582468 0.010020651 0.011116512 0.012686874 0.012807649 0.016562882 0.019343520 0.019479808 0.023586206 0.024007451 0.032471499 0.033307845 0.033923273 0.035311839 0.036483703 0.039779255 0.041329149 0.046795698 0.048126333 0.048317096 0.050315729 0.050962990 0.052045282 0.052492301 0.052969324 0.054879801 0.055151980 0.057579181 0.058900985 0.060080898 0.061368198 0.062032850 0.065589644 0.068957542 0.071050264 0.074282250 0.076238860 0.076960393 0.077378967 0.080027631 0.083331714 0.087119206 0.096229003 0.097608946 0.098643665 0.104012112 0.105259791 0.111226859 0.114285125 0.115117721 0.117801288 0.122990211 0.131213462 0.138155307 0.138386281 0.145645104 0.151922145 0.154510559 0.164045515 0.165091304 0.168034217 0.173791258 0.177209728 0.178505097 0.191498877 0.204269446 0.209920330 0.216834218 0.221873470 0.234413405 0.256042727 0.264082914 0.317003611 0.326520120 0.356725792 0.386663884 0.413110547 0.456486962 0.505265566 0.514716070 0.558325084 0.608708309 0.615426947 0.647381102 0.688066264 0.713424152 0.743486904 0.748520719 0.758278543 0.766478959 0.772020555 0.778516327 0.783817015 0.785650028 0.798654472 0.808814476 0.811669215 0.819417005 0.827412925 0.828438154 0.846537001 0.849647666 0.863870700 0.873535211 0.893041429 0.899177290 0.904288332 0.907557989 0.910927935 0.918605404 0.922532363 0.979845596 1.253531547 1.477314227</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="-1.76945638" y3="-1.48291933" z3="2.81538716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.27743355" y3="-2.37144587" z3="2.37847938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.03471231" y3="-0.80010435" z3="1.98523823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.6967051" y3="-1.81182948" z3="3.31473556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86037438" y3="-0.79439991" z3="3.83183193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="0.1377926" y3="-0.60966075" z3="3.38815467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.70335658" y3="-1.48301304" z3="4.68083204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.41489945" y3="0.5294552" z3="4.36866706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.42447612" y3="1.27746427" z3="3.54999382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.71676822" y3="0.92035357" z3="5.13128697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.82398344" y3="0.43842807" z3="4.97133322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.5598029" y3="0.24238622" z3="4.17141693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.08481666" y3="1.40336922" z3="5.44466313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.98402474" y3="-0.68166586" z3="6.00418788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.57977235" y3="-1.45175234" z3="8.3900468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63440353" y3="-1.72947432" z3="8.6005898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19690958" y3="-1.02609972" z3="9.33970906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85292217" y3="-2.78585436" z3="8.11225705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.09026765" y3="-3.08871352" z3="7.07754349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.32083319" y3="-3.54701348" z3="8.76703304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.33731513" y3="-2.8763484" z3="8.36676064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.10687426" y3="-3.94042813" z3="8.56764026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.08364736" y3="-2.33661756" z3="9.30260842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.61261301" y3="-2.42258453" z3="7.2488475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.22994062" y3="-2.80614814" z3="6.28477583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.59373039" y3="-2.91264859" z3="7.40530446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83522645" y3="-0.9178809" z3="7.14404696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.26042786" y3="-0.51655274" z3="8.08318859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.53293446" y3="-0.67462459" z3="6.32215372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.11461861" y3="-0.39618312" z3="6.95305218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51281688" y3="-1.75723705" z3="5.64805376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58582765" y3="-0.37875916" z3="7.32864344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94042853" y3="0.49196501" z3="7.47130752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.16204613" y3="2.11012395" z3="7.62619896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.34346357" y3="2.81860957" z3="7.8333646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.07020524" y3="2.43408257" z3="8.1684722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.37296566" y3="2.16769655" z3="6.54274469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.75062986" y3="0.69086208" z3="8.01631964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.63096926" y3="0.63104925" z3="9.116578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.56631695" y3="-0.01281458" z3="7.76034808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.45066775" y3="0.21946777" z3="7.34791365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.51178058" y3="0.38362955" z3="6.25747201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.32122936" y3="-0.86496284" z3="7.50073093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24529811" y3="0.98137539" z3="7.88955195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98649665" y3="2.13021855" z3="7.50558932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99711834" y3="0.67765611" z3="8.94283367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7695,-1.4829,2.8154;-1.2774,-2.3714,2.3785;-2.0347,-.8001,1.9852;-2.6967,-1.8118,3.3147;-.8604,-.7944,3.8318;.1378,-.6097,3.3882;-.7034,-1.483,4.6808;-1.4149,.5295,4.3687;-1.4245,1.2775,3.55;-.7168,.9204,5.1313;-2.824,.4384,4.9713;-3.5598,.2424,4.1714;-3.0848,1.4034,5.4447;-2.984,-.6817,6.0042;-2.5798,-1.4518,8.39;-3.6344,-1.7295,8.6006;-2.1969,-1.0261,9.3397;-1.8529,-2.7859,8.1123;-2.0903,-3.0887,7.0775;-2.3208,-3.547,8.767;-.3373,-2.8763,8.3668;-.1069,-3.9404,8.5676;-.0836,-2.3366,9.3026;.6126,-2.4226,7.2488;.2299,-2.8061,6.2848;1.5937,-2.9126,7.4053;.8352,-.9179,7.144;1.2604,-.5166,8.0832;1.5329,-.6746,6.3222;-.1146,-.3962,6.9531;-3.5128,-1.7572,5.6481;-2.5858,-.3788,7.3286;-1.9404,.492,7.4713;-7.162,2.1101,7.6262;-6.3435,2.8186,7.8334;-8.0702,2.4341,8.1685;-7.373,2.1677,6.5427;-6.7506,.6909,8.0163;-6.631,.631,9.1166;-7.5663,-.0128,7.7603;-5.4507,.2195,7.3479;-5.5118,.3836,6.2575;-5.3212,-.865,7.5007;-4.2453,.9814,7.8896;-3.9865,2.1302,7.5056;-3.9971,.6777,8.9428;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-738.718536649249</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="132">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="132">-131.73065897 31.83800682 35.53742659 46.34388121 61.04224957 74.61209131 80.25724446 93.74501818 115.30497742 118.03962745 122.76475630 141.67941009 154.91531880 170.32370526 178.82785479 193.22202014 228.97864804 259.71381906 282.25537168 292.97702485 299.19262563 317.70887109 336.58311108 357.60564734 375.73849701 413.05096506 445.42872244 470.67957819 479.51725145 510.63022650 544.20354389 613.67502099 737.79371756 752.08851256 761.01868305 775.28009428 785.61122684 812.11490704 839.10881788 848.95473397 865.45593628 896.13904974 907.91631983 916.67957414 919.85927003 943.49724011 968.54244787 972.97377703 999.18529015 1018.08904244 1034.27389842 1040.25915434 1073.03280195 1089.07879559 1111.07325926 1112.84618604 1119.61004587 1132.21193338 1140.89904638 1143.87723599 1157.99127892 1161.42720074 1209.01802359 1227.67354692 1251.78144173 1258.73043490 1270.71839034 1297.02959954 1299.56159725 1318.34584604 1323.31236010 1333.93946361 1361.95281014 1363.36237141 1378.82990197 1381.11959408 1383.52803061 1388.64297570 1393.36791320 1398.09626091 1403.02308940 1406.41413117 1422.48612141 1425.80027844 1428.30119741 1447.60049098 1458.30406301 1473.79510409 1476.24011732 1481.89513301 1482.88418252 1484.06875071 1486.29907929 1489.42300154 1492.10639110 1493.45656346 1494.86795004 1503.78318084 1512.50935748 1520.42233283 1529.48743581 1666.96981298 1702.68199982 2837.88303228 2969.03039545 2990.25460974 3002.28348778 3005.23457439 3007.47371162 3009.47528263 3011.07136940 3018.77227454 3019.73141792 3022.57552916 3027.09024169 3036.56348136 3046.10950391 3046.47320126 3059.21003066 3069.59010694 3071.39678739 3085.29516069 3098.21525956 3098.68392286 3098.76905987 3099.80621812 3102.48650959 3117.70643430 3132.89854508 3143.56058384 3169.79461051 3188.17121140</array>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-3.44923842" y3="-3.1344968" z3="1.03921424">
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                        </atom>
                        <atom elementType="H" id="a23" x3="-2.55387543" y3="-3.33014729" z3="-0.46842366">
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                        </atom>
                        <atom elementType="C" id="a24" x3="-3.65054115" y3="-1.46687866" z3="-0.27959297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.71933369" y3="-0.6446576" z3="0.45675851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-4.68334013" y3="-1.84435057" z3="-0.41403288">
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                        </atom>
                        <atom elementType="C" id="a27" x3="-3.16058354" y3="-0.91405556" z3="-1.61338496">
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="O" id="a31" x3="-0.17218826" y3="0.57627837" z3="1.65714918">
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                        </atom>
                        <atom elementType="C" id="a32" x3="0.05756398" y3="-0.65504103" z3="-0.34658693">
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a34" x3="5.20055128" y3="0.19667869" z3="-0.12498092">
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a36" x3="6.25021486" y3="-0.14490702" z3="-0.05226237">
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                        </atom>
                        <atom elementType="H" id="a37" x3="5.16445556" y3="1.25664615" z3="0.1862118">
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                        </atom>
                        <atom elementType="C" id="a38" x3="4.27262996" y3="-0.64861651" z3="0.74691346">
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                        </atom>
                        <atom elementType="H" id="a39" x3="4.38946554" y3="-1.71812157" z3="0.48050577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="2.79074106" y3="-0.26412421" z3="0.62422856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="2.23833206" y3="-0.6318095" z3="-0.74924989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="2.46821009" y3="0.07110898" z3="-1.74288352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="2.12066839" y3="-1.74312839" z3="-0.8691105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" 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 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1704,3.2085,1.1911;-3.1047,3.3059,1.7742;-1.8107,4.2285,.9547;-1.4194,2.7047,1.8232;-2.3972,2.3913,-.0795;-3.2637,2.7918,-.6417;-2.6628,1.36,.2128;-1.1834,2.3404,-1.0135;-1.0092,3.3502,-1.4376;-1.4261,1.6867,-1.8712;.114,1.8506,-.3547;.4716,2.6035,.3698;.8946,1.7247,-1.128;-.0412,.5348,.4144;-.2111,-1.996,.2918;.6078,-2.2005,1.0137;-.126,-2.7914,-.4761;-1.5189,-2.2069,1.0859;-1.69,-1.3038,1.6973;-1.3278,-3.0286,1.8037;-2.7997,-2.5935,.3243;-3.4492,-3.1345,1.0392;-2.5539,-3.3301,-.4684;-3.6505,-1.4669,-.2796;-3.7193,-.6447,.4568;-4.6833,-1.8444,-.414;-3.1606,-.9141,-1.6134;-3.1254,-1.7104,-2.3805;-3.8278,-.114,-1.9823;-2.1475,-.4964,-1.5132;-.1722,.5763,1.6571;.0576,-.655,-.3466;-.0549,-.5676,-1.4305;5.2006,.1967,-.125;4.8787,.1589,-1.1785;6.2502,-.1449,-.0523;5.1645,1.2566,.1862;4.2726,-.6486,.7469;4.3895,-1.7181,.4805;4.5833,-.5633,1.8063;2.7907,-.2641,.6242;2.6749,.8242,.7721;2.2072,-.7582,1.4189;2.2383,-.6318,-.7492;2.4682,.0711,-1.7429;2.1207,-1.7431,-.8691;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.10472281" y3="3.30590305" z3="1.77418743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.81070553" y3="4.22853819" z3="0.95474398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.41942064" y3="2.70471152" z3="1.8232103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.39720952" y3="2.3913338" z3="-0.07952074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.26373956" y3="2.79180011" z3="-0.64171983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.66284883" y3="1.36000875" z3="0.21279452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.18339153" y3="2.34039402" z3="-1.01350864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.00920141" y3="3.35017488" z3="-1.43757889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.42608536" y3="1.68672432" z3="-1.87117611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="0.11395448" y3="1.85058832" z3="-0.35472655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="0.4716308" y3="2.60345933" z3="0.36982963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.89456876" y3="1.72469484" z3="-1.12801742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-0.04116927" y3="0.53476617" z3="0.41440352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.211107" y3="-1.99601701" z3="0.29179184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.60784181" y3="-2.20051815" z3="1.01373846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.126027" y3="-2.79144185" z3="-0.47611647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.51885322" y3="-2.20685013" z3="1.08593021">
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                        <atom elementType="H" id="a19" x3="-1.68999732" y3="-1.30376324" z3="1.69734862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-2.79965461" y3="-2.59350723" z3="0.32430693">
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                        </atom>
                        <atom elementType="H" id="a22" x3="-3.44923842" y3="-3.1344968" z3="1.03921424">
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                        </atom>
                        <atom elementType="H" id="a23" x3="-2.55387543" y3="-3.33014729" z3="-0.46842366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-3.65054115" y3="-1.46687866" z3="-0.27959297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.71933369" y3="-0.6446576" z3="0.45675851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-4.68334013" y3="-1.84435057" z3="-0.41403288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="-2.14747872" y3="-0.4964135" z3="-1.51315047">
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                        </atom>
                        <atom elementType="O" id="a31" x3="-0.17218826" y3="0.57627837" z3="1.65714918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a35" x3="4.87868557" y3="0.15885841" z3="-1.17850784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="H" id="a36" x3="6.25021486" y3="-0.14490702" z3="-0.05226237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="4.27262996" y3="-0.64861651" z3="0.74691346">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" 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 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.1704,3.2085,1.1911;-3.1047,3.3059,1.7742;-1.8107,4.2285,.9547;-1.4194,2.7047,1.8232;-2.3972,2.3913,-.0795;-3.2637,2.7918,-.6417;-2.6628,1.36,.2128;-1.1834,2.3404,-1.0135;-1.0092,3.3502,-1.4376;-1.4261,1.6867,-1.8712;.114,1.8506,-.3547;.4716,2.6035,.3698;.8946,1.7247,-1.128;-.0412,.5348,.4144;-.2111,-1.996,.2918;.6078,-2.2005,1.0137;-.126,-2.7914,-.4761;-1.5189,-2.2069,1.0859;-1.69,-1.3038,1.6973;-1.3278,-3.0286,1.8037;-2.7997,-2.5935,.3243;-3.4492,-3.1345,1.0392;-2.5539,-3.3301,-.4684;-3.6505,-1.4669,-.2796;-3.7193,-.6447,.4568;-4.6833,-1.8444,-.414;-3.1606,-.9141,-1.6134;-3.1254,-1.7104,-2.3805;-3.8278,-.114,-1.9823;-2.1475,-.4964,-1.5132;-.1722,.5763,1.6571;.0576,-.655,-.3466;-.0549,-.5676,-1.4305;5.2006,.1967,-.125;4.8787,.1589,-1.1785;6.2502,-.1449,-.0523;5.1645,1.2566,.1862;4.2726,-.6486,.7469;4.3895,-1.7181,.4805;4.5833,-.5633,1.8063;2.7907,-.2641,.6242;2.6749,.8242,.7721;2.2072,-.7582,1.4189;2.2383,-.6318,-.7492;2.4682,.0711,-1.7429;2.1207,-1.7431,-.8691;</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">-738.718536649249</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.418333072795</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.300203576454</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">0.436206388543</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439983126820</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.278553522429</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067476929</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000053450079</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber" units="nonsi2:hartree.K-1">1</scalar>
                     <list cmlx:templateRef="entropy-rot"/>
                     <scalar cmlx:templateRef="entropy-vib" dataType="xsd:double" dictRef="cc:s.vib" units="nonsi2:hartree.K-1">0.000117936023</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.368766113921</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.349770535328</scalar>
                  </module>
                  <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">-738.718536649249</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.418333072795</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.300203576454</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">0.436206388543</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439983126820</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.278553522429</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067476929</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000053450079</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber" units="nonsi2:hartree.K-1">1</scalar>
                     <list cmlx:templateRef="entropy-rot"/>
                     <scalar cmlx:templateRef="entropy-vib" dataType="xsd:double" dictRef="cc:s.vib" units="nonsi2:hartree.K-1">0.000117936023</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.368766113921</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.349770535328</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-1.76945638" y3="-1.48291933" z3="2.81538716">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-1.27743355" y3="-2.37144587" z3="2.37847938">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-2.03471231" y3="-0.80010435" z3="1.98523823">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-2.6967051" y3="-1.81182948" z3="3.31473556">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-0.86037438" y3="-0.79439991" z3="3.83183193">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="0.1377926" y3="-0.60966075" z3="3.38815467">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-0.70335658" y3="-1.48301304" z3="4.68083204">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-1.41489945" y3="0.5294552" z3="4.36866706">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-1.42447612" y3="1.27746427" z3="3.54999382">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-0.71676822" y3="0.92035357" z3="5.13128697">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-2.82398344" y3="0.43842807" z3="4.97133322">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-3.5598029" y3="0.24238622" z3="4.17141693">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-3.08481666" y3="1.40336922" z3="5.44466313">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-2.98402474" y3="-0.68166586" z3="6.00418788">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-2.57977235" y3="-1.45175234" z3="8.3900468">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-3.63440353" y3="-1.72947432" z3="8.6005898">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-2.19690958" y3="-1.02609972" z3="9.33970906">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-1.85292217" y3="-2.78585436" z3="8.11225705">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-2.09026765" y3="-3.08871352" z3="7.07754349">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="-2.32083319" y3="-3.54701348" z3="8.76703304">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a21" x3="-0.33731513" y3="-2.8763484" z3="8.36676064">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a22" x3="-0.10687426" y3="-3.94042813" z3="8.56764026">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a23" x3="-0.08364736" y3="-2.33661756" z3="9.30260842">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a24" x3="0.61261301" y3="-2.42258453" z3="7.2488475">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a25" x3="0.22994062" y3="-2.80614814" z3="6.28477583">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a26" x3="1.59373039" y3="-2.91264859" z3="7.40530446">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a27" x3="0.83522645" y3="-0.9178809" z3="7.14404696">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a28" x3="1.26042786" y3="-0.51655274" z3="8.08318859">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a29" x3="1.53293446" y3="-0.67462459" z3="6.32215372">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a30" x3="-0.11461861" y3="-0.39618312" z3="6.95305218">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="O" id="a31" x3="-3.51281688" y3="-1.75723705" z3="5.64805376">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="C" id="a32" x3="-2.58582765" y3="-0.37875916" z3="7.32864344">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a33" x3="-1.94042853" y3="0.49196501" z3="7.47130752">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a34" x3="-7.16204613" y3="2.11012395" z3="7.62619896">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a35" x3="-6.34346357" y3="2.81860957" z3="7.8333646">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a36" x3="-8.07020524" y3="2.43408257" z3="8.1684722">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a37" x3="-7.37296566" y3="2.16769655" z3="6.54274469">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a38" x3="-6.75062986" y3="0.69086208" z3="8.01631964">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a39" x3="-6.63096926" y3="0.63104925" z3="9.116578">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a40" x3="-7.56631695" y3="-0.01281458" z3="7.76034808">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a41" x3="-5.45066775" y3="0.21946777" z3="7.34791365">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a42" x3="-5.51178058" y3="0.38362955" z3="6.25747201">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a43" x3="-5.32122936" y3="-0.86496284" z3="7.50073093">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a44" x3="-4.24529811" y3="0.98137539" z3="7.88955195">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="O" id="a45" x3="-3.98649665" y3="2.13021855" z3="7.50558932">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a46" x3="-3.99711834" y3="0.67765611" z3="8.94283367">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" 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 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
               </bondArray>
               <formula concise="C15H29O2">
                  <atomArray count="15 29 2" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999994</scalar>
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